LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (4.98874 2.88025 136.4) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65166 5.7605 7.05515 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, 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 -346.6989 -346.6989 2776.7266 -1899.0772 -1899.0772 12128.334 -346.6989 0 100 -347.52867 -347.52867 -575.90886 -589.51896 -374.43541 -763.7722 -347.52867 0 200 -347.53748 -347.53748 -160.92078 -38.565022 -121.01917 -323.17816 -347.53748 0 300 -347.53988 -347.53988 -146.17249 -197.21501 62.28726 -303.58972 -347.53988 0 400 -348.21212 -348.21212 28.642373 51.137386 107.75271 -72.962973 -348.21212 0 500 -348.36575 -348.36575 -345.07733 115.34136 162.81409 -1313.3874 -348.36575 0 600 -348.40464 -348.40464 -335.70677 -192.57409 -700.30008 -114.24615 -348.40464 0 700 -348.43281 -348.43281 413.0204 202.03286 284.92249 752.10584 -348.43281 0 800 -348.44752 -348.44752 -139.60333 -90.447036 -224.66064 -103.7023 -348.44752 0 900 -348.45197 -348.45197 -80.462023 37.855819 -127.19318 -152.04871 -348.45197 0 1000 -348.4575 -348.4575 -144.26052 -196.5137 -127.92079 -108.34707 -348.4575 0 1100 -348.45908 -348.45908 -109.908 -80.903526 -288.92984 40.109365 -348.45908 0 1200 -348.46045 -348.46045 9.4274889 -21.018301 -11.636894 60.937662 -348.46045 0 1300 -348.46104 -348.46104 -6.7230243 -24.711259 -12.117116 16.659302 -348.46104 0 1400 -348.46138 -348.46138 2.2700915 1.0375541 7.3253149 -1.5525944 -348.46138 0 1500 -348.46151 -348.46151 -1.5907443 1.3414625 -31.403872 25.290177 -348.46151 0 1600 -348.46184 -348.46184 -4.0310461 0.34487125 -6.3155463 -6.1224633 -348.46184 0 1700 -348.46188 -348.46188 -2.6946439 2.0534853 -13.823251 3.6858343 -348.46188 0 1800 -348.46192 -348.46192 9.2728571 5.5536805 6.8830384 15.381853 -348.46192 0 1900 -348.46197 -348.46197 -14.948556 -45.121967 24.610656 -24.334356 -348.46197 0 2000 -348.46199 -348.46199 -0.99002928 -0.55862395 -1.8625251 -0.54893883 -348.46199 0 2100 -348.462 -348.462 -0.7665931 3.8757041 -8.211443 2.0359596 -348.462 0 2200 -348.462 -348.462 0.78637176 2.061633 -0.5594552 0.8569375 -348.462 0 2300 -348.462 -348.462 -2.3790664 0.39446696 -5.3262465 -2.2054198 -348.462 0 2400 -348.462 -348.462 -0.19997437 0.093732067 -0.59338141 -0.10027377 -348.462 0 2500 -348.462 -348.462 -0.42911394 -0.27029545 -0.25527933 -0.76176704 -348.462 0 2600 -348.462 -348.462 -0.071797862 -0.081141712 -0.13294641 -0.0013054649 -348.462 0 2700 -348.462 -348.462 -0.28709177 -0.36557117 -0.18739328 -0.30831087 -348.462 0 2791 -348.462 -348.462 0.025024662 0.034348596 0.037996054 0.0027293352 -348.462 0 Loop time of 17.7274 on 1 procs for 2791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.698901304 -348.461998707 -348.461998707 Force two-norm initial, final = 16.456 8.20464e-05 Force max component initial, final = 14.8363 4.63387e-05 Final line search alpha, max atom move = 1 4.63387e-05 Iterations, force evaluations = 2791 5578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.745 | 14.745 | 14.745 | 0.0 | 83.18 Neigh | 1.9316 | 1.9316 | 1.9316 | 0.0 | 10.90 Comm | 0.36746 | 0.36746 | 0.36746 | 0.0 | 2.07 Output | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6823 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 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 = 1221 Dangerous builds = 750 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -346.67084 -346.67084 2803.8106 2445.0208 -6181.7023 12148.113 -346.67084 0 2800 -347.34772 -347.34772 -2380.9883 -1508.3989 -1418.6724 -4215.8936 -347.34772 0 2900 -348.17216 -348.17216 -61.484945 377.97726 -786.70535 224.27325 -348.17216 0 3000 -348.36691 -348.36691 -129.1623 -185.93025 217.41146 -418.96812 -348.36691 0 3100 -348.43184 -348.43184 94.896129 55.697396 109.76532 119.22567 -348.43184 0 3200 -348.44284 -348.44284 38.645129 15.280196 63.95409 36.701101 -348.44284 0 3300 -348.44546 -348.44546 9.897728 4.2046481 21.006285 4.4822508 -348.44546 0 3400 -348.44624 -348.44624 -1.7122114 0.68547162 1.7964425 -7.6185484 -348.44624 0 3500 -348.44658 -348.44658 -35.549472 -10.037594 -37.083844 -59.526977 -348.44658 0 3600 -348.44684 -348.44684 -17.049651 -21.30043 -25.840757 -4.0077664 -348.44684 0 3700 -348.44719 -348.44719 4.1671694 0.54852142 -5.0238442 16.976831 -348.44719 0 3800 -348.4472 -348.4472 0.49286852 1.3976354 -1.2855343 1.3665045 -348.4472 0 3900 -348.44721 -348.44721 0.55986091 0.42610774 0.72224647 0.53122852 -348.44721 0 4000 -348.44721 -348.44721 0.7146841 0.71093442 0.79169809 0.64141978 -348.44721 0 4100 -348.44721 -348.44721 0.61361782 1.7152609 -0.96072147 1.086314 -348.44721 0 4200 -348.44722 -348.44722 0.74316467 0.60948814 0.43474791 1.185258 -348.44722 0 4300 -348.44722 -348.44722 0.11602799 1.2354236 -0.21907175 -0.66826785 -348.44722 0 4400 -348.44722 -348.44722 -0.69625066 -0.80056204 0.17065779 -1.4588477 -348.44722 0 4500 -348.44722 -348.44722 0.43811738 0.045872614 0.33762716 0.93085236 -348.44722 0 4600 -348.44722 -348.44722 0.73275515 1.0800982 0.95230387 0.16586336 -348.44722 0 4700 -348.44722 -348.44722 -0.026438276 -0.0025626966 -0.16626156 0.089509431 -348.44722 0 4800 -348.44722 -348.44722 -0.20808993 -0.067297409 -0.2175839 -0.33938848 -348.44722 0 4900 -348.44722 -348.44722 0.002046897 0.0011932966 0.0066501074 -0.0017027129 -348.44722 0 5000 -348.44722 -348.44722 0.038209579 0.029573893 0.087861256 -0.0028064112 -348.44722 0 5100 -348.44722 -348.44722 0.022439822 0.027052354 0.053847862 -0.01358075 -348.44722 0 5200 -348.44722 -348.44722 -0.0079202955 -0.0049848162 0.011684152 -0.030460222 -348.44722 0 5300 -348.44722 -348.44722 -0.0010392206 0.0026835125 -0.002412014 -0.0033891604 -348.44722 0 5386 -348.44722 -348.44722 -0.02710732 -0.034665828 -0.022799829 -0.023856302 -348.44722 0 Loop time of 15.798 on 1 procs for 2595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.670841981 -348.447217913 -348.447217913 Force two-norm initial, final = 18.0379 6.04682e-05 Force max component initial, final = 14.8592 4.22764e-05 Final line search alpha, max atom move = 1 4.22764e-05 Iterations, force evaluations = 2595 5187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 87.97 Neigh | 0.9637 | 0.9637 | 0.9637 | 0.0 | 6.10 Comm | 0.28948 | 0.28948 | 0.28948 | 0.0 | 1.83 Output | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6467 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 601 Dangerous builds = 351 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5386 -348.44722 -348.44722 -0.02710732 -0.034665828 -0.022799829 -0.023856302 -348.44722 0 5400 -348.44722 -348.44722 -0.042732197 -0.049595561 -0.05757888 -0.02102215 -348.44722 0 5500 -348.44722 -348.44722 -1.8337103e-05 -1.1347896e-05 -2.1125458e-05 -2.2537955e-05 -348.44722 0 5600 -348.44722 -348.44722 1.3685889e-08 9.6718877e-09 3.4203942e-08 -2.8181633e-09 -348.44722 0 5700 -348.44722 -348.44722 -2.8841213e-09 -1.7024688e-09 -1.0816844e-09 -5.8682108e-09 -348.44722 0 5758 -348.44722 -348.44722 -4.3723565e-09 -1.5279793e-08 7.8080273e-09 -5.6453038e-09 -348.44722 0 Loop time of 2.1004 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.447217913 -348.447217913 -348.447217913 Force two-norm initial, final = 6.02359e-05 2.22441e-11 Force max component initial, final = 4.24041e-05 1.86906e-11 Final line search alpha, max atom move = 1 1.86906e-11 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 1.47 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.03 Other | | 0.09487 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5758 -348.4313 -348.4313 27.533403 -503.80196 476.13026 110.27191 -348.4313 0 5800 -348.4316 -348.4316 -5.6414392 -6.3303668 -0.13928325 -10.454668 -348.4316 0 5900 -348.43161 -348.43161 -0.14984469 1.6285631 -2.7996563 0.72155915 -348.43161 0 6000 -348.43161 -348.43161 0.36538121 -0.42520216 0.35160016 1.1697456 -348.43161 0 6100 -348.43161 -348.43161 -0.3080167 -0.54845589 -0.48990015 0.11430593 -348.43161 0 6200 -348.43161 -348.43161 -0.061749785 -0.046996886 -0.096364371 -0.041888097 -348.43161 0 6300 -348.43161 -348.43161 0.019986131 0.00061492242 -0.0035978392 0.062941309 -348.43161 0 6312 -348.43161 -348.43161 -0.00079623367 0.00026457821 0.00053720437 -0.0031904836 -348.43161 0 Loop time of 3.17346 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.431297579 -348.431605705 -348.431605705 Force two-norm initial, final = 0.859693 6.82806e-06 Force max component initial, final = 0.616264 3.90258e-06 Final line search alpha, max atom move = 1 3.90258e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9423 | 2.9423 | 2.9423 | 0.0 | 92.72 Neigh | 0.041092 | 0.041092 | 0.041092 | 0.0 | 1.29 Comm | 0.053902 | 0.053902 | 0.053902 | 0.0 | 1.70 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.03 Other | | 0.1348 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 6312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6312 -348.3907 -348.3907 63.979468 -527.44846 456.82735 262.55951 -348.3907 0 6400 -348.39138 -348.39138 2.6466695 2.0640941 2.9352743 2.9406402 -348.39138 0 6500 -348.39139 -348.39139 -0.27846508 -0.12283814 -0.8133207 0.10076361 -348.39139 0 6600 -348.39139 -348.39139 -0.38334459 -0.43901188 -0.41877745 -0.29224443 -348.39139 0 6700 -348.39139 -348.39139 0.11564831 0.17277481 0.065037573 0.10913256 -348.39139 0 6800 -348.39139 -348.39139 -0.023056785 -0.022675627 -0.04254832 -0.0039464076 -348.39139 0 6900 -348.39139 -348.39139 -0.002052954 0.018635648 -0.00043454101 -0.024359968 -348.39139 0 6985 -348.39139 -348.39139 0.033056093 0.037471423 0.037317779 0.024379077 -348.39139 0 Loop time of 3.90615 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.390702818 -348.391385424 -348.391385424 Force two-norm initial, final = 0.917354 8.30872e-05 Force max component initial, final = 0.645205 4.58576e-05 Final line search alpha, max atom move = 1 4.58576e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5798 | 3.5798 | 3.5798 | 0.0 | 91.65 Neigh | 0.094959 | 0.094959 | 0.094959 | 0.0 | 2.43 Comm | 0.061819 | 0.061819 | 0.061819 | 0.0 | 1.58 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0013015 | 0.0013015 | 0.0013015 | 0.0 | 0.03 Other | | 0.168 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 6985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6985 -348.33602 -348.33602 87.785855 -506.57247 415.18843 354.74161 -348.33602 0 7000 -348.33689 -348.33689 1.0450674 -1.2385184 10.474848 -6.1011277 -348.33689 0 7100 -348.33703 -348.33703 0.42544411 -3.2092687 0.27427737 4.2113236 -348.33703 0 7200 -348.33703 -348.33703 -0.098423581 0.042812847 -0.38623566 0.048152072 -348.33703 0 7300 -348.33703 -348.33703 0.19183712 0.09972311 0.28106689 0.19472135 -348.33703 0 7400 -348.33703 -348.33703 -0.019844814 -0.024869084 -0.033145912 -0.0015194454 -348.33703 0 7500 -348.33703 -348.33703 -0.015302237 -0.011058873 -0.014804339 -0.020043497 -348.33703 0 7600 -348.33703 -348.33703 -0.013588546 -0.0071365202 -0.0097502672 -0.023878852 -348.33703 0 7700 -348.33703 -348.33703 -2.8367244e-06 -1.8643814e-07 3.202983e-05 -4.0353565e-05 -348.33703 0 7784 -348.33703 -348.33703 1.1700545e-08 6.2181427e-10 3.4468022e-08 1.1798626e-11 -348.33703 0 Loop time of 4.6406 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.336015365 -348.337033049 -348.337033049 Force two-norm initial, final = 0.920861 5.96904e-11 Force max component initial, final = 0.619706 4.2158e-11 Final line search alpha, max atom move = 1 4.2158e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2957 | 4.2957 | 4.2957 | 0.0 | 92.57 Neigh | 0.075861 | 0.075861 | 0.075861 | 0.0 | 1.63 Comm | 0.071463 | 0.071463 | 0.071463 | 0.0 | 1.54 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.01 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.03 Other | | 0.1957 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7784 -348.27735 -348.27735 98.600947 -453.03581 358.6829 390.15575 -348.27735 0 7800 -348.27831 -348.27831 -22.725439 -7.8903182 -57.755072 -2.5309279 -348.27831 0 7900 -348.27844 -348.27844 13.222688 14.484594 22.297033 2.8864385 -348.27844 0 8000 -348.27846 -348.27846 -2.0429456 1.7637064 0.83403781 -8.726581 -348.27846 0 8100 -348.27846 -348.27846 -1.0616871 -2.0360432 -1.9398644 0.79084627 -348.27846 0 8200 -348.27846 -348.27846 -0.13210161 -0.17290957 0.33955479 -0.56295003 -348.27846 0 8300 -348.27846 -348.27846 0.10255901 0.14499174 0.23091584 -0.068230542 -348.27846 0 8400 -348.27846 -348.27846 0.2720693 0.19570058 0.29151912 0.3289882 -348.27846 0 8500 -348.27846 -348.27846 -0.0001567892 -0.00065363957 -0.001118633 0.001301905 -348.27846 0 8570 -348.27846 -348.27846 -0.0034062403 -0.0040387612 -0.0024446356 -0.003735324 -348.27846 0 Loop time of 4.95569 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.277353652 -348.278462786 -348.278462786 Force two-norm initial, final = 0.864947 1.06431e-05 Force max component initial, final = 0.554261 4.94316e-06 Final line search alpha, max atom move = 1 4.94316e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2064 | 4.2064 | 4.2064 | 0.0 | 84.88 Neigh | 0.461 | 0.461 | 0.461 | 0.0 | 9.30 Comm | 0.095224 | 0.095224 | 0.095224 | 0.0 | 1.92 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.01 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.03 Other | | 0.1912 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 286 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8570 -348.22305 -348.22305 93.662678 -377.16274 292.02031 366.13047 -348.22305 0 8600 -348.22391 -348.22391 5.0922093 -3.649282 10.327495 8.5984148 -348.22391 0 8700 -348.22398 -348.22398 -0.42513038 -0.53649487 -0.082758123 -0.65613816 -348.22398 0 8800 -348.22398 -348.22398 0.1184398 0.28642846 -0.071306146 0.14019709 -348.22398 0 8900 -348.22398 -348.22398 0.078239341 0.061400374 0.38214561 -0.20882796 -348.22398 0 9000 -348.22398 -348.22398 0.11676157 0.14327765 0.15076512 0.056241948 -348.22398 0 9100 -348.22398 -348.22398 0.062595716 0.11469196 0.099371249 -0.026276063 -348.22398 0 9200 -348.22398 -348.22398 0.063492689 0.10920689 0.1063599 -0.025088725 -348.22398 0 9300 -348.22398 -348.22398 -0.018345979 0.0058165666 -0.005575042 -0.055279462 -348.22398 0 9395 -348.22398 -348.22398 -0.00044851187 -0.0021915391 -0.0040317688 0.0048777723 -348.22398 0 Loop time of 4.79177 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.223048583 -348.223981892 -348.223981892 Force two-norm initial, final = 0.747721 1.01039e-05 Force max component initial, final = 0.46148 5.96778e-06 Final line search alpha, max atom move = 1 5.96778e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3911 | 4.3911 | 4.3911 | 0.0 | 91.64 Neigh | 0.10879 | 0.10879 | 0.10879 | 0.0 | 2.27 Comm | 0.082123 | 0.082123 | 0.082123 | 0.0 | 1.71 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.01 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.03 Other | | 0.2078 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 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 : 9395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9395 -348.17933 -348.17933 75.130602 -286.14807 215.51936 296.02051 -348.17933 0 9400 -348.17973 -348.17973 20.072451 71.39685 -94.186201 83.006705 -348.17973 0 9500 -348.17993 -348.17993 -8.2399879 -8.9062651 -5.1213005 -10.692398 -348.17993 0 9600 -348.17993 -348.17993 0.87986989 0.094137888 -0.99979756 3.5452694 -348.17993 0 9700 -348.17993 -348.17993 0.15466462 0.18018346 0.087683013 0.19612738 -348.17993 0 9800 -348.17993 -348.17993 0.010092212 -0.022137902 0.00045518759 0.05195935 -348.17993 0 9900 -348.17993 -348.17993 0.032288102 0.048169754 0.03815354 0.010541012 -348.17993 0 10000 -348.17993 -348.17993 0.00080371238 0.028137354 -0.026220937 0.00049471956 -348.17993 0 10100 -348.17993 -348.17993 -6.9849129e-05 -0.00039865551 2.6554929e-05 0.0001625532 -348.17993 0 10200 -348.17993 -348.17993 -0.0026787935 -0.0023284145 -0.0089448801 0.0032369141 -348.17993 0 10293 -348.17993 -348.17993 0.00047552128 0.0015379264 0.00011548832 -0.00022685088 -348.17993 0 Loop time of 5.19398 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.179325117 -348.179931147 -348.179931147 Force two-norm initial, final = 0.578788 3.19124e-06 Force max component initial, final = 0.362232 1.8824e-06 Final line search alpha, max atom move = 1 1.8824e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8099 | 4.8099 | 4.8099 | 0.0 | 92.61 Neigh | 0.082556 | 0.082556 | 0.082556 | 0.0 | 1.59 Comm | 0.080755 | 0.080755 | 0.080755 | 0.0 | 1.55 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0017445 | 0.0017445 | 0.0017445 | 0.0 | 0.03 Other | | 0.2187 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10293 -348.15041 -348.15041 50.045129 -181.70967 135.30194 196.54313 -348.15041 0 10300 -348.15059 -348.15059 7.4147627 21.424955 6.8286333 -6.0093 -348.15059 0 10400 -348.15067 -348.15067 0.85152981 2.2095609 5.5776883 -5.2326598 -348.15067 0 10500 -348.15067 -348.15067 -0.45550371 0.56454588 0.079181312 -2.0102383 -348.15067 0 10600 -348.15067 -348.15067 -0.12999496 -0.0054854822 -0.30141515 -0.08308424 -348.15067 0 10700 -348.15067 -348.15067 0.045761342 0.053468376 0.052465846 0.031349802 -348.15067 0 10800 -348.15067 -348.15067 -0.014787411 -0.011885978 0.0034198197 -0.035896075 -348.15067 0 10894 -348.15067 -348.15067 -0.011618232 -0.021794025 -0.027210354 0.014149684 -348.15067 0 Loop time of 3.49288 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.150406647 -348.150673287 -348.150673287 Force two-norm initial, final = 0.374037 4.91854e-05 Force max component initial, final = 0.240519 3.32979e-05 Final line search alpha, max atom move = 1 3.32979e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2279 | 3.2279 | 3.2279 | 0.0 | 92.41 Neigh | 0.060281 | 0.060281 | 0.060281 | 0.0 | 1.73 Comm | 0.055051 | 0.055051 | 0.055051 | 0.0 | 1.58 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.04 Other | | 0.1481 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 10894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10894 -348.13878 -348.13878 20.464555 -71.588511 53.412909 79.569268 -348.13878 0 10900 -348.13882 -348.13882 -7.3691047 -10.113957 -3.8740301 -8.1193273 -348.13882 0 11000 -348.13883 -348.13883 -1.0350144 0.95188212 -2.1858683 -1.871057 -348.13883 0 11100 -348.13883 -348.13883 -0.59921531 -0.65366572 -0.40568197 -0.73829824 -348.13883 0 11200 -348.13883 -348.13883 -0.31041033 -0.087735549 -0.46938679 -0.37410864 -348.13883 0 11300 -348.13883 -348.13883 0.01349605 0.015244749 0.010245007 0.014998394 -348.13883 0 11400 -348.13883 -348.13883 -0.0029640684 -0.004762337 0.00082958647 -0.0049594547 -348.13883 0 11403 -348.13883 -348.13883 0.0056679505 0.010478316 -0.004146409 0.010671945 -348.13883 0 Loop time of 2.95287 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138782398 -348.138832534 -348.138832534 Force two-norm initial, final = 0.149719 1.93955e-05 Force max component initial, final = 0.0973775 1.30602e-05 Final line search alpha, max atom move = 1 1.30602e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7595 | 2.7595 | 2.7595 | 0.0 | 93.45 Neigh | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.87 Comm | 0.044155 | 0.044155 | 0.044155 | 0.0 | 1.50 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.03 Other | | 0.1222 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11403 -348.14545 -348.14545 -10.316834 40.646351 -28.43968 -43.157174 -348.14545 0 11500 -348.14547 -348.14547 0.7630211 2.753767 -1.1869657 0.72226205 -348.14547 0 11600 -348.14547 -348.14547 -0.05969528 0.13814276 -1.1323886 0.81516004 -348.14547 0 11700 -348.14547 -348.14547 0.77782281 1.0034787 0.65373057 0.67625915 -348.14547 0 11800 -348.14547 -348.14547 0.042759578 0.064346121 -0.15031196 0.21424457 -348.14547 0 11900 -348.14547 -348.14547 0.072694846 0.050951826 0.011213017 0.1559197 -348.14547 0 12000 -348.14547 -348.14547 0.060140335 0.052780072 0.063810271 0.06383066 -348.14547 0 12100 -348.14547 -348.14547 0.041248361 0.0078116025 0.030724549 0.085208932 -348.14547 0 12200 -348.14547 -348.14547 0.0057459132 0.0039301141 -0.0023284508 0.015636077 -348.14547 0 12300 -348.14547 -348.14547 -0.00024817273 -0.0055594448 -0.00053833314 0.0053532597 -348.14547 0 12343 -348.14547 -348.14547 4.1705327e-05 -5.1860855e-05 -0.00033680609 0.00051378293 -348.14547 0 Loop time of 5.41232 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.145451004 -348.145471173 -348.145471173 Force two-norm initial, final = 0.0828959 1.27023e-06 Force max component initial, final = 0.0528172 6.28791e-07 Final line search alpha, max atom move = 1 6.28791e-07 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0745 | 5.0745 | 5.0745 | 0.0 | 93.76 Neigh | 0.018725 | 0.018725 | 0.018725 | 0.0 | 0.35 Comm | 0.081591 | 0.081591 | 0.081591 | 0.0 | 1.51 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.01 Modify | 0.0018167 | 0.0018167 | 0.0018167 | 0.0 | 0.03 Other | | 0.2353 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 12343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12343 -348.16984 -348.16984 -41.349805 147.59668 -109.63836 -162.00773 -348.16984 0 12400 -348.17003 -348.17003 1.4772482 1.4169355 2.8891882 0.12562088 -348.17003 0 12500 -348.17003 -348.17003 -0.21577055 -0.12906102 -1.3586326 0.84038196 -348.17003 0 12600 -348.17003 -348.17003 -0.18148944 -0.21067969 -0.12141165 -0.21237699 -348.17003 0 12700 -348.17003 -348.17003 0.00055126478 0.012828586 -0.026071687 0.014896895 -348.17003 0 12800 -348.17003 -348.17003 -4.7807834e-06 -9.3372765e-05 7.5621548e-05 3.4088666e-06 -348.17003 0 12900 -348.17003 -348.17003 -2.5200878e-09 9.7010766e-08 -7.9369887e-08 -2.5201143e-08 -348.17003 0 12945 -348.17003 -348.17003 2.06764e-08 3.4566577e-08 2.5604232e-08 1.8583913e-09 -348.17003 0 Loop time of 3.48429 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.169844446 -348.170029341 -348.170029341 Force two-norm initial, final = 0.30572 5.36054e-11 Force max component initial, final = 0.198268 4.22977e-11 Final line search alpha, max atom move = 1 4.22977e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2289 | 3.2289 | 3.2289 | 0.0 | 92.67 Neigh | 0.050899 | 0.050899 | 0.050899 | 0.0 | 1.46 Comm | 0.053518 | 0.053518 | 0.053518 | 0.0 | 1.54 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0011597 | 0.0011597 | 0.0011597 | 0.0 | 0.03 Other | | 0.1496 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52172 ave 52172 max 52172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52172 Ave neighs/atom = 449.759 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 : 12945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12945 -348.20988 -348.20988 -67.849 249.29925 -187.90463 -264.94162 -348.20988 0 13000 -348.21035 -348.21035 -3.4253106 -11.953252 0.90365047 0.77367003 -348.21035 0 13100 -348.21037 -348.21037 -0.48028635 2.1550582 -1.3770115 -2.2189057 -348.21037 0 13200 -348.21037 -348.21037 -0.83939054 -0.13289126 -1.6107714 -0.77450892 -348.21037 0 13300 -348.21037 -348.21037 -0.024239405 -0.11339503 0.26517318 -0.22449636 -348.21037 0 13400 -348.21037 -348.21037 -0.0015902179 0.030930284 -0.0024132786 -0.033287659 -348.21037 0 13500 -348.21037 -348.21037 0.0022817819 0.010102218 -0.0084278835 0.0051710111 -348.21037 0 13579 -348.21037 -348.21037 0.0076388791 0.0050082328 -0.00033457938 0.018242984 -348.21037 0 Loop time of 3.68456 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.209878674 -348.210368133 -348.210368133 Force two-norm initial, final = 0.510165 2.35974e-05 Force max component initial, final = 0.324227 2.23264e-05 Final line search alpha, max atom move = 1 2.23264e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3909 | 3.3909 | 3.3909 | 0.0 | 92.03 Neigh | 0.078315 | 0.078315 | 0.078315 | 0.0 | 2.13 Comm | 0.059246 | 0.059246 | 0.059246 | 0.0 | 1.61 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.01 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.03 Other | | 0.1546 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52212 ave 52212 max 52212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52212 Ave neighs/atom = 450.103 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 : 13579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13579 -348.2618 -348.2618 -87.537372 342.38031 -262.54843 -342.44399 -348.2618 0 13600 -348.26253 -348.26253 8.7612368 -0.46163452 49.417787 -22.672442 -348.26253 0 13700 -348.26264 -348.26264 0.60136477 2.571816 0.25870263 -1.0264243 -348.26264 0 13800 -348.26264 -348.26264 0.53950581 1.2581023 0.50454554 -0.14413043 -348.26264 0 13900 -348.26264 -348.26264 -0.59564606 0.17157674 -0.53122431 -1.4272906 -348.26264 0 14000 -348.26264 -348.26264 0.10527443 0.13808309 0.15785213 0.019888076 -348.26264 0 14100 -348.26264 -348.26264 0.0015274553 0.0024420546 0.0017252075 0.00041510368 -348.26264 0 14200 -348.26264 -348.26264 -2.7278402e-05 -0.00028623158 0.00076111251 -0.00055671613 -348.26264 0 14300 -348.26264 -348.26264 7.5854989e-06 -2.0619027e-05 -1.9150052e-06 4.5290529e-05 -348.26264 0 14400 -348.26264 -348.26264 -4.9457528e-08 2.5618285e-08 -1.73878e-07 -1.1286835e-10 -348.26264 0 14477 -348.26264 -348.26264 8.4321393e-09 4.3002162e-08 -6.5968091e-08 4.8262346e-08 -348.26264 0 Loop time of 5.24849 on 1 procs for 898 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.261801369 -348.262637117 -348.262637117 Force two-norm initial, final = 0.685256 1.13667e-10 Force max component initial, final = 0.419043 8.07304e-11 Final line search alpha, max atom move = 1 8.07304e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8656 | 4.8656 | 4.8656 | 0.0 | 92.70 Neigh | 0.071422 | 0.071422 | 0.071422 | 0.0 | 1.36 Comm | 0.079281 | 0.079281 | 0.079281 | 0.0 | 1.51 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.01 Modify | 0.0017359 | 0.0017359 | 0.0017359 | 0.0 | 0.03 Other | | 0.23 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14477 -348.32003 -348.32003 -95.557693 421.91788 -330.24679 -378.34417 -348.32003 0 14500 -348.32099 -348.32099 -17.285156 -5.3721001 -12.759453 -33.723914 -348.32099 0 14600 -348.32109 -348.32109 -0.66618437 -2.5936273 1.0015522 -0.40647808 -348.32109 0 14700 -348.32109 -348.32109 0.37730002 0.070523395 0.7582322 0.30314447 -348.32109 0 14800 -348.32109 -348.32109 -0.16016322 -0.14296004 0.0035276669 -0.34105728 -348.32109 0 14900 -348.32109 -348.32109 -0.034481109 0.0048177613 -0.074259242 -0.034001846 -348.32109 0 15000 -348.32109 -348.32109 0.0022811131 -0.0047999016 0.0023057871 0.0093374538 -348.32109 0 15100 -348.32109 -348.32109 -0.00016071764 -0.0010814801 0.00022145921 0.00037786799 -348.32109 0 15200 -348.32109 -348.32109 -8.209638e-07 -4.2853385e-06 -6.7292576e-07 2.4953728e-06 -348.32109 0 15300 -348.32109 -348.32109 8.5571708e-09 2.3390896e-08 1.1181269e-08 -8.9006519e-09 -348.32109 0 15303 -348.32109 -348.32109 7.2341136e-09 5.8351055e-09 1.5415371e-08 4.5186458e-10 -348.32109 0 Loop time of 4.79926 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.320029726 -348.321087568 -348.321087568 Force two-norm initial, final = 0.814248 2.15866e-11 Force max component initial, final = 0.516255 1.88641e-11 Final line search alpha, max atom move = 1 1.88641e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4335 | 4.4335 | 4.4335 | 0.0 | 92.38 Neigh | 0.089029 | 0.089029 | 0.089029 | 0.0 | 1.86 Comm | 0.07463 | 0.07463 | 0.07463 | 0.0 | 1.56 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.01 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.03 Other | | 0.2002 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 15303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15303 -348.37691 -348.37691 -91.926758 478.15703 -390.31489 -363.62241 -348.37691 0 15400 -348.37796 -348.37796 -2.2001038 -3.8707769 2.5227851 -5.2523195 -348.37796 0 15500 -348.37797 -348.37797 -1.4695785 -2.0416804 -1.9434331 -0.42362193 -348.37797 0 15600 -348.37797 -348.37797 -1.0404581 -0.41967017 -1.338447 -1.363257 -348.37797 0 15700 -348.37797 -348.37797 -0.17481242 -0.19882725 0.001403716 -0.32701374 -348.37797 0 15800 -348.37797 -348.37797 -0.00039882107 0.0039343427 0.0014830123 -0.0066138183 -348.37797 0 15815 -348.37797 -348.37797 0.0017219796 0.02100455 0.0083968672 -0.024235479 -348.37797 0 Loop time of 3.06482 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.376913437 -348.377967795 -348.377967795 Force two-norm initial, final = 0.886606 4.25889e-05 Force max component initial, final = 0.585011 2.96539e-05 Final line search alpha, max atom move = 1 2.96539e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7354 | 2.7354 | 2.7354 | 0.0 | 89.25 Neigh | 0.15015 | 0.15015 | 0.15015 | 0.0 | 4.90 Comm | 0.051858 | 0.051858 | 0.051858 | 0.0 | 1.69 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.03 Other | | 0.1262 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 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 : 15815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15815 -348.42296 -348.42296 -74.058582 509.59606 -437.33623 -294.43558 -348.42296 0 15900 -348.42373 -348.42373 11.060265 13.916221 7.9498992 11.314675 -348.42373 0 16000 -348.42375 -348.42375 3.0473927 1.2274816 5.1435534 2.7711431 -348.42375 0 16100 -348.42375 -348.42375 0.11396294 -0.12958844 0.19369983 0.27777743 -348.42375 0 16200 -348.42375 -348.42375 -0.00034402799 -0.0048002521 -0.0029825518 0.0067507199 -348.42375 0 16300 -348.42375 -348.42375 0.00073241109 0.0020608762 0.0016052248 -0.0014688678 -348.42375 0 16400 -348.42375 -348.42375 -0.00027209297 -0.00021621162 -0.00025367843 -0.00034638886 -348.42375 0 16500 -348.42375 -348.42375 2.5452975e-05 -0.00017834875 -0.00011086047 0.00036556815 -348.42375 0 16600 -348.42375 -348.42375 -8.9465289e-09 2.0372952e-08 -9.030298e-08 4.3090441e-08 -348.42375 0 16605 -348.42375 -348.42375 -4.7877209e-10 -1.6773203e-08 7.7632105e-09 7.573676e-09 -348.42375 0 Loop time of 4.75513 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.42296332 -348.423751512 -348.423751512 Force two-norm initial, final = 0.903529 3.73768e-11 Force max component initial, final = 0.623418 2.05104e-11 Final line search alpha, max atom move = 1 2.05104e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2605 | 4.2605 | 4.2605 | 0.0 | 89.60 Neigh | 0.22077 | 0.22077 | 0.22077 | 0.0 | 4.64 Comm | 0.082109 | 0.082109 | 0.082109 | 0.0 | 1.73 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.01 Modify | 0.0015171 | 0.0015171 | 0.0015171 | 0.0 | 0.03 Other | | 0.1899 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16605 -348.44749 -348.44749 -38.299419 507.80662 -467.7947 -154.91018 -348.44749 0 16700 -348.44789 -348.44789 -1.6876241 -4.4936978 -1.3058113 0.73663685 -348.44789 0 16800 -348.44789 -348.44789 -1.6357309 -1.5557571 -2.4591417 -0.89229392 -348.44789 0 16900 -348.44789 -348.44789 -0.24657164 -0.30823819 -0.28605465 -0.14542208 -348.44789 0 17000 -348.44789 -348.44789 0.067735791 0.016018691 0.071656734 0.11553195 -348.44789 0 17040 -348.44789 -348.44789 -0.00070244309 0.040493347 0.029955955 -0.072556631 -348.44789 0 Loop time of 2.5339 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.447493735 -348.447889482 -348.447889482 Force two-norm initial, final = 0.867644 0.000131776 Force max component initial, final = 0.621184 8.87597e-05 Final line search alpha, max atom move = 1 8.87597e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3231 | 2.3231 | 2.3231 | 0.0 | 91.68 Neigh | 0.060465 | 0.060465 | 0.060465 | 0.0 | 2.39 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 1.59 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.03 Other | | 0.1091 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17040 -348.44019 -348.44019 11.979033 464.70986 -478.86388 50.091114 -348.44019 0 17100 -348.44044 -348.44044 -0.70687209 -0.4031881 -1.2240159 -0.4934123 -348.44044 0 17200 -348.44044 -348.44044 0.26704691 -0.48252754 0.8525636 0.43110467 -348.44044 0 17300 -348.44044 -348.44044 -0.062511464 0.30485822 0.40489456 -0.89728717 -348.44044 0 17400 -348.44044 -348.44044 0.7232624 -0.16364576 1.2434433 1.0899897 -348.44044 0 17500 -348.44044 -348.44044 -0.020236095 -0.021388418 -0.018280959 -0.021038907 -348.44044 0 17600 -348.44044 -348.44044 -0.0022728641 -0.0022204783 -0.0032209716 -0.0013771422 -348.44044 0 17697 -348.44044 -348.44044 -1.8589284e-05 -0.00011323414 9.8730016e-05 -4.1263726e-05 -348.44044 0 Loop time of 3.76133 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.440193444 -348.440439252 -348.440439252 Force two-norm initial, final = 0.81911 1.9136e-07 Force max component initial, final = 0.585757 1.38465e-07 Final line search alpha, max atom move = 1 1.38465e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4988 | 3.4988 | 3.4988 | 0.0 | 93.02 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 1.02 Comm | 0.0622 | 0.0622 | 0.0622 | 0.0 | 1.65 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.03 Other | | 0.1604 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 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 : 17697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17697 -348.39314 -348.39314 76.293609 387.16295 -468.31172 310.0296 -348.39314 0 17700 -348.39338 -348.39338 -58.000896 -233.83102 6.3925479 53.435781 -348.39338 0 17800 -348.39397 -348.39397 -1.8731299 -6.0428131 11.841096 -11.417673 -348.39397 0 17900 -348.39397 -348.39397 0.71606851 3.4881921 -3.0608046 1.720818 -348.39397 0 18000 -348.39397 -348.39397 0.21997384 0.31617474 0.30457678 0.03917001 -348.39397 0 18100 -348.39397 -348.39397 8.6275361e-05 -0.0018193462 -0.0036048467 0.005683019 -348.39397 0 18200 -348.39397 -348.39397 -0.0016535456 -0.0053479265 0.010537275 -0.010149985 -348.39397 0 18300 -348.39397 -348.39397 0.0033034037 0.005957141 -0.0013608783 0.0053139484 -348.39397 0 18400 -348.39397 -348.39397 0.00018023225 -0.00010743382 0.00065501031 -6.8797305e-06 -348.39397 0 18500 -348.39397 -348.39397 3.629149e-06 3.7672009e-06 3.9659846e-06 3.1542616e-06 -348.39397 0 18577 -348.39397 -348.39397 1.284727e-08 4.5061275e-09 7.5064578e-09 2.6529223e-08 -348.39397 0 Loop time of 5.09386 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.393138316 -348.393970682 -348.393970682 Force two-norm initial, final = 0.842693 3.46057e-11 Force max component initial, final = 0.572856 3.24491e-11 Final line search alpha, max atom move = 1 3.24491e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7357 | 4.7357 | 4.7357 | 0.0 | 92.97 Neigh | 0.066837 | 0.066837 | 0.066837 | 0.0 | 1.31 Comm | 0.078095 | 0.078095 | 0.078095 | 0.0 | 1.53 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.0016963 | 0.0016963 | 0.0016963 | 0.0 | 0.03 Other | | 0.2112 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52230 ave 52230 max 52230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52230 Ave neighs/atom = 450.259 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18577 -348.30324 -348.30324 146.86847 279.85819 -435.78387 596.53108 -348.30324 0 18600 -348.30543 -348.30543 -30.992418 -17.933847 -45.875886 -29.167522 -348.30543 0 18700 -348.30568 -348.30568 -5.6425914 -31.064645 2.2267454 11.910125 -348.30568 0 18800 -348.30569 -348.30569 -0.58713923 2.4895089 -3.6266636 -0.62426306 -348.30569 0 18900 -348.30569 -348.30569 1.243786 3.1080075 -0.2056043 0.82895473 -348.30569 0 19000 -348.30569 -348.30569 0.30292419 0.41654086 0.58552357 -0.093291846 -348.30569 0 19100 -348.30569 -348.30569 0.10921415 0.26294897 0.16470554 -0.10001207 -348.30569 0 19200 -348.30569 -348.30569 -0.023972642 -0.040661839 -0.025715056 -0.0055410323 -348.30569 0 19300 -348.30569 -348.30569 0.040496413 0.021066215 0.073744724 0.0266783 -348.30569 0 19354 -348.30569 -348.30569 -0.044647714 -0.017301221 -0.07171093 -0.044930991 -348.30569 0 Loop time of 4.55945 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 = -348.30323627 -348.305688894 -348.305688894 Force two-norm initial, final = 0.991524 0.000106065 Force max component initial, final = 0.729753 8.77642e-05 Final line search alpha, max atom move = 1 8.77642e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1536 | 4.1536 | 4.1536 | 0.0 | 91.10 Neigh | 0.13478 | 0.13478 | 0.13478 | 0.0 | 2.96 Comm | 0.07459 | 0.07459 | 0.07459 | 0.0 | 1.64 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.01 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.03 Other | | 0.1946 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19354 -348.17337 -348.17337 215.51863 149.5639 -387.91831 884.91028 -348.17337 0 19400 -348.17799 -348.17799 6.5588577 -48.039292 25.638174 42.077691 -348.17799 0 19500 -348.17833 -348.17833 -1.7461754 -1.3776622 4.4906503 -8.3515143 -348.17833 0 19600 -348.17833 -348.17833 1.3169617 1.6088244 2.5370304 -0.19496981 -348.17833 0 19700 -348.17833 -348.17833 -0.88509866 -1.3034398 0.063190974 -1.4150472 -348.17833 0 19800 -348.17833 -348.17833 -0.047768331 -0.29909517 0.62520482 -0.46941464 -348.17833 0 19900 -348.17833 -348.17833 -0.0058972422 0.0035190862 5.483806e-05 -0.021265651 -348.17833 0 20000 -348.17833 -348.17833 0.0010193682 -0.0011262545 0.00016504475 0.0040193144 -348.17833 0 20081 -348.17833 -348.17833 0.00030567534 -0.0027170305 0.00032073061 0.0033133259 -348.17833 0 Loop time of 4.25845 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.173367094 -348.178330383 -348.178330383 Force two-norm initial, final = 1.23918 6.10352e-06 Force max component initial, final = 1.08269 4.05308e-06 Final line search alpha, max atom move = 1 4.05308e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.904 | 3.904 | 3.904 | 0.0 | 91.68 Neigh | 0.10309 | 0.10309 | 0.10309 | 0.0 | 2.42 Comm | 0.067694 | 0.067694 | 0.067694 | 0.0 | 1.59 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.03 Other | | 0.1819 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20081 -348.01168 -348.01168 274.63819 19.221911 -330.09947 1134.7921 -348.01168 0 20100 -348.01839 -348.01839 13.62296 -42.230615 -61.947631 145.04713 -348.01839 0 20200 -348.01942 -348.01942 -0.42824957 0.82911502 -2.0436281 -0.070235599 -348.01942 0 20300 -348.01943 -348.01943 -1.0610293 -2.6022746 0.51796803 -1.0987812 -348.01943 0 20400 -348.01943 -348.01943 -0.8545915 0.53569372 -2.1809098 -0.91855843 -348.01943 0 20500 -348.01943 -348.01943 -0.71612553 -0.83174427 -0.59176028 -0.72487205 -348.01943 0 20600 -348.01943 -348.01943 -0.045112324 0.027399419 -0.47187655 0.30914015 -348.01943 0 20700 -348.01943 -348.01943 -0.080216949 -0.07785348 -0.20189194 0.039094576 -348.01943 0 20800 -348.01943 -348.01943 -0.026169897 -0.021338411 -0.0289968 -0.028174479 -348.01943 0 20824 -348.01943 -348.01943 0.086059983 0.048268775 0.098732209 0.11117896 -348.01943 0 Loop time of 4.47151 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 = -348.011679362 -348.019430572 -348.019430572 Force two-norm initial, final = 1.5033 0.000192808 Force max component initial, final = 1.38872 0.000136027 Final line search alpha, max atom move = 1 0.000136027 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0295 | 4.0295 | 4.0295 | 0.0 | 90.12 Neigh | 0.17586 | 0.17586 | 0.17586 | 0.0 | 3.93 Comm | 0.077528 | 0.077528 | 0.077528 | 0.0 | 1.73 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.03 Other | | 0.1868 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 20824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20824 -347.82933 -347.82933 315.31168 -100.99707 -270.47827 1317.4104 -347.82933 0 20900 -347.83928 -347.83928 1.592842 5.5112434 8.9106566 -9.643374 -347.83928 0 21000 -347.83937 -347.83937 -2.8683368 -4.8723904 -7.7228107 3.9901906 -347.83937 0 21100 -347.83937 -347.83937 -1.7530734 -3.7684041 -3.2002362 1.7094201 -347.83937 0 21200 -347.83937 -347.83937 0.95334269 1.3752065 0.031024977 1.4537966 -347.83937 0 21300 -347.83937 -347.83937 -0.14224452 0.15609858 -0.24574637 -0.33708578 -347.83937 0 21400 -347.83937 -347.83937 0.018923309 0.0457953 -0.29326608 0.3042407 -347.83937 0 21500 -347.83937 -347.83937 -0.011831617 0.057685741 -0.076584247 -0.016596344 -347.83937 0 21600 -347.83937 -347.83937 -0.00020168584 -0.032043943 0.019522586 0.011916299 -347.83937 0 21700 -347.83937 -347.83937 0.0040124281 0.0020216203 0.0071673145 0.0028483493 -347.83937 0 21800 -347.83937 -347.83937 0.0059657069 0.0079030559 0.0030463097 0.0069477552 -347.83937 0 21848 -347.83937 -347.83937 0.0022691757 0.0033126117 0.0017357518 0.0017591636 -347.83937 0 Loop time of 6.15121 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 = -347.82933215 -347.8393725 -347.8393725 Force two-norm initial, final = 1.7166 7.48979e-06 Force max component initial, final = 1.61266 4.05694e-06 Final line search alpha, max atom move = 1 4.05694e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5841 | 5.5841 | 5.5841 | 0.0 | 90.78 Neigh | 0.20591 | 0.20591 | 0.20591 | 0.0 | 3.35 Comm | 0.099413 | 0.099413 | 0.099413 | 0.0 | 1.62 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 Modify | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.03 Other | | 0.2593 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 21848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21848 -347.63793 -347.63793 337.93455 -197.33595 -215.03065 1426.1703 -347.63793 0 21900 -347.64895 -347.64895 17.671396 33.044518 -0.37152762 20.341199 -347.64895 0 22000 -347.64923 -347.64923 -5.7106368 -13.505022 -2.603517 -1.0233717 -347.64923 0 22100 -347.64925 -347.64925 -0.43107201 -0.19552925 -1.0350628 -0.06262399 -347.64925 0 22200 -347.64925 -347.64925 0.060577325 0.38170656 0.64157114 -0.84154573 -347.64925 0 22300 -347.64925 -347.64925 0.12554477 -0.048203756 0.049926761 0.37491131 -347.64925 0 22400 -347.64925 -347.64925 0.088937625 0.077996581 0.047200652 0.14161564 -347.64925 0 22500 -347.64925 -347.64925 0.02762708 0.01225675 0.0075649104 0.063059581 -347.64925 0 22600 -347.64925 -347.64925 0.00019270048 0.00020344063 0.00042966782 -5.5007011e-05 -347.64925 0 22699 -347.64925 -347.64925 -4.3426142e-08 -8.4329975e-07 1.3764491e-06 -6.634278e-07 -347.64925 0 Loop time of 4.89152 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.637928755 -347.649250282 -347.649250282 Force two-norm initial, final = 1.852 2.26043e-09 Force max component initial, final = 1.74636 1.68614e-09 Final line search alpha, max atom move = 1 1.68614e-09 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4434 | 4.4434 | 4.4434 | 0.0 | 90.84 Neigh | 0.15961 | 0.15961 | 0.15961 | 0.0 | 3.26 Comm | 0.081752 | 0.081752 | 0.081752 | 0.0 | 1.67 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.03 Other | | 0.2047 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 22699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22699 -347.44766 -347.44766 341.03423 -266.63989 -167.07795 1456.8205 -347.44766 0 22700 -347.44843 -347.44843 -217.99521 -248.76681 -207.22994 -197.98888 -347.44843 0 22800 -347.45908 -347.45908 -16.212505 -50.702409 -8.859517 10.924411 -347.45908 0 22900 -347.45911 -347.45911 -2.610457 -5.9518007 -1.9261904 0.046620039 -347.45911 0 23000 -347.45911 -347.45911 2.0293489 0.30794773 2.8404158 2.9396832 -347.45911 0 23100 -347.45911 -347.45911 -0.17845187 -0.56719052 -0.28165299 0.3134879 -347.45911 0 23200 -347.45911 -347.45911 -0.068385449 -0.029047126 -0.3515411 0.17543188 -347.45911 0 23300 -347.45911 -347.45911 0.014672033 0.030541355 -0.033108409 0.046583151 -347.45911 0 23400 -347.45911 -347.45911 0.020708768 -0.0095961114 0.03036248 0.041359934 -347.45911 0 23500 -347.45911 -347.45911 0.00021467213 0.0021556453 0.0011876711 -0.0026993 -347.45911 0 23600 -347.45911 -347.45911 -0.00033311907 -0.00035309561 0.00013681456 -0.00078307617 -347.45911 0 23670 -347.45911 -347.45911 -3.427217e-05 -4.5398648e-05 -2.0537937e-05 -3.6879927e-05 -347.45911 0 Loop time of 5.59372 on 1 procs for 971 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.447658992 -347.459112244 -347.459112244 Force two-norm initial, final = 1.89475 7.62289e-08 Force max component initial, final = 1.78456 5.56456e-08 Final line search alpha, max atom move = 1 5.56456e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0694 | 5.0694 | 5.0694 | 0.0 | 90.63 Neigh | 0.19367 | 0.19367 | 0.19367 | 0.0 | 3.46 Comm | 0.093981 | 0.093981 | 0.093981 | 0.0 | 1.68 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.01 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.03 Other | | 0.2343 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 23670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23670 -347.26654 -347.26654 328.6935 -305.86244 -126.81956 1418.7625 -347.26654 0 23700 -347.27638 -347.27638 23.094197 18.231432 38.585669 12.465489 -347.27638 0 23800 -347.27711 -347.27711 2.1797482 -3.5509806 2.0346201 8.0556051 -347.27711 0 23900 -347.27713 -347.27713 0.066404044 -1.1662227 -1.0475456 2.4129805 -347.27713 0 24000 -347.27713 -347.27713 -0.06575872 1.823352 -0.35204507 -1.6685831 -347.27713 0 24100 -347.27713 -347.27713 0.0021017356 -0.0088909227 -0.00403602 0.01923215 -347.27713 0 24200 -347.27713 -347.27713 0.01084276 0.00016180094 0.019002824 0.013363655 -347.27713 0 24300 -347.27713 -347.27713 0.0050694522 -0.00010757893 0.014035803 0.001280133 -347.27713 0 24400 -347.27713 -347.27713 0.00079604239 0.00016221362 0.00071088753 0.001515026 -347.27713 0 24500 -347.27713 -347.27713 7.0613884e-07 6.4321534e-07 5.495889e-07 9.2561228e-07 -347.27713 0 24600 -347.27713 -347.27713 5.858225e-09 3.3916471e-08 2.2578028e-08 -3.8919824e-08 -347.27713 0 24629 -347.27713 -347.27713 1.9997233e-09 3.2921134e-09 2.9116593e-09 -2.0460261e-10 -347.27713 0 Loop time of 5.53626 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.266535283 -347.277127827 -347.277127827 Force two-norm initial, final = 1.85085 7.98283e-12 Force max component initial, final = 1.73862 4.03675e-12 Final line search alpha, max atom move = 1 4.03675e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0063 | 5.0063 | 5.0063 | 0.0 | 90.43 Neigh | 0.20224 | 0.20224 | 0.20224 | 0.0 | 3.65 Comm | 0.093964 | 0.093964 | 0.093964 | 0.0 | 1.70 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.03 Other | | 0.2314 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 127 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24629 -347.10036 -347.10036 305.27373 -317.02683 -94.601438 1327.4495 -347.10036 0 24700 -347.10935 -347.10935 9.4752202 5.9083571 36.070154 -13.552851 -347.10935 0 24800 -347.10944 -347.10944 -0.35007891 -2.292779 -6.0331947 7.275737 -347.10944 0 24900 -347.10944 -347.10944 2.0887253 5.4694324 3.6553918 -2.8586484 -347.10944 0 25000 -347.10945 -347.10945 -1.3588705 -1.450411 -1.2895642 -1.3366362 -347.10945 0 25100 -347.10945 -347.10945 -1.4314646 -2.3752836 -1.5487446 -0.37036572 -347.10945 0 25200 -347.10945 -347.10945 0.048847013 0.08736064 -0.0010699891 0.060250389 -347.10945 0 25300 -347.10945 -347.10945 0.0036480954 -0.0043634054 0.012606256 0.0027014359 -347.10945 0 25400 -347.10945 -347.10945 -3.0373174e-06 -0.00022788055 0.00016339974 5.5368852e-05 -347.10945 0 25500 -347.10945 -347.10945 9.1172313e-08 -1.5357046e-07 4.4901016e-07 -2.1922762e-08 -347.10945 0 25508 -347.10945 -347.10945 1.205372e-08 5.012439e-09 1.8712873e-08 1.2435846e-08 -347.10945 0 Loop time of 5.28159 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.100363649 -347.109447161 -347.109447161 Force two-norm initial, final = 1.73682 9.03003e-11 Force max component initial, final = 1.62736 2.29478e-11 Final line search alpha, max atom move = 1 2.29478e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5744 | 4.5744 | 4.5744 | 0.0 | 86.61 Neigh | 0.39426 | 0.39426 | 0.39426 | 0.0 | 7.46 Comm | 0.098412 | 0.098412 | 0.098412 | 0.0 | 1.86 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0017126 | 0.0017126 | 0.0017126 | 0.0 | 0.03 Other | | 0.2125 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 247 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25508 -346.95315 -346.95315 272.72623 -305.81813 -69.422522 1193.4193 -346.95315 0 25600 -346.96032 -346.96032 -5.0728964 -24.379255 -12.788742 21.949308 -346.96032 0 25700 -346.96038 -346.96038 1.5440039 -1.0928703 5.339394 0.38548793 -346.96038 0 25800 -346.96039 -346.96039 0.40163061 3.3386392 2.3371035 -4.4708508 -346.96039 0 25900 -346.96039 -346.96039 0.036807006 0.12226256 0.052070975 -0.06391252 -346.96039 0 26000 -346.96039 -346.96039 -0.060968212 -0.092875889 -0.016904877 -0.07312387 -346.96039 0 26100 -346.96039 -346.96039 0.0038325361 -0.029761859 -0.016876618 0.058136085 -346.96039 0 26200 -346.96039 -346.96039 0.0086776834 -0.012453635 0.021812598 0.016674087 -346.96039 0 26300 -346.96039 -346.96039 -5.6287583e-05 -0.0011308074 0.00060678768 0.00035515699 -346.96039 0 26400 -346.96039 -346.96039 -5.4815643e-07 -1.6219888e-06 -7.8285307e-07 7.6037256e-07 -346.96039 0 26500 -346.96039 -346.96039 -1.1388259e-07 -1.9989523e-07 -2.4890272e-07 1.0715019e-07 -346.96039 0 26563 -346.96039 -346.96039 -1.1761431e-08 2.3502332e-08 -3.2068858e-08 -2.6717767e-08 -346.96039 0 Loop time of 6.11705 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.953149596 -346.960389168 -346.960389168 Force two-norm initial, final = 1.56572 6.02777e-11 Force max component initial, final = 1.4636 3.934e-11 Final line search alpha, max atom move = 1 3.934e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4681 | 5.4681 | 5.4681 | 0.0 | 89.39 Neigh | 0.28833 | 0.28833 | 0.28833 | 0.0 | 4.71 Comm | 0.10613 | 0.10613 | 0.10613 | 0.0 | 1.74 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Modify | 0.0019975 | 0.0019975 | 0.0019975 | 0.0 | 0.03 Other | | 0.2521 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 182 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 : 26563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26563 -346.82752 -346.82752 235.70459 -275.11468 -48.591512 1030.82 -346.82752 0 26600 -346.83259 -346.83259 13.166625 8.7532854 11.088355 19.658234 -346.83259 0 26700 -346.83286 -346.83286 -5.4335066 -2.8986279 -10.247392 -3.1544998 -346.83286 0 26800 -346.83287 -346.83287 0.99099749 2.2397536 2.0581069 -1.324868 -346.83287 0 26900 -346.83287 -346.83287 0.021265405 1.748976 0.74511893 -2.4302987 -346.83287 0 27000 -346.83287 -346.83287 0.49672028 0.42349442 0.1495643 0.91710211 -346.83287 0 27100 -346.83287 -346.83287 0.013529653 -0.12337375 -0.02882309 0.1927858 -346.83287 0 27200 -346.83287 -346.83287 -0.005193149 -0.01730722 -0.038336834 0.040064606 -346.83287 0 27300 -346.83287 -346.83287 -0.007338212 0.025012098 0.0064057342 -0.053432468 -346.83287 0 27325 -346.83287 -346.83287 -0.00061069993 -0.0029248153 3.8093719e-05 0.0010546218 -346.83287 0 Loop time of 4.37389 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.827523748 -346.832868816 -346.832868816 Force two-norm initial, final = 1.35459 5.06658e-06 Force max component initial, final = 1.26463 3.58982e-06 Final line search alpha, max atom move = 1 3.58982e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.959 | 3.959 | 3.959 | 0.0 | 90.51 Neigh | 0.15796 | 0.15796 | 0.15796 | 0.0 | 3.61 Comm | 0.073168 | 0.073168 | 0.073168 | 0.0 | 1.67 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.03 Other | | 0.182 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27325 -346.72513 -346.72513 192.80238 -233.39659 -35.167365 846.97109 -346.72513 0 27400 -346.72868 -346.72868 -8.1288245 -7.4199263 -3.9138853 -13.052662 -346.72868 0 27500 -346.72872 -346.72872 -0.47069096 1.3863165 -1.4127288 -1.3856606 -346.72872 0 27600 -346.72872 -346.72872 -2.1336259 -3.7700584 -1.5626986 -1.0681208 -346.72872 0 27700 -346.72872 -346.72872 -0.66082094 -0.91356853 -0.9226631 -0.14623118 -346.72872 0 27800 -346.72872 -346.72872 0.12262267 0.12583745 0.12485738 0.11717318 -346.72872 0 27900 -346.72872 -346.72872 -0.0061504298 0.010886048 -0.0014303004 -0.027907037 -346.72872 0 28000 -346.72872 -346.72872 -0.0017820346 -0.0022080044 -0.0017090655 -0.001429034 -346.72872 0 28042 -346.72872 -346.72872 0.00035225973 0.00023210249 0.00021076766 0.00061390904 -346.72872 0 Loop time of 4.1199 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 = -346.72512787 -346.728718312 -346.728718312 Force two-norm initial, final = 1.1148 8.49514e-07 Force max component initial, final = 1.0394 7.53348e-07 Final line search alpha, max atom move = 1 7.53348e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7141 | 3.7141 | 3.7141 | 0.0 | 90.15 Neigh | 0.164 | 0.164 | 0.164 | 0.0 | 3.98 Comm | 0.069408 | 0.069408 | 0.069408 | 0.0 | 1.68 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.03 Other | | 0.1708 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51870 ave 51870 max 51870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51870 Ave neighs/atom = 447.155 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 : 28042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28042 -346.64694 -346.64694 146.59256 -185.23095 -23.937571 648.94621 -346.64694 0 28100 -346.649 -346.649 4.7960735 -6.0987621 13.275964 7.211018 -346.649 0 28200 -346.64905 -346.64905 -0.65110551 -1.696101 -1.1922397 0.93502414 -346.64905 0 28300 -346.64905 -346.64905 0.53174678 1.1876464 1.236577 -0.82898304 -346.64905 0 28400 -346.64905 -346.64905 0.023880977 0.10098747 0.051838633 -0.081183167 -346.64905 0 28500 -346.64905 -346.64905 -0.040925419 0.0021629259 -0.0092065987 -0.11573258 -346.64905 0 28600 -346.64905 -346.64905 -0.061013687 -0.05948543 -0.051046938 -0.072508693 -346.64905 0 28700 -346.64905 -346.64905 0.0020821466 0.0023911858 0.002444137 0.0014111171 -346.64905 0 28800 -346.64905 -346.64905 -8.39039e-06 1.5647962e-05 0.00012864366 -0.00016946279 -346.64905 0 28900 -346.64905 -346.64905 1.481775e-08 1.5419454e-08 1.3388245e-08 1.5645551e-08 -346.64905 0 28939 -346.64905 -346.64905 -1.9563541e-08 -3.1685953e-08 -6.6107396e-09 -2.039393e-08 -346.64905 0 Loop time of 5.04666 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.64693708 -346.64905078 -346.64905078 Force two-norm initial, final = 0.85606 4.87524e-11 Force max component initial, final = 0.79659 3.89058e-11 Final line search alpha, max atom move = 1 3.89058e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6423 | 4.6423 | 4.6423 | 0.0 | 91.99 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 2.12 Comm | 0.081066 | 0.081066 | 0.081066 | 0.0 | 1.61 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.01 Modify | 0.0017335 | 0.0017335 | 0.0017335 | 0.0 | 0.03 Other | | 0.2141 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 28939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28939 -346.5935 -346.5935 100.02115 -130.46859 -14.25594 444.78798 -346.5935 0 29000 -346.59448 -346.59448 -3.4413336 18.202115 -23.044576 -5.4815397 -346.59448 0 29100 -346.5945 -346.5945 1.8324934 -0.64852306 2.0302166 4.1157865 -346.5945 0 29200 -346.5945 -346.5945 0.40626205 0.24976987 1.3153927 -0.3463764 -346.5945 0 29300 -346.5945 -346.5945 0.066795381 0.096623525 -0.054410786 0.1581734 -346.5945 0 29400 -346.5945 -346.5945 0.48308639 0.58153195 0.36169895 0.50602826 -346.5945 0 29500 -346.5945 -346.5945 0.069773147 -0.024369354 0.036054608 0.19763419 -346.5945 0 29600 -346.5945 -346.5945 0.056299612 0.048147333 0.016059416 0.10469209 -346.5945 0 29700 -346.5945 -346.5945 -0.0025128552 0.00067724251 -0.0013381243 -0.0068776839 -346.5945 0 29800 -346.5945 -346.5945 -0.0035848869 -0.0037330538 -0.00044974106 -0.0065718659 -346.5945 0 29900 -346.5945 -346.5945 -0.0028650699 -0.0023161726 -0.0030528235 -0.0032262137 -346.5945 0 29901 -346.5945 -346.5945 0.0010029997 0.00088209996 -0.00096062359 0.0030875227 -346.5945 0 Loop time of 5.40349 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.593501152 -346.594502236 -346.594502236 Force two-norm initial, final = 0.587859 5.56661e-06 Force max component initial, final = 0.546092 3.79064e-06 Final line search alpha, max atom move = 1 3.79064e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9842 | 4.9842 | 4.9842 | 0.0 | 92.24 Neigh | 0.10061 | 0.10061 | 0.10061 | 0.0 | 1.86 Comm | 0.086377 | 0.086377 | 0.086377 | 0.0 | 1.60 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.01 Modify | 0.0018232 | 0.0018232 | 0.0018232 | 0.0 | 0.03 Other | | 0.2301 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51752 ave 51752 max 51752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51752 Ave neighs/atom = 446.138 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 : 29901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29901 -346.5651 -346.5651 56.001829 -66.833445 -5.55066 240.38959 -346.5651 0 30000 -346.5654 -346.5654 -3.324201 -2.1878691 -5.4508194 -2.3339146 -346.5654 0 30100 -346.5654 -346.5654 -0.15062422 -0.24416503 0.041257617 -0.24896525 -346.5654 0 30200 -346.5654 -346.5654 0.11073423 -0.17770186 0.25067354 0.25923101 -346.5654 0 30300 -346.5654 -346.5654 0.018753235 -0.05226824 0.093437626 0.015090317 -346.5654 0 30400 -346.5654 -346.5654 0.032164133 0.064603039 0.046014349 -0.014124989 -346.5654 0 30500 -346.5654 -346.5654 -0.0007527527 -0.00093276174 0.0031068659 -0.0044323622 -346.5654 0 30600 -346.5654 -346.5654 -3.9962394e-05 -1.0368895e-05 8.6171471e-06 -0.00011813543 -346.5654 0 30700 -346.5654 -346.5654 -2.8691871e-08 -3.2035121e-07 2.0847915e-07 2.5796444e-08 -346.5654 0 30737 -346.5654 -346.5654 1.3677648e-08 2.7300063e-08 1.0638742e-08 3.0941389e-09 -346.5654 0 Loop time of 4.69129 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.565100837 -346.56540155 -346.56540155 Force two-norm initial, final = 0.31657 4.24348e-11 Force max component initial, final = 0.295181 3.35261e-11 Final line search alpha, max atom move = 1 3.35261e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3259 | 4.3259 | 4.3259 | 0.0 | 92.21 Neigh | 0.088615 | 0.088615 | 0.088615 | 0.0 | 1.89 Comm | 0.075174 | 0.075174 | 0.075174 | 0.0 | 1.60 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.03 Other | | 0.1997 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 30737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30737 -346.56187 -346.56187 6.6662196 -9.6916314 0.51250784 29.177782 -346.56187 0 30800 -346.5619 -346.5619 -0.027642158 0.55863943 -0.41696922 -0.22459668 -346.5619 0 30900 -346.5619 -346.5619 0.90624837 -1.4504802 2.3068402 1.8623852 -346.5619 0 31000 -346.5619 -346.5619 0.41847787 0.56156175 -0.14769195 0.84156382 -346.5619 0 31100 -346.5619 -346.5619 -0.16267488 -0.24859485 0.00034457656 -0.23977436 -346.5619 0 31200 -346.5619 -346.5619 -0.019563275 -0.0087611608 -0.021163748 -0.028764915 -346.5619 0 31300 -346.5619 -346.5619 0.0098150029 0.004048291 0.00032918584 0.025067532 -346.5619 0 31400 -346.5619 -346.5619 -0.0014549289 -0.00064751964 0.0053194852 -0.0090367524 -346.5619 0 31500 -346.5619 -346.5619 1.0648923e-06 -4.667326e-06 -4.1427937e-05 4.928994e-05 -346.5619 0 31600 -346.5619 -346.5619 1.2884098e-08 1.2462621e-08 4.115138e-08 -1.4961708e-08 -346.5619 0 31700 -346.5619 -346.5619 -2.8693548e-09 -6.9082653e-09 1.5306802e-09 -3.2304793e-09 -346.5619 0 31715 -346.5619 -346.5619 -1.6281667e-09 6.2594071e-09 -5.5360823e-09 -5.6078249e-09 -346.5619 0 Loop time of 5.37841 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.561874703 -346.561896486 -346.561896486 Force two-norm initial, final = 0.0432888 1.26069e-11 Force max component initial, final = 0.035831 7.68681e-12 Final line search alpha, max atom move = 1 7.68681e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0457 | 5.0457 | 5.0457 | 0.0 | 93.81 Neigh | 0.015684 | 0.015684 | 0.015684 | 0.0 | 0.29 Comm | 0.081798 | 0.081798 | 0.081798 | 0.0 | 1.52 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.03 Other | | 0.233 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 31715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31715 -346.58382 -346.58382 -39.226335 52.119001 6.9460045 -176.74401 -346.58382 0 31800 -346.58399 -346.58399 0.95017831 -0.0025894878 -12.041976 14.8951 -346.58399 0 31900 -346.58399 -346.58399 -0.89655043 -0.079421463 -1.7383096 -0.8719202 -346.58399 0 32000 -346.58399 -346.58399 0.68996005 0.012523528 1.213485 0.84387165 -346.58399 0 32100 -346.58399 -346.58399 0.0090141909 0.098846791 -0.22390852 0.1521043 -346.58399 0 32200 -346.58399 -346.58399 0.010850206 0.030005826 0.026295878 -0.023751087 -346.58399 0 32300 -346.58399 -346.58399 0.0073195761 0.006191048 0.0017488534 0.014018827 -346.58399 0 32400 -346.58399 -346.58399 0.0059948869 0.0097259202 0.0057044662 0.0025542743 -346.58399 0 32500 -346.58399 -346.58399 0.00010564567 0.0004333494 0.00052002389 -0.00063643627 -346.58399 0 32600 -346.58399 -346.58399 -7.9604372e-09 -1.3939536e-07 1.0897463e-07 6.5394166e-09 -346.58399 0 32619 -346.58399 -346.58399 -4.5475157e-09 -2.3154942e-08 -1.6760702e-08 2.6273097e-08 -346.58399 0 Loop time of 5.04957 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.583816191 -346.583992483 -346.583992483 Force two-norm initial, final = 0.234336 5.18245e-11 Force max component initial, final = 0.217048 3.22646e-11 Final line search alpha, max atom move = 1 3.22646e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6697 | 4.6697 | 4.6697 | 0.0 | 92.48 Neigh | 0.082233 | 0.082233 | 0.082233 | 0.0 | 1.63 Comm | 0.079915 | 0.079915 | 0.079915 | 0.0 | 1.58 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.01 Modify | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 0.03 Other | | 0.2156 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 32619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32619 -346.6308 -346.6308 -85.229255 108.99953 12.320839 -377.00813 -346.6308 0 32700 -346.63154 -346.63154 -33.322591 -36.88896 -31.728117 -31.350697 -346.63154 0 32800 -346.63155 -346.63155 -3.6241344 -3.1323808 -2.6982622 -5.0417603 -346.63155 0 32900 -346.63155 -346.63155 -0.57882383 -0.3214498 -0.86693639 -0.54808529 -346.63155 0 33000 -346.63155 -346.63155 -0.019706085 -0.052009375 0.072886999 -0.079995879 -346.63155 0 33100 -346.63155 -346.63155 -0.026633076 -0.057392617 0.028556303 -0.051062915 -346.63155 0 33200 -346.63155 -346.63155 -0.01079359 -0.019976136 -0.019662 0.0072573651 -346.63155 0 33300 -346.63155 -346.63155 -0.001985629 0.0075696639 -0.0044929256 -0.0090336253 -346.63155 0 33400 -346.63155 -346.63155 3.1108596e-07 1.1177145e-05 -1.4585115e-05 4.3412276e-06 -346.63155 0 33481 -346.63155 -346.63155 -2.9297082e-09 1.2225893e-08 -8.7957837e-09 -1.2219234e-08 -346.63155 0 Loop time of 4.85841 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.630801918 -346.631552422 -346.631552422 Force two-norm initial, final = 0.497793 2.59447e-10 Force max component initial, final = 0.462953 5.9911e-11 Final line search alpha, max atom move = 1 5.9911e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4557 | 4.4557 | 4.4557 | 0.0 | 91.71 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 2.40 Comm | 0.078635 | 0.078635 | 0.078635 | 0.0 | 1.62 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.03 Other | | 0.2056 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 33481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33481 -346.70259 -346.70259 -128.91944 162.75187 19.734824 -569.24502 -346.70259 0 33500 -346.70409 -346.70409 -15.757688 -27.687707 38.967569 -58.552928 -346.70409 0 33600 -346.7043 -346.7043 -0.64781567 -3.6496554 -4.5261245 6.2323329 -346.7043 0 33700 -346.70431 -346.70431 0.41234976 0.51006565 0.1251027 0.60188092 -346.70431 0 33800 -346.70431 -346.70431 0.018297578 0.015353764 0.33655101 -0.29701204 -346.70431 0 33900 -346.70431 -346.70431 -0.01574659 -0.0048270664 0.011048263 -0.053460967 -346.70431 0 33911 -346.70431 -346.70431 0.010209105 -0.0074478552 -0.0052720309 0.043347202 -346.70431 0 Loop time of 2.54427 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.702591553 -346.704307518 -346.704307518 Force two-norm initial, final = 0.750831 7.2392e-05 Force max component initial, final = 0.698929 5.32242e-05 Final line search alpha, max atom move = 1 5.32242e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2371 | 2.2371 | 2.2371 | 0.0 | 87.93 Neigh | 0.15704 | 0.15704 | 0.15704 | 0.0 | 6.17 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 1.80 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.03 Other | | 0.1032 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33911 -346.79874 -346.79874 -171.59826 206.80974 29.223872 -750.8284 -346.79874 0 34000 -346.80175 -346.80175 1.3844867 1.117661 -4.0652862 7.1010855 -346.80175 0 34100 -346.80176 -346.80176 -9.5511055 -17.069985 -3.3006652 -8.2826667 -346.80176 0 34200 -346.80176 -346.80176 0.65662391 -0.76086014 1.9688615 0.76187033 -346.80176 0 34300 -346.80176 -346.80176 0.11962921 0.2020118 0.12739893 0.0294769 -346.80176 0 34400 -346.80176 -346.80176 -0.0072902131 -0.0052303733 0.0049910782 -0.021631344 -346.80176 0 34500 -346.80176 -346.80176 -0.034220034 -0.022347374 -0.055081744 -0.025230986 -346.80176 0 34600 -346.80176 -346.80176 0.006564519 -0.0161588 -0.0013800413 0.037232398 -346.80176 0 34700 -346.80176 -346.80176 0.015000394 -0.0038048252 0.0031891358 0.045616872 -346.80176 0 34800 -346.80176 -346.80176 0.0015304884 0.0015854442 0.0030160383 -1.0017331e-05 -346.80176 0 34900 -346.80176 -346.80176 0.0042857932 0.0048844821 0.0058530142 0.0021198831 -346.80176 0 35000 -346.80176 -346.80176 0.0003308292 0.00067333918 0.0010945532 -0.00077540483 -346.80176 0 35100 -346.80176 -346.80176 6.9264495e-08 6.0277254e-08 6.377208e-08 8.3744152e-08 -346.80176 0 35124 -346.80176 -346.80176 5.9178294e-08 5.5179123e-08 -7.2145388e-09 1.295703e-07 -346.80176 0 Loop time of 6.77904 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.798737402 -346.801764841 -346.801764841 Force two-norm initial, final = 0.987942 2.2082e-10 Force max component initial, final = 0.921711 1.59067e-10 Final line search alpha, max atom move = 1 1.59067e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2727 | 6.2727 | 6.2727 | 0.0 | 92.53 Neigh | 0.10686 | 0.10686 | 0.10686 | 0.0 | 1.58 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 1.58 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Modify | 0.002342 | 0.002342 | 0.002342 | 0.0 | 0.03 Other | | 0.2895 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 35124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35124 -346.91837 -346.91837 -210.84163 246.08043 39.541231 -918.14657 -346.91837 0 35200 -346.92291 -346.92291 14.926627 14.976108 56.511542 -26.707768 -346.92291 0 35300 -346.92297 -346.92297 0.020557414 -0.4838379 -0.023436146 0.56894629 -346.92297 0 35400 -346.92298 -346.92298 1.1431909 1.8767284 1.6075822 -0.054737931 -346.92298 0 35500 -346.92298 -346.92298 0.19716372 0.18949926 0.51147834 -0.10948644 -346.92298 0 35600 -346.92298 -346.92298 -0.12810754 -0.11106654 0.22984021 -0.50309628 -346.92298 0 35700 -346.92298 -346.92298 0.014556694 0.021680106 0.01738694 0.0046030365 -346.92298 0 35800 -346.92298 -346.92298 0.00025520151 0.00050914768 0.0016212961 -0.0013648393 -346.92298 0 35900 -346.92298 -346.92298 8.1071892e-08 3.7084011e-08 1.1859112e-07 8.754054e-08 -346.92298 0 36000 -346.92298 -346.92298 -3.8165194e-08 -4.1051048e-08 2.2730338e-08 -9.6174872e-08 -346.92298 0 36056 -346.92298 -346.92298 7.0419022e-10 1.7935291e-09 -7.3215198e-10 1.0511936e-09 -346.92298 0 Loop time of 5.35133 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.918368022 -346.922976733 -346.922976733 Force two-norm initial, final = 1.20624 3.43837e-12 Force max component initial, final = 1.12684 2.20025e-12 Final line search alpha, max atom move = 1 2.20025e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8312 | 4.8312 | 4.8312 | 0.0 | 90.28 Neigh | 0.20453 | 0.20453 | 0.20453 | 0.0 | 3.82 Comm | 0.090533 | 0.090533 | 0.090533 | 0.0 | 1.69 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.03 Other | | 0.2229 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 36056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36056 -347.05999 -347.05999 -244.99632 273.60828 56.308742 -1064.906 -347.05999 0 36100 -347.06602 -347.06602 -11.761525 -1.6397717 -3.2908941 -30.353909 -347.06602 0 36200 -347.06632 -347.06632 -2.6587805 -5.813566 -2.3385171 0.17574164 -347.06632 0 36300 -347.06632 -347.06632 2.0979811 1.4810001 3.6613223 1.1516209 -347.06632 0 36400 -347.06632 -347.06632 -0.010471232 -0.4653387 -0.065793141 0.49971815 -347.06632 0 36500 -347.06632 -347.06632 -0.35230505 -0.54079026 -0.2676415 -0.24848337 -347.06632 0 36600 -347.06632 -347.06632 -0.00014993936 -0.015657626 -0.010732059 0.025939867 -347.06632 0 36700 -347.06632 -347.06632 -0.00013849438 0.0096695807 0.00066729519 -0.010752359 -347.06632 0 36800 -347.06632 -347.06632 9.4096072e-06 6.3304149e-05 -3.4555265e-05 -5.2006175e-07 -347.06632 0 36889 -347.06632 -347.06632 -4.1260109e-08 -2.7671488e-08 -4.1933261e-08 -5.4175579e-08 -347.06632 0 Loop time of 4.72676 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.059987093 -347.066324347 -347.066324347 Force two-norm initial, final = 1.39634 9.73156e-11 Force max component initial, final = 1.30657 6.64756e-11 Final line search alpha, max atom move = 1 6.64756e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3122 | 4.3122 | 4.3122 | 0.0 | 91.23 Neigh | 0.13564 | 0.13564 | 0.13564 | 0.0 | 2.87 Comm | 0.077755 | 0.077755 | 0.077755 | 0.0 | 1.65 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.001585 | 0.001585 | 0.001585 | 0.0 | 0.03 Other | | 0.1993 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 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 : 36889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36889 -347.22117 -347.22117 -273.11361 286.10642 79.330607 -1184.7779 -347.22117 0 36900 -347.22767 -347.22767 54.139641 114.73555 22.608105 25.075264 -347.22767 0 37000 -347.22917 -347.22917 -2.6392369 -21.539467 15.366516 -1.7447602 -347.22917 0 37100 -347.22921 -347.22921 1.2497459 5.1158081 -0.74224607 -0.62432431 -347.22921 0 37200 -347.22921 -347.22921 -0.85740747 -1.9039511 0.81624579 -1.4845171 -347.22921 0 37300 -347.22921 -347.22921 -0.13201183 -0.10518734 -0.33494049 0.044092337 -347.22921 0 37400 -347.22921 -347.22921 0.086473628 0.201996 0.15430719 -0.096882308 -347.22921 0 37500 -347.22921 -347.22921 0.0028306854 0.034848582 0.043320665 -0.069677191 -347.22921 0 37545 -347.22921 -347.22921 0.032179285 0.052733515 0.050527091 -0.0067227528 -347.22921 0 Loop time of 3.97155 on 1 procs for 656 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.221165269 -347.229211928 -347.229211928 Force two-norm initial, final = 1.54989 9.46125e-05 Force max component initial, final = 1.45315 6.46425e-05 Final line search alpha, max atom move = 1 6.46425e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5618 | 3.5618 | 3.5618 | 0.0 | 89.68 Neigh | 0.17746 | 0.17746 | 0.17746 | 0.0 | 4.47 Comm | 0.066862 | 0.066862 | 0.066862 | 0.0 | 1.68 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0012569 | 0.0012569 | 0.0012569 | 0.0 | 0.03 Other | | 0.1639 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 37545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37545 -347.39821 -347.39821 -293.88178 280.29881 107.69747 -1269.6416 -347.39821 0 37600 -347.4074 -347.4074 -5.1923421 112.84525 -8.7311972 -119.69108 -347.4074 0 37700 -347.40772 -347.40772 -0.94163396 5.3351157 2.8255775 -10.985595 -347.40772 0 37800 -347.40772 -347.40772 -0.016621999 -2.8426133 0.74440694 2.0483403 -347.40772 0 37900 -347.40773 -347.40773 0.50234192 0.51819 0.49986367 0.48897209 -347.40773 0 38000 -347.40773 -347.40773 -0.14176692 0.058015392 -0.085792035 -0.39752412 -347.40773 0 38100 -347.40773 -347.40773 -0.082625446 -0.13908474 -0.2066631 0.097871501 -347.40773 0 38200 -347.40773 -347.40773 0.1123529 0.07745095 0.087976815 0.17163094 -347.40773 0 38300 -347.40773 -347.40773 -0.071638333 -0.13908432 0.035458878 -0.11128955 -347.40773 0 38353 -347.40773 -347.40773 -0.016315669 -0.020500049 -0.0038049162 -0.024642043 -347.40773 0 Loop time of 4.70539 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.398214917 -347.407726429 -347.407726429 Force two-norm initial, final = 1.65657 4.07667e-05 Force max component initial, final = 1.55666 3.02171e-05 Final line search alpha, max atom move = 1 3.02171e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2972 | 4.2972 | 4.2972 | 0.0 | 91.32 Neigh | 0.13554 | 0.13554 | 0.13554 | 0.0 | 2.88 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 1.63 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.03 Other | | 0.194 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38353 -347.58577 -347.58577 -305.66474 252.50652 142.27561 -1311.7763 -347.58577 0 38400 -347.59533 -347.59533 109.27326 27.923888 92.379429 207.51647 -347.59533 0 38500 -347.59619 -347.59619 9.2842813 46.273614 32.9353 -51.35607 -347.59619 0 38600 -347.59623 -347.59623 0.87894063 -1.1696137 -1.57754 5.3839756 -347.59623 0 38700 -347.59624 -347.59624 2.5456944 8.2243744 -0.23354639 -0.3537448 -347.59624 0 38800 -347.59624 -347.59624 1.1928128 0.93342844 2.1907063 0.45430373 -347.59624 0 38900 -347.59624 -347.59624 0.0059033722 0.44468136 -0.01520355 -0.4117677 -347.59624 0 39000 -347.59624 -347.59624 0.093871306 0.52910166 0.13139629 -0.37888403 -347.59624 0 39100 -347.59624 -347.59624 -0.07512318 0.044291017 -0.030348159 -0.2393124 -347.59624 0 39200 -347.59624 -347.59624 -0.003070915 -0.1674318 0.094389459 0.063829596 -347.59624 0 39300 -347.59624 -347.59624 0.0060494087 -0.002824451 0.020972765 -8.8396907e-08 -347.59624 0 39400 -347.59624 -347.59624 0.0021080455 0.020827555 -0.01295389 -0.0015495286 -347.59624 0 39443 -347.59624 -347.59624 0.01376816 0.0088726973 0.016958929 0.015472854 -347.59624 0 Loop time of 6.30271 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.585772631 -347.596238455 -347.596238455 Force two-norm initial, final = 1.70697 3.16716e-05 Force max component initial, final = 1.60769 2.0777e-05 Final line search alpha, max atom move = 1 2.0777e-05 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.667 | 5.667 | 5.667 | 0.0 | 89.91 Neigh | 0.264 | 0.264 | 0.264 | 0.0 | 4.19 Comm | 0.10746 | 0.10746 | 0.10746 | 0.0 | 1.71 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.01 Modify | 0.002079 | 0.002079 | 0.002079 | 0.0 | 0.03 Other | | 0.2617 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 167 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 : 39443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39443 -347.77652 -347.77652 -304.836 200.02908 185.57274 -1300.1098 -347.77652 0 39500 -347.78657 -347.78657 16.323132 21.003731 9.9034704 18.062195 -347.78657 0 39600 -347.78711 -347.78711 -18.843545 -30.639887 -2.7333601 -23.157389 -347.78711 0 39700 -347.78712 -347.78712 -5.5116615 -7.2263001 -3.3028696 -6.0058148 -347.78712 0 39800 -347.78712 -347.78712 0.19710818 -1.8581137 0.813164 1.6362743 -347.78712 0 39900 -347.78712 -347.78712 0.4120495 0.47369515 -0.024872223 0.78732558 -347.78712 0 40000 -347.78712 -347.78712 -0.278195 -0.34907017 -0.11639982 -0.369115 -347.78712 0 40100 -347.78712 -347.78712 -0.15156436 -0.052535866 -0.18066903 -0.22148819 -347.78712 0 40200 -347.78712 -347.78712 0.039386656 0.070787564 0.19293044 -0.14555804 -347.78712 0 40300 -347.78712 -347.78712 -0.0010843544 -0.0041385048 0.0021642178 -0.0012787761 -347.78712 0 40398 -347.78712 -347.78712 -0.0051750488 0.0081517351 -0.019162831 -0.0045140506 -347.78712 0 Loop time of 5.54068 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.776524644 -347.78712496 -347.78712496 Force two-norm initial, final = 1.68918 3.10814e-05 Force max component initial, final = 1.59276 2.34673e-05 Final line search alpha, max atom move = 1 2.34673e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9604 | 4.9604 | 4.9604 | 0.0 | 89.53 Neigh | 0.25399 | 0.25399 | 0.25399 | 0.0 | 4.58 Comm | 0.096022 | 0.096022 | 0.096022 | 0.0 | 1.73 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.01 Modify | 0.0018125 | 0.0018125 | 0.0018125 | 0.0 | 0.03 Other | | 0.2282 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 162 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 : 40398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40398 -347.96105 -347.96105 -293.65205 119.15809 232.77043 -1232.8847 -347.96105 0 40400 -347.96174 -347.96174 -224.36629 -305.65622 -321.2203 -46.222344 -347.96174 0 40500 -347.97051 -347.97051 -59.728194 -62.339214 -44.30407 -72.541298 -347.97051 0 40600 -347.97079 -347.97079 -11.572406 -11.196123 -12.378045 -11.14305 -347.97079 0 40700 -347.9708 -347.9708 -1.7093277 0.15208635 -2.5544114 -2.7256581 -347.9708 0 40800 -347.9708 -347.9708 -1.465697 -2.6853491 -5.3106359 3.598894 -347.9708 0 40900 -347.9708 -347.9708 -0.34973789 -0.38582402 0.54010452 -1.2034942 -347.9708 0 41000 -347.9708 -347.9708 -0.36068683 -1.0407387 0.080025477 -0.12134723 -347.9708 0 41100 -347.9708 -347.9708 -0.016867591 -0.01754883 0.0086602926 -0.041714236 -347.9708 0 41200 -347.9708 -347.9708 -0.09797164 -0.19226607 -0.39270416 0.29105531 -347.9708 0 41300 -347.9708 -347.9708 0.017902055 -0.053396816 0.034516069 0.072586913 -347.9708 0 41356 -347.9708 -347.9708 -0.040111193 -0.046249123 -0.019843649 -0.054240806 -347.9708 0 Loop time of 5.96563 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 = -347.961046386 -347.970798046 -347.970798046 Force two-norm initial, final = 1.60307 9.17591e-05 Force max component initial, final = 1.50983 6.64398e-05 Final line search alpha, max atom move = 1 6.64398e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2292 | 5.2292 | 5.2292 | 0.0 | 87.66 Neigh | 0.38597 | 0.38597 | 0.38597 | 0.0 | 6.47 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 1.93 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.01 Modify | 0.0018785 | 0.0018785 | 0.0018785 | 0.0 | 0.03 Other | | 0.2332 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 240 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41356 -348.12845 -348.12845 -261.37898 16.675874 288.91508 -1089.7279 -348.12845 0 41400 -348.13566 -348.13566 6.6837137 -63.307962 -39.777559 123.13666 -348.13566 0 41500 -348.13629 -348.13629 12.266601 6.8855977 19.701416 10.212789 -348.13629 0 41600 -348.13635 -348.13635 -0.66308455 -2.8603662 -0.68027615 1.5513887 -348.13635 0 41700 -348.13635 -348.13635 -0.1236456 -0.61615681 0.22056937 0.024650642 -348.13635 0 41800 -348.13635 -348.13635 -1.6363334 -1.2305722 -1.7752829 -1.9031451 -348.13635 0 41900 -348.13635 -348.13635 0.61378534 -0.97033592 0.66141331 2.1502786 -348.13635 0 42000 -348.13635 -348.13635 -0.38744192 -0.48797863 -0.47389525 -0.20045186 -348.13635 0 42100 -348.13635 -348.13635 -0.24937998 -0.27905212 -0.55009273 0.081004911 -348.13635 0 42200 -348.13635 -348.13635 -0.011603059 -0.081438789 -0.10476767 0.15139728 -348.13635 0 42300 -348.13635 -348.13635 -0.072409834 -0.085251291 -0.082379906 -0.049598303 -348.13635 0 42400 -348.13635 -348.13635 -0.091859938 -0.1364426 -0.14916632 0.0100291 -348.13635 0 42409 -348.13635 -348.13635 0.024813796 0.0089445275 0.0096653535 0.055831506 -348.13635 0 Loop time of 6.10442 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128453626 -348.136348196 -348.136348196 Force two-norm initial, final = 1.43425 7.29061e-05 Force max component initial, final = 1.33405 6.83653e-05 Final line search alpha, max atom move = 1 6.83653e-05 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4665 | 5.4665 | 5.4665 | 0.0 | 89.55 Neigh | 0.27909 | 0.27909 | 0.27909 | 0.0 | 4.57 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 1.73 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.01 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.03 Other | | 0.2509 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 177 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 : 42409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42409 -348.26758 -348.26758 -213.16046 -102.57359 348.91844 -885.82622 -348.26758 0 42500 -348.27288 -348.27288 -4.5833509 -56.477983 49.477501 -6.749571 -348.27288 0 42600 -348.27297 -348.27297 1.2285096 0.54772119 0.43453316 2.7032744 -348.27297 0 42700 -348.27297 -348.27297 1.2112519 0.60881012 2.400431 0.6245145 -348.27297 0 42800 -348.27297 -348.27297 0.27849271 -0.44745724 0.7005231 0.58241226 -348.27297 0 42900 -348.27297 -348.27297 -0.047649757 0.1081286 -0.15572135 -0.095356514 -348.27297 0 43000 -348.27297 -348.27297 0.053373363 -0.019823634 0.0094260849 0.17051764 -348.27297 0 43007 -348.27297 -348.27297 -0.0022625179 -0.0067507745 -0.0089340373 0.008897258 -348.27297 0 Loop time of 3.48872 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.267578557 -348.272974502 -348.272974502 Force two-norm initial, final = 1.21542 2.27934e-05 Force max component initial, final = 1.08411 1.09291e-05 Final line search alpha, max atom move = 1 1.09291e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1099 | 3.1099 | 3.1099 | 0.0 | 89.14 Neigh | 0.17344 | 0.17344 | 0.17344 | 0.0 | 4.97 Comm | 0.061048 | 0.061048 | 0.061048 | 0.0 | 1.75 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.03 Other | | 0.143 | | | 4.10 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: 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 = 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 : 43007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43007 -348.36923 -348.36923 -154.70118 -230.13723 404.0411 -638.00741 -348.36923 0 43100 -348.37208 -348.37208 -16.635384 -26.759152 4.4533492 -27.600349 -348.37208 0 43200 -348.37214 -348.37214 3.1582956 3.2332298 8.1908806 -1.9492235 -348.37214 0 43300 -348.37215 -348.37215 1.0808498 1.7715734 1.9349944 -0.46401836 -348.37215 0 43400 -348.37215 -348.37215 -0.42270278 -2.503317 1.9163115 -0.68110282 -348.37215 0 43500 -348.37215 -348.37215 -0.043761419 -0.080430723 -0.0075900028 -0.04326353 -348.37215 0 43600 -348.37215 -348.37215 0.0099075406 -0.048555951 -0.070607409 0.14888598 -348.37215 0 43700 -348.37215 -348.37215 0.05184089 0.09325353 0.097887632 -0.035618491 -348.37215 0 43800 -348.37215 -348.37215 0.0054679119 -0.019626579 0.020223892 0.015806423 -348.37215 0 43900 -348.37215 -348.37215 0.00010967686 -2.5788232e-05 0.0015508053 -0.0011959865 -348.37215 0 43950 -348.37215 -348.37215 2.9126494e-06 4.137204e-06 -5.4325549e-06 1.0033299e-05 -348.37215 0 Loop time of 5.53772 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.369225 -348.372149826 -348.372149826 Force two-norm initial, final = 0.99432 1.98221e-08 Force max component initial, final = 0.780641 1.22783e-08 Final line search alpha, max atom move = 1 1.22783e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8891 | 4.8891 | 4.8891 | 0.0 | 88.29 Neigh | 0.32171 | 0.32171 | 0.32171 | 0.0 | 5.81 Comm | 0.098983 | 0.098983 | 0.098983 | 0.0 | 1.79 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Modify | 0.0018165 | 0.0018165 | 0.0018165 | 0.0 | 0.03 Other | | 0.2258 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 204 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 : 43950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43950 -348.42865 -348.42865 -85.43584 -345.01894 454.69528 -365.98386 -348.42865 0 44000 -348.42973 -348.42973 -5.2519758 9.82449 -15.526799 -10.053618 -348.42973 0 44100 -348.42977 -348.42977 -4.4558255 -4.3285111 -3.7376957 -5.3012696 -348.42977 0 44200 -348.42977 -348.42977 -0.2171964 -0.10295897 1.7546784 -2.3033086 -348.42977 0 44300 -348.42977 -348.42977 -0.73539101 -0.85062949 -1.312663 -0.042880549 -348.42977 0 44400 -348.42977 -348.42977 0.0036962833 -0.0097086258 -0.0008600591 0.021657535 -348.42977 0 44500 -348.42977 -348.42977 -0.038601692 -0.046958538 -0.0099686221 -0.058877916 -348.42977 0 44600 -348.42977 -348.42977 -0.0028105225 0.00086879455 0.0034368197 -0.012737182 -348.42977 0 44700 -348.42977 -348.42977 1.2099621e-05 2.9584236e-05 8.5500305e-06 -1.835403e-06 -348.42977 0 44800 -348.42977 -348.42977 1.1569334e-07 -3.5958215e-07 5.0597478e-07 2.006874e-07 -348.42977 0 44838 -348.42977 -348.42977 -3.0677574e-09 1.0606758e-09 6.1495416e-10 -1.0878902e-08 -348.42977 0 Loop time of 5.1034 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.428645494 -348.429768933 -348.429768933 Force two-norm initial, final = 0.841124 2.09249e-11 Force max component initial, final = 0.55626 1.33102e-11 Final line search alpha, max atom move = 1 1.33102e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5876 | 4.5876 | 4.5876 | 0.0 | 89.89 Neigh | 0.21348 | 0.21348 | 0.21348 | 0.0 | 4.18 Comm | 0.087628 | 0.087628 | 0.087628 | 0.0 | 1.72 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.03 Other | | 0.2127 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 135 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 : 44838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44838 -348.4469 -348.4469 -27.723608 -446.49627 478.97464 -115.6492 -348.4469 0 44900 -348.4472 -348.4472 -5.734821 -7.8829094 -3.5580664 -5.7634873 -348.4472 0 45000 -348.44721 -348.44721 -0.8845087 0.056443291 -1.0489458 -1.6610236 -348.44721 0 45100 -348.44721 -348.44721 1.5789153 1.4083078 2.9369335 0.39150442 -348.44721 0 45200 -348.44721 -348.44721 -0.078242203 -0.17810923 0.15221749 -0.20883487 -348.44721 0 45300 -348.44721 -348.44721 0.0052285853 -0.0032796193 0.0055357713 0.013429604 -348.44721 0 45400 -348.44721 -348.44721 0.021220991 0.0039772452 0.025066346 0.034619382 -348.44721 0 45500 -348.44721 -348.44721 -0.00058899036 -0.00050943944 0.00034175497 -0.0015992866 -348.44721 0 45600 -348.44721 -348.44721 -3.195876e-06 -7.1901726e-06 1.4717339e-06 -3.8691892e-06 -348.44721 0 45700 -348.44721 -348.44721 -6.4917799e-09 -1.0056705e-08 -2.0903511e-10 -9.2095996e-09 -348.44721 0 45779 -348.44721 -348.44721 1.9401178e-09 2.5411004e-09 4.7210447e-09 -1.4417918e-09 -348.44721 0 Loop time of 5.20648 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.446895873 -348.44720859 -348.44720859 Force two-norm initial, final = 0.814853 7.99989e-12 Force max component initial, final = 0.585911 5.77284e-12 Final line search alpha, max atom move = 1 5.77284e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8545 | 4.8545 | 4.8545 | 0.0 | 93.24 Neigh | 0.044605 | 0.044605 | 0.044605 | 0.0 | 0.86 Comm | 0.080797 | 0.080797 | 0.080797 | 0.0 | 1.55 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.03 Other | | 0.2245 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45779 -348.44138 -348.44138 9.4526183 -0.24766831 -13.780837 42.38636 -348.44138 0 45800 -348.44139 -348.44139 -3.8708925 0.81189166 -8.1052687 -4.3193005 -348.44139 0 45900 -348.44139 -348.44139 0.077170909 -0.11917134 0.38542943 -0.03474536 -348.44139 0 46000 -348.44139 -348.44139 -0.00030826018 0.0032819655 -0.0023400571 -0.0018666889 -348.44139 0 46100 -348.44139 -348.44139 2.6754815e-05 2.4402206e-05 3.0416152e-05 2.5446086e-05 -348.44139 0 46195 -348.44139 -348.44139 -3.2178667e-09 -2.0792544e-08 -1.082389e-08 2.1962834e-08 -348.44139 0 Loop time of 2.3083 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.44138414 -348.441394705 -348.441394705 Force two-norm initial, final = 0.0563187 4.7089e-11 Force max component initial, final = 0.0518481 2.68652e-11 Final line search alpha, max atom move = 1 2.68652e-11 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1473 | 2.1473 | 2.1473 | 0.0 | 93.02 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 1.09 Comm | 0.035812 | 0.035812 | 0.035812 | 0.0 | 1.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.03 Other | | 0.09912 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 46195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46195 -348.42345 -348.42345 29.301277 -501.89562 473.73212 116.06733 -348.42345 0 46200 -348.42374 -348.42374 -29.616592 44.454686 -62.549161 -70.755299 -348.42374 0 46300 -348.42378 -348.42378 -0.78782968 0.078270547 -2.0614593 -0.3803003 -348.42378 0 46400 -348.42378 -348.42378 -0.58948793 -1.3996842 -0.42166325 0.052883643 -348.42378 0 46500 -348.42378 -348.42378 -0.045404598 0.2289414 -0.28711523 -0.078039971 -348.42378 0 46600 -348.42378 -348.42378 0.26486362 0.20513872 0.3997953 0.18965685 -348.42378 0 46700 -348.42378 -348.42378 0.036601016 0.066529363 0.054058846 -0.010785163 -348.42378 0 46800 -348.42378 -348.42378 0.020777897 0.012167646 -0.0023925441 0.05255859 -348.42378 0 46900 -348.42378 -348.42378 -8.8576732e-05 -2.9803449e-05 -0.00031837771 8.2450961e-05 -348.42378 0 46949 -348.42378 -348.42378 -0.015452254 -0.02378175 -0.015058394 -0.0075166163 -348.42378 0 Loop time of 4.18091 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.423454249 -348.423777223 -348.423777223 Force two-norm initial, final = 0.857408 3.68465e-05 Force max component initial, final = 0.613937 2.91024e-05 Final line search alpha, max atom move = 1 2.91024e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.897 | 3.897 | 3.897 | 0.0 | 93.21 Neigh | 0.037788 | 0.037788 | 0.037788 | 0.0 | 0.90 Comm | 0.064447 | 0.064447 | 0.064447 | 0.0 | 1.54 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.03 Other | | 0.1799 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 46949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46949 -348.38135 -348.38135 65.129448 -526.73792 452.46784 269.65843 -348.38135 0 47000 -348.38205 -348.38205 -1.2577234 12.413456 -8.1782483 -8.0083776 -348.38205 0 47100 -348.38206 -348.38206 -0.15533044 1.566363 -1.8686956 -0.16365875 -348.38206 0 47200 -348.38207 -348.38207 0.12357026 0.59382767 -0.14505396 -0.07806292 -348.38207 0 47300 -348.38207 -348.38207 0.013373125 0.0052472545 0.016008017 0.018864103 -348.38207 0 47400 -348.38207 -348.38207 0.0036310769 -0.00066982234 0.0061919063 0.0053711468 -348.38207 0 47474 -348.38207 -348.38207 7.485033e-06 5.0425918e-06 2.2052959e-05 -4.6404516e-06 -348.38207 0 Loop time of 2.96573 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.381350593 -348.382065255 -348.382065255 Force two-norm initial, final = 0.917001 5.4359e-08 Force max component initial, final = 0.644344 2.697e-08 Final line search alpha, max atom move = 1 2.697e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7187 | 2.7187 | 2.7187 | 0.0 | 91.67 Neigh | 0.072487 | 0.072487 | 0.072487 | 0.0 | 2.44 Comm | 0.047847 | 0.047847 | 0.047847 | 0.0 | 1.61 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.1255 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 47474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47474 -348.32564 -348.32564 92.305094 -503.69237 412.20961 368.39805 -348.32564 0 47500 -348.32662 -348.32662 -41.147139 -9.7261308 -48.044814 -65.670471 -348.32662 0 47600 -348.3267 -348.3267 -1.3574055 -0.21938454 -0.7474776 -3.1053545 -348.3267 0 47700 -348.3267 -348.3267 0.050370976 0.47946094 -0.030794294 -0.29755372 -348.3267 0 47800 -348.3267 -348.3267 0.46015951 0.46959212 0.50352382 0.4073626 -348.3267 0 47900 -348.3267 -348.3267 0.18034145 0.082878226 0.028688553 0.42945758 -348.3267 0 48000 -348.3267 -348.3267 0.021785835 0.038329172 0.030127597 -0.0030992641 -348.3267 0 48100 -348.3267 -348.3267 -0.045647626 -0.058724345 -0.06849424 -0.0097242933 -348.3267 0 48200 -348.3267 -348.3267 -8.5745053e-05 -0.0035903631 0.00046361643 0.0028695115 -348.3267 0 48248 -348.3267 -348.3267 -3.8084307e-06 -3.3833883e-06 4.178257e-05 -4.9824474e-05 -348.3267 0 Loop time of 4.36461 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.325643004 -348.326699259 -348.326699259 Force two-norm initial, final = 0.92493 2.19948e-07 Force max component initial, final = 0.616192 6.09476e-08 Final line search alpha, max atom move = 1 6.09476e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0051 | 4.0051 | 4.0051 | 0.0 | 91.76 Neigh | 0.10221 | 0.10221 | 0.10221 | 0.0 | 2.34 Comm | 0.070292 | 0.070292 | 0.070292 | 0.0 | 1.61 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.03 Other | | 0.1852 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48248 -348.26641 -348.26641 99.36375 -449.95467 354.67798 393.36794 -348.26641 0 48300 -348.2675 -348.2675 -3.0614363 -3.5103102 -5.8743719 0.20037311 -348.2675 0 48400 -348.26754 -348.26754 0.24859614 0.92773094 2.1823405 -2.3642831 -348.26754 0 48500 -348.26754 -348.26754 -0.86201699 0.36428137 -1.4772817 -1.4730506 -348.26754 0 48600 -348.26754 -348.26754 0.023978927 -0.000527648 0.027711435 0.044752994 -348.26754 0 48700 -348.26754 -348.26754 -0.0012881167 -0.0006181189 -0.0047052645 0.0014590333 -348.26754 0 48800 -348.26754 -348.26754 0.00035249887 0.0061936591 -0.0026926674 -0.0024434951 -348.26754 0 48900 -348.26754 -348.26754 2.2576802e-06 0.0009513703 -0.0016930919 0.00074849461 -348.26754 0 48913 -348.26754 -348.26754 -0.00021194548 -1.3921584e-06 -0.0009284057 0.0002939614 -348.26754 0 Loop time of 3.75924 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.266413677 -348.267539861 -348.267539861 Force two-norm initial, final = 0.862517 1.29168e-06 Force max component initial, final = 0.550501 1.13573e-06 Final line search alpha, max atom move = 1 1.13573e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4443 | 3.4443 | 3.4443 | 0.0 | 91.62 Neigh | 0.094132 | 0.094132 | 0.094132 | 0.0 | 2.50 Comm | 0.060763 | 0.060763 | 0.060763 | 0.0 | 1.62 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.03 Other | | 0.1585 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 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 : 48913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48913 -348.21189 -348.21189 93.559597 -374.77966 287.41173 368.04672 -348.21189 0 49000 -348.21282 -348.21282 -2.3732279 4.8622963 2.008903 -13.990883 -348.21282 0 49100 -348.21283 -348.21283 -0.79597682 -1.2340177 -0.80313896 -0.35077379 -348.21283 0 49200 -348.21283 -348.21283 -1.0060103 -0.5475346 -1.2281941 -1.2423021 -348.21283 0 49300 -348.21283 -348.21283 -0.009107656 -0.057126804 -0.084103149 0.11390698 -348.21283 0 49400 -348.21283 -348.21283 -0.01516672 0.055033618 -3.3559586e-06 -0.10053042 -348.21283 0 49500 -348.21283 -348.21283 0.052976764 0.19016111 0.011845249 -0.04307607 -348.21283 0 49600 -348.21283 -348.21283 0.038568149 0.045513202 0.024600453 0.045590792 -348.21283 0 49700 -348.21283 -348.21283 0.00046811807 0.00042872693 0.00050761744 0.00046800984 -348.21283 0 49800 -348.21283 -348.21283 1.1630512e-06 9.3224176e-07 1.1197271e-06 1.4371846e-06 -348.21283 0 49895 -348.21283 -348.21283 -4.0700859e-10 2.0938722e-09 1.9170564e-09 -5.2319543e-09 -348.21283 0 Loop time of 5.57047 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.211887054 -348.212826746 -348.212826746 Force two-norm initial, final = 0.744791 1.92232e-11 Force max component initial, final = 0.458572 6.40123e-12 Final line search alpha, max atom move = 1 6.40123e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0859 | 5.0859 | 5.0859 | 0.0 | 91.30 Neigh | 0.15706 | 0.15706 | 0.15706 | 0.0 | 2.82 Comm | 0.090899 | 0.090899 | 0.090899 | 0.0 | 1.63 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0018744 | 0.0018744 | 0.0018744 | 0.0 | 0.03 Other | | 0.2344 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 49895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49895 -348.16821 -348.16821 74.311026 -282.7496 210.46321 295.21947 -348.16821 0 49900 -348.16861 -348.16861 26.233269 80.812738 -87.015146 84.902215 -348.16861 0 50000 -348.16881 -348.16881 -0.39266413 -0.019944146 0.023144368 -1.1811926 -348.16881 0 50100 -348.16881 -348.16881 -0.94688723 -1.0326256 -0.67145183 -1.1365842 -348.16881 0 50200 -348.16881 -348.16881 0.89300951 0.80929313 1.3200515 0.54968393 -348.16881 0 50300 -348.16881 -348.16881 0.024148973 0.016059152 0.029539714 0.026848052 -348.16881 0 50400 -348.16881 -348.16881 -8.8250089e-05 0.00024615065 -0.0003271759 -0.00018372503 -348.16881 0 50483 -348.16881 -348.16881 2.9322953e-05 8.1086276e-05 -5.0861852e-05 5.7744435e-05 -348.16881 0 Loop time of 3.321 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.168206387 -348.168810143 -348.168810143 Force two-norm initial, final = 0.572865 1.37845e-07 Force max component initial, final = 0.361258 9.92501e-08 Final line search alpha, max atom move = 1 9.92501e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0608 | 3.0608 | 3.0608 | 0.0 | 92.17 Neigh | 0.065933 | 0.065933 | 0.065933 | 0.0 | 1.99 Comm | 0.052522 | 0.052522 | 0.052522 | 0.0 | 1.58 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.03 Other | | 0.1404 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 50483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50483 -348.13952 -348.13952 48.878907 -178.53032 130.93621 194.23083 -348.13952 0 50500 -348.13974 -348.13974 -14.9596 -17.473612 -57.747158 30.341971 -348.13974 0 50600 -348.13978 -348.13978 -0.30922675 0.77037347 -1.3756332 -0.32242054 -348.13978 0 50700 -348.13978 -348.13978 -0.020412661 -0.5651782 0.40468368 0.099256545 -348.13978 0 50800 -348.13978 -348.13978 0.046031412 0.004566244 0.085665833 0.047862159 -348.13978 0 50900 -348.13978 -348.13978 0.030536936 0.051895632 -0.0049419342 0.044657111 -348.13978 0 51000 -348.13978 -348.13978 0.00084037 0.0020570928 0.0008881254 -0.00042410824 -348.13978 0 51100 -348.13978 -348.13978 -0.0010255841 -0.001738599 -0.00064220305 -0.00069595028 -348.13978 0 51179 -348.13978 -348.13978 -4.0232199e-05 -6.1631474e-05 -2.8620037e-05 -3.0445087e-05 -348.13978 0 Loop time of 3.89237 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139522198 -348.139783522 -348.139783522 Force two-norm initial, final = 0.367457 1.20359e-07 Force max component initial, final = 0.237694 7.54346e-08 Final line search alpha, max atom move = 1 7.54346e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6244 | 3.6244 | 3.6244 | 0.0 | 93.12 Neigh | 0.040931 | 0.040931 | 0.040931 | 0.0 | 1.05 Comm | 0.059519 | 0.059519 | 0.059519 | 0.0 | 1.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0013559 | 0.0013559 | 0.0013559 | 0.0 | 0.03 Other | | 0.1659 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 51179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51179 -348.12826 -348.12826 19.84548 -68.690752 51.009376 77.217815 -348.12826 0 51200 -348.12831 -348.12831 -11.801284 -32.573985 13.429808 -16.259676 -348.12831 0 51300 -348.12831 -348.12831 0.598986 -0.84576043 0.24220424 2.4005142 -348.12831 0 51400 -348.12831 -348.12831 0.58111351 0.37148508 -0.19319932 1.5650548 -348.12831 0 51500 -348.12831 -348.12831 -0.49485008 -0.68873481 -1.1705179 0.37470247 -348.12831 0 51600 -348.12831 -348.12831 0.013657215 0.0060147342 -0.022230444 0.057187355 -348.12831 0 51700 -348.12831 -348.12831 0.0024610181 -0.014720049 -0.0093939578 0.031497061 -348.12831 0 51745 -348.12831 -348.12831 0.0079121081 0.0087912621 0.0064001077 0.0085449545 -348.12831 0 Loop time of 3.1444 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128263916 -348.128311575 -348.128311575 Force two-norm initial, final = 0.144335 1.81059e-05 Force max component initial, final = 0.0945015 1.07597e-05 Final line search alpha, max atom move = 1 1.07597e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9449 | 2.9449 | 2.9449 | 0.0 | 93.66 Neigh | 0.015665 | 0.015665 | 0.015665 | 0.0 | 0.50 Comm | 0.047447 | 0.047447 | 0.047447 | 0.0 | 1.51 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.03 Other | | 0.135 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 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 : 51745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51745 -348.13539 -348.13539 -11.096971 43.035216 -30.021458 -46.30467 -348.13539 0 51800 -348.13541 -348.13541 -0.23098379 -1.9176325 -3.2374976 4.4621787 -348.13541 0 51900 -348.13541 -348.13541 -2.0347796 -1.8019776 -0.55312613 -3.7492351 -348.13541 0 52000 -348.13541 -348.13541 -0.43672834 -0.96592293 -0.31266135 -0.031600732 -348.13541 0 52100 -348.13541 -348.13541 0.078289186 0.046828557 0.10730736 0.080731641 -348.13541 0 52200 -348.13541 -348.13541 -0.051908228 0.11334363 -0.10107501 -0.1679933 -348.13541 0 52300 -348.13541 -348.13541 0.0068035915 0.021771426 0.012490741 -0.013851393 -348.13541 0 52326 -348.13541 -348.13541 0.052146496 0.057512277 0.013193547 0.085733662 -348.13541 0 Loop time of 3.22565 on 1 procs for 581 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135389461 -348.135411561 -348.135411561 Force two-norm initial, final = 0.0881433 0.000129836 Force max component initial, final = 0.0566702 0.000104927 Final line search alpha, max atom move = 1 0.000104927 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0215 | 3.0215 | 3.0215 | 0.0 | 93.67 Neigh | 0.015751 | 0.015751 | 0.015751 | 0.0 | 0.49 Comm | 0.048563 | 0.048563 | 0.048563 | 0.0 | 1.51 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.03 Other | | 0.1385 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 : 52326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52326 -348.1603 -348.1603 -42.169347 149.49037 -110.36303 -165.63537 -348.1603 0 52400 -348.16049 -348.16049 2.2400959 -5.1999188 2.3699541 9.5502525 -348.16049 0 52500 -348.16049 -348.16049 -0.59492397 -0.57420953 -0.76584341 -0.44471898 -348.16049 0 52600 -348.16049 -348.16049 0.16843036 -0.45792273 0.7422146 0.2209992 -348.16049 0 52700 -348.16049 -348.16049 0.011654841 0.05835652 -0.15669295 0.13330096 -348.16049 0 52800 -348.16049 -348.16049 0.02400785 0.028530977 0.045622625 -0.0021300526 -348.16049 0 52900 -348.16049 -348.16049 0.040410187 0.019469532 0.056502158 0.04525887 -348.16049 0 53000 -348.16049 -348.16049 -0.0014784983 -0.0015488013 -0.017649594 0.0147629 -348.16049 0 53100 -348.16049 -348.16049 -5.1378731e-06 -1.1813666e-05 1.2872412e-05 -1.6472365e-05 -348.16049 0 53160 -348.16049 -348.16049 -5.8606637e-08 2.7232742e-07 -4.1562181e-07 -3.2525515e-08 -348.16049 0 Loop time of 4.69022 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.160298725 -348.160491317 -348.160491317 Force two-norm initial, final = 0.310617 6.77717e-10 Force max component initial, final = 0.202711 5.08663e-10 Final line search alpha, max atom move = 1 5.08663e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.343 | 4.343 | 4.343 | 0.0 | 92.60 Neigh | 0.072735 | 0.072735 | 0.072735 | 0.0 | 1.55 Comm | 0.073303 | 0.073303 | 0.073303 | 0.0 | 1.56 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.03 Other | | 0.1993 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 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 : 53160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53160 -348.20089 -348.20089 -68.767736 250.5184 -187.78905 -269.03256 -348.20089 0 53200 -348.20137 -348.20137 -5.979568 -11.259266 -2.8082252 -3.871213 -348.20137 0 53300 -348.20139 -348.20139 -1.5117358 -1.4264203 -0.36667256 -2.7421146 -348.20139 0 53400 -348.20139 -348.20139 0.1586038 -0.63296727 0.31873086 0.79004781 -348.20139 0 53500 -348.20139 -348.20139 0.019213543 -0.3728489 0.86715856 -0.43666903 -348.20139 0 53600 -348.20139 -348.20139 0.045071801 0.17128012 -0.048056006 0.011991289 -348.20139 0 53700 -348.20139 -348.20139 -0.019996857 -0.11149124 0.055034025 -0.003533354 -348.20139 0 53776 -348.20139 -348.20139 -0.0087937834 -0.014501129 -0.00030813721 -0.011572083 -348.20139 0 Loop time of 3.51604 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 = -348.20088703 -348.201390068 -348.201390068 Force two-norm initial, final = 0.514458 2.48764e-05 Force max component initial, final = 0.329239 1.77422e-05 Final line search alpha, max atom move = 1 1.77422e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.21 | 3.21 | 3.21 | 0.0 | 91.30 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 2.86 Comm | 0.05699 | 0.05699 | 0.05699 | 0.0 | 1.62 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.03 Other | | 0.147 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 53776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53776 -348.25339 -348.25339 -87.743663 343.70354 -261.19032 -345.74421 -348.25339 0 53800 -348.25416 -348.25416 -62.547086 -55.773995 -100.10518 -31.762089 -348.25416 0 53900 -348.25425 -348.25425 0.45884884 0.3898241 0.91791204 0.068810381 -348.25425 0 54000 -348.25425 -348.25425 0.14370256 -0.012912775 0.3522753 0.091745155 -348.25425 0 54100 -348.25425 -348.25425 -0.0058519501 -0.056902236 0.0049640345 0.034382351 -348.25425 0 54200 -348.25425 -348.25425 0.0010073223 -0.0017846092 -0.0041893714 0.0089959476 -348.25425 0 54300 -348.25425 -348.25425 0.00012553864 0.00021249494 0.00015310653 1.1014464e-05 -348.25425 0 54400 -348.25425 -348.25425 -2.1295609e-05 -2.3658567e-05 -3.7191133e-06 -3.6509148e-05 -348.25425 0 54500 -348.25425 -348.25425 -4.5925564e-06 1.1323445e-06 -1.0368739e-05 -4.5412748e-06 -348.25425 0 54600 -348.25425 -348.25425 5.7516279e-09 -5.7515929e-09 5.1894805e-09 1.7816996e-08 -348.25425 0 54700 -348.25425 -348.25425 6.8881867e-09 6.6144545e-09 7.3884957e-09 6.66161e-09 -348.25425 0 54769 -348.25425 -348.25425 -9.5591055e-09 -1.3289376e-08 -1.3945228e-08 -1.4427135e-09 -348.25425 0 Loop time of 5.54785 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.253394409 -348.254246974 -348.254246974 Force two-norm initial, final = 0.688217 2.37158e-11 Force max component initial, final = 0.423088 1.70661e-11 Final line search alpha, max atom move = 1 1.70661e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1503 | 5.1503 | 5.1503 | 0.0 | 92.83 Neigh | 0.072421 | 0.072421 | 0.072421 | 0.0 | 1.31 Comm | 0.086143 | 0.086143 | 0.086143 | 0.0 | 1.55 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Modify | 0.0019138 | 0.0019138 | 0.0019138 | 0.0 | 0.03 Other | | 0.2366 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 54769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54769 -348.31222 -348.31222 -96.246726 421.21443 -328.63035 -381.32425 -348.31222 0 54800 -348.31321 -348.31321 -0.057236341 11.687391 -12.351631 0.49253061 -348.31321 0 54900 -348.31329 -348.31329 -1.8834477 -0.62675652 -3.7143723 -1.3092143 -348.31329 0 55000 -348.31329 -348.31329 0.49398053 0.43941649 0.50831872 0.53420639 -348.31329 0 55100 -348.31329 -348.31329 0.087122208 0.10861481 0.1280117 0.024740113 -348.31329 0 55200 -348.31329 -348.31329 -0.059210209 0.012569103 -0.10108292 -0.089116813 -348.31329 0 55300 -348.31329 -348.31329 -0.00047064487 0.032928968 -0.051667856 0.017326954 -348.31329 0 55400 -348.31329 -348.31329 0.031390699 0.044671247 0.036776403 0.012724448 -348.31329 0 55500 -348.31329 -348.31329 -0.0030101389 -0.003226513 0.0062542778 -0.012058181 -348.31329 0 55600 -348.31329 -348.31329 -0.00053973735 0.0037296009 0.0011787769 -0.0065275898 -348.31329 0 55700 -348.31329 -348.31329 -0.0007941067 -0.00096497859 -0.0015622239 0.00014488235 -348.31329 0 55800 -348.31329 -348.31329 0.00056386895 0.00028532854 0.0011541107 0.00025216761 -348.31329 0 55900 -348.31329 -348.31329 5.123845e-09 1.3162391e-08 -7.0319848e-09 9.2411284e-09 -348.31329 0 56000 -348.31329 -348.31329 -1.2419495e-08 -2.7067237e-09 -3.5165006e-09 -3.1035261e-08 -348.31329 0 56056 -348.31329 -348.31329 3.6634952e-09 5.0124902e-09 2.4886981e-09 3.4892973e-09 -348.31329 0 Loop time of 7.28452 on 1 procs for 1287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.312216103 -348.313292679 -348.313292679 Force two-norm initial, final = 0.815072 8.42657e-12 Force max component initial, final = 0.515401 6.13095e-12 Final line search alpha, max atom move = 1 6.13095e-12 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7497 | 6.7497 | 6.7497 | 0.0 | 92.66 Neigh | 0.11028 | 0.11028 | 0.11028 | 0.0 | 1.51 Comm | 0.11348 | 0.11348 | 0.11348 | 0.0 | 1.56 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Modify | 0.0024776 | 0.0024776 | 0.0024776 | 0.0 | 0.03 Other | | 0.308 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 56056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56056 -348.3697 -348.3697 -93.883947 476.95435 -388.00409 -370.6021 -348.3697 0 56100 -348.37073 -348.37073 3.4565613 5.5909471 4.2459098 0.53282694 -348.37073 0 56200 -348.37078 -348.37078 -1.1557564 0.96063073 -4.4009325 -0.026967398 -348.37078 0 56300 -348.37078 -348.37078 -0.68183342 -1.5147553 -1.4499299 0.91918495 -348.37078 0 56400 -348.37078 -348.37078 0.084457878 0.54879849 -0.43375277 0.13832791 -348.37078 0 56500 -348.37078 -348.37078 0.15878985 0.31210295 0.06238024 0.10188636 -348.37078 0 56600 -348.37078 -348.37078 0.01611029 0.03285237 -0.0058105704 0.021289071 -348.37078 0 56700 -348.37078 -348.37078 0.0042053187 0.0014665313 0.01014602 0.001003405 -348.37078 0 56800 -348.37078 -348.37078 0.0079086238 0.017663582 0.010600461 -0.0045381714 -348.37078 0 56900 -348.37078 -348.37078 1.5775728e-05 -0.0001067763 -4.2455993e-05 0.00019655948 -348.37078 0 57000 -348.37078 -348.37078 -2.2947225e-05 -3.0229666e-05 -4.6576822e-05 7.9648124e-06 -348.37078 0 57085 -348.37078 -348.37078 -1.6053677e-08 -2.7767793e-07 -2.3084013e-07 4.6035703e-07 -348.37078 0 Loop time of 6.25952 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.369698696 -348.370778326 -348.370778326 Force two-norm initial, final = 0.888695 9.66685e-10 Force max component initial, final = 0.583548 5.63289e-10 Final line search alpha, max atom move = 1 5.63289e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7045 | 5.7045 | 5.7045 | 0.0 | 91.13 Neigh | 0.16115 | 0.16115 | 0.16115 | 0.0 | 2.57 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 1.66 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.01 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.03 Other | | 0.2875 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 57085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57085 -348.41636 -348.41636 -73.95591 508.27349 -433.9153 -296.22592 -348.41636 0 57100 -348.41705 -348.41705 35.702442 69.420059 52.670633 -14.983366 -348.41705 0 57200 -348.41716 -348.41716 4.9661362 -5.5904808 5.1449669 15.343922 -348.41716 0 57300 -348.41716 -348.41716 -2.8163618 -1.4455823 -4.6034579 -2.4000454 -348.41716 0 57400 -348.41716 -348.41716 -0.091294962 -0.14530851 0.24865614 -0.37723252 -348.41716 0 57500 -348.41716 -348.41716 -0.017101156 -0.01159916 -0.01823586 -0.021468447 -348.41716 0 57600 -348.41716 -348.41716 -0.0084065039 -0.003090328 -0.019876194 -0.0022529901 -348.41716 0 57700 -348.41716 -348.41716 -0.015428366 -0.0081124037 -0.0036788482 -0.034493845 -348.41716 0 57753 -348.41716 -348.41716 0.0033990378 0.003000526 0.00081897699 0.0063776104 -348.41716 0 Loop time of 3.92133 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.416362646 -348.417163394 -348.417163394 Force two-norm initial, final = 0.901007 1.39297e-05 Force max component initial, final = 0.621806 7.80274e-06 Final line search alpha, max atom move = 1 7.80274e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6123 | 3.6123 | 3.6123 | 0.0 | 92.12 Neigh | 0.084836 | 0.084836 | 0.084836 | 0.0 | 2.16 Comm | 0.060323 | 0.060323 | 0.060323 | 0.0 | 1.54 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.01 Modify | 0.001303 | 0.001303 | 0.001303 | 0.0 | 0.03 Other | | 0.1622 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 57753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57753 -348.44151 -348.44151 -38.989524 505.75962 -463.55685 -159.17134 -348.44151 0 57800 -348.4419 -348.4419 1.4073009 6.7872892 -1.1375513 -1.4278351 -348.4419 0 57900 -348.44191 -348.44191 3.8252086 2.4363204 5.2757003 3.763605 -348.44191 0 58000 -348.44191 -348.44191 -0.27778109 0.86197762 -0.84131692 -0.85400397 -348.44191 0 58100 -348.44191 -348.44191 -0.063628953 -0.044514277 -0.42595026 0.27957768 -348.44191 0 58200 -348.44191 -348.44191 -0.045314275 -0.16812415 0.0050358415 0.027145488 -348.44191 0 58300 -348.44191 -348.44191 0.015837135 0.31706795 -0.15473016 -0.11482638 -348.44191 0 58400 -348.44191 -348.44191 0.00042132154 0.035497323 0.030062977 -0.064296335 -348.44191 0 58500 -348.44191 -348.44191 0.0085667498 0.045653544 0.020623865 -0.040577159 -348.44191 0 58600 -348.44191 -348.44191 0.0013233347 0.0076460496 -0.0073938466 0.003717801 -348.44191 0 58700 -348.44191 -348.44191 0.00059164153 0.0010901273 -0.00024428582 0.00092908311 -348.44191 0 58800 -348.44191 -348.44191 0.00012619773 6.467616e-05 0.00014452711 0.00016938992 -348.44191 0 58900 -348.44191 -348.44191 2.8397821e-10 5.9450459e-09 -7.1358822e-09 2.0427709e-09 -348.44191 0 59000 -348.44191 -348.44191 -1.0681242e-08 -1.069306e-08 -3.0420186e-08 9.0695194e-09 -348.44191 0 59090 -348.44191 -348.44191 -3.713819e-10 -3.6168592e-09 -1.1532163e-08 1.4034877e-08 -348.44191 0 Loop time of 7.80657 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.441507499 -348.441908437 -348.441908437 Force two-norm initial, final = 0.863703 2.31338e-11 Force max component initial, final = 0.618686 1.71693e-11 Final line search alpha, max atom move = 1 1.71693e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2689 | 7.2689 | 7.2689 | 0.0 | 93.11 Neigh | 0.079972 | 0.079972 | 0.079972 | 0.0 | 1.02 Comm | 0.1318 | 0.1318 | 0.1318 | 0.0 | 1.69 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.01 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.03 Other | | 0.3226 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 59090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59090 -348.4348 -348.4348 11.083077 462.02044 -474.92315 46.151945 -348.4348 0 59100 -348.43503 -348.43503 6.0530711 2.6610993 10.672396 4.8257182 -348.43503 0 59200 -348.43504 -348.43504 1.9543525 1.0165572 1.7657641 3.0807363 -348.43504 0 59300 -348.43505 -348.43505 -1.4819312 -2.0308188 -1.8601809 -0.55479385 -348.43505 0 59400 -348.43505 -348.43505 0.22017034 -0.42095584 -0.43333231 1.5147992 -348.43505 0 59500 -348.43505 -348.43505 0.65068162 0.72707132 2.5583111 -1.3333376 -348.43505 0 59600 -348.43505 -348.43505 0.15603456 0.48818444 -0.12755096 0.10747019 -348.43505 0 59700 -348.43505 -348.43505 -0.0091831687 -0.017864901 -0.026915478 0.017230873 -348.43505 0 59800 -348.43505 -348.43505 0.0020356006 0.00015693121 -0.0060101349 0.011960005 -348.43505 0 59824 -348.43505 -348.43505 -0.00017572648 -0.0014802379 -0.012326538 0.013279596 -348.43505 0 Loop time of 4.26813 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.434804459 -348.435046092 -348.435046092 Force two-norm initial, final = 0.813009 3.79728e-05 Force max component initial, final = 0.580942 1.62439e-05 Final line search alpha, max atom move = 1 1.62439e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0008 | 4.0008 | 4.0008 | 0.0 | 93.74 Neigh | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.52 Comm | 0.062221 | 0.062221 | 0.062221 | 0.0 | 1.46 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.03 Other | | 0.1809 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59824 -348.38835 -348.38835 75.638073 384.40445 -463.65774 306.16751 -348.38835 0 59900 -348.38915 -348.38915 -5.2215656 -9.9649948 -5.2148536 -0.48484832 -348.38915 0 60000 -348.38916 -348.38916 0.011767725 -0.92432287 0.69818797 0.26143808 -348.38916 0 60100 -348.38916 -348.38916 0.020029812 0.2318015 -0.1255243 -0.046187756 -348.38916 0 60200 -348.38916 -348.38916 0.48314358 0.43401832 0.39105167 0.62436074 -348.38916 0 60300 -348.38916 -348.38916 -0.015819022 -0.071542353 -0.0059840758 0.030069364 -348.38916 0 60400 -348.38916 -348.38916 -0.00083167884 0.015271631 0.034306858 -0.052073525 -348.38916 0 60500 -348.38916 -348.38916 0.018562205 0.013640779 0.021692577 0.020353258 -348.38916 0 60600 -348.38916 -348.38916 -0.014072765 -0.017571829 -0.013523552 -0.011122913 -348.38916 0 60700 -348.38916 -348.38916 0.0083193849 0.014728183 0.0025533791 0.0076765924 -348.38916 0 60800 -348.38916 -348.38916 0.00062973943 0.0016451488 -0.00071338581 0.0009574553 -348.38916 0 60900 -348.38916 -348.38916 -0.0074544125 -0.0079897042 -0.0075677803 -0.006805753 -348.38916 0 61000 -348.38916 -348.38916 -1.0207404e-07 -2.9059329e-06 3.0017711e-06 -4.0206037e-07 -348.38916 0 61099 -348.38916 -348.38916 1.3302719e-09 1.879188e-09 1.4561428e-10 1.9660133e-09 -348.38916 0 Loop time of 7.43184 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.388348446 -348.389161393 -348.389161393 Force two-norm initial, final = 0.834607 4.23784e-12 Force max component initial, final = 0.567168 2.40474e-12 Final line search alpha, max atom move = 1 2.40474e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9421 | 6.9421 | 6.9421 | 0.0 | 93.41 Neigh | 0.063705 | 0.063705 | 0.063705 | 0.0 | 0.86 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 1.51 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.01 Modify | 0.002475 | 0.002475 | 0.002475 | 0.0 | 0.03 Other | | 0.3111 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 40 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 : 61099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61099 -348.29905 -348.29905 146.17761 276.27674 -430.46547 592.72156 -348.29905 0 61100 -348.29929 -348.29929 -119.5779 -42.31153 -168.45028 -147.97189 -348.29929 0 61200 -348.30146 -348.30146 0.08552802 -10.358888 14.175084 -3.559612 -348.30146 0 61300 -348.30147 -348.30147 -0.95144353 -1.4279247 -1.0407041 -0.38570183 -348.30147 0 61400 -348.30147 -348.30147 0.10469385 -1.1654601 0.51102471 0.96851697 -348.30147 0 61500 -348.30147 -348.30147 -0.01690919 -0.032871252 0.046166706 -0.064023024 -348.30147 0 61600 -348.30147 -348.30147 -0.067683946 -0.10919419 -0.034894529 -0.05896312 -348.30147 0 61700 -348.30147 -348.30147 -0.0001723587 -0.0026769306 3.5852056e-05 0.0021240025 -348.30147 0 61800 -348.30147 -348.30147 5.5530951e-06 -1.1261599e-05 1.8336365e-05 9.5845193e-06 -348.30147 0 61900 -348.30147 -348.30147 -7.9756243e-08 -5.8867941e-08 -1.0009123e-07 -8.030956e-08 -348.30147 0 61933 -348.30147 -348.30147 -8.6778616e-10 1.7275828e-09 8.6120493e-09 -1.2942991e-08 -348.30147 0 Loop time of 4.90766 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.299047609 -348.301466998 -348.301466998 Force two-norm initial, final = 0.982769 2.50822e-11 Force max component initial, final = 0.725098 1.58315e-11 Final line search alpha, max atom move = 1 1.58315e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5036 | 4.5036 | 4.5036 | 0.0 | 91.77 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 2.49 Comm | 0.077681 | 0.077681 | 0.077681 | 0.0 | 1.58 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.03 Other | | 0.202 | | | 4.12 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 61933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61933 -348.16979 -348.16979 213.79598 145.58189 -382.706 878.51206 -348.16979 0 62000 -348.17459 -348.17459 2.4829641 -12.331889 -25.740642 45.521423 -348.17459 0 62100 -348.1747 -348.1747 2.0538022 1.2526571 2.025594 2.8831557 -348.1747 0 62200 -348.17471 -348.17471 0.70393154 0.49318464 0.64645243 0.97215755 -348.17471 0 62300 -348.17471 -348.17471 -0.56894403 0.40322916 0.03259101 -2.1426523 -348.17471 0 62400 -348.17471 -348.17471 0.12980291 0.61992154 -0.24602274 0.015509922 -348.17471 0 62500 -348.17471 -348.17471 -0.037451522 -0.022637287 0.048215454 -0.13793273 -348.17471 0 62600 -348.17471 -348.17471 0.0031067025 -0.0086956317 0.025908576 -0.0078928368 -348.17471 0 62700 -348.17471 -348.17471 0.0024900812 0.0029967756 0.0028341616 0.0016393064 -348.17471 0 62800 -348.17471 -348.17471 -0.00036656308 -0.002151542 -0.0034121872 0.00446404 -348.17471 0 62900 -348.17471 -348.17471 -0.00065746075 -0.00013267486 8.7081155e-05 -0.0019267885 -348.17471 0 62958 -348.17471 -348.17471 0.0013949853 0.0034678162 0.0046047574 -0.0038876178 -348.17471 0 Loop time of 6.12381 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.169794031 -348.17470575 -348.17470575 Force two-norm initial, final = 1.22879 1.03534e-05 Force max component initial, final = 1.07487 5.63643e-06 Final line search alpha, max atom move = 1 5.63643e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.584 | 5.584 | 5.584 | 0.0 | 91.19 Neigh | 0.17322 | 0.17322 | 0.17322 | 0.0 | 2.83 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 1.70 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.01 Modify | 0.0020721 | 0.0020721 | 0.0020721 | 0.0 | 0.03 Other | | 0.2597 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 108 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 : 62958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62958 -348.00873 -348.00873 272.82443 14.954069 -326.09726 1129.6165 -348.00873 0 63000 -348.01595 -348.01595 -17.289131 -21.330843 -40.639122 10.102572 -348.01595 0 63100 -348.01641 -348.01641 -0.35225308 -0.86176971 -0.18944688 -0.0055426429 -348.01641 0 63200 -348.01641 -348.01641 0.099024232 0.20656505 -0.016771614 0.10727926 -348.01641 0 63300 -348.01641 -348.01641 0.64263125 1.4055828 -0.26335063 0.78566161 -348.01641 0 63400 -348.01641 -348.01641 -0.056866056 0.051541422 -0.084089679 -0.13804991 -348.01641 0 63500 -348.01641 -348.01641 0.14482867 -0.0022722691 0.087401644 0.34935663 -348.01641 0 63600 -348.01641 -348.01641 0.059117228 0.0089747095 0.015926687 0.15245029 -348.01641 0 63700 -348.01641 -348.01641 0.034619028 -0.062623495 0.08361139 0.082869188 -348.01641 0 63708 -348.01641 -348.01641 0.034211971 -0.01359645 0.1017653 0.014467068 -348.01641 0 Loop time of 4.44309 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.00872616 -348.016412955 -348.016412955 Force two-norm initial, final = 1.49563 0.00012886 Force max component initial, final = 1.38239 0.000124591 Final line search alpha, max atom move = 1 0.000124591 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0341 | 4.0341 | 4.0341 | 0.0 | 90.79 Neigh | 0.1466 | 0.1466 | 0.1466 | 0.0 | 3.30 Comm | 0.07307 | 0.07307 | 0.07307 | 0.0 | 1.64 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.03 Other | | 0.1875 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 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 : 63708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63708 -347.82701 -347.82701 314.15603 -103.81863 -266.70708 1312.9938 -347.82701 0 63800 -347.83692 -347.83692 -2.7955952 26.164213 14.658015 -49.209013 -347.83692 0 63900 -347.83698 -347.83698 7.0644251 2.1469419 5.9315422 13.114791 -347.83698 0 64000 -347.83698 -347.83698 -1.2438569 -2.614065 -0.26510599 -0.85239976 -347.83698 0 64100 -347.83698 -347.83698 -0.27576628 1.6201467 -1.3755211 -1.0719244 -347.83698 0 64200 -347.83698 -347.83698 0.3216765 0.43014948 0.51193269 0.02294732 -347.83698 0 64300 -347.83698 -347.83698 -0.063122034 -0.052625693 -0.25096921 0.1142288 -347.83698 0 64400 -347.83698 -347.83698 0.088470352 0.053555736 0.14030701 0.071548304 -347.83698 0 64500 -347.83698 -347.83698 -0.029250407 -0.041478747 -0.023486824 -0.022785648 -347.83698 0 64600 -347.83698 -347.83698 -0.00039095466 -0.010751913 0.011740847 -0.0021617985 -347.83698 0 64700 -347.83698 -347.83698 -0.00032011013 0.00067320175 -0.00048939191 -0.0011441402 -347.83698 0 64800 -347.83698 -347.83698 0.0010371558 0.001367105 0.000714204 0.0010301585 -347.83698 0 64900 -347.83698 -347.83698 -2.9146871e-08 -3.0240197e-08 -4.0585942e-08 -1.6614475e-08 -347.83698 0 65000 -347.83698 -347.83698 3.2601783e-09 7.7561543e-09 1.8733194e-09 1.5106124e-10 -347.83698 0 65011 -347.83698 -347.83698 -1.0971781e-08 -8.8322363e-09 -1.716054e-08 -6.9225683e-09 -347.83698 0 Loop time of 7.84264 on 1 procs for 1303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.827007904 -347.836980216 -347.836980216 Force two-norm initial, final = 1.71044 2.5245e-11 Force max component initial, final = 1.60726 2.10151e-11 Final line search alpha, max atom move = 1 2.10151e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1762 | 7.1762 | 7.1762 | 0.0 | 91.50 Neigh | 0.20174 | 0.20174 | 0.20174 | 0.0 | 2.57 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 1.69 Output | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.01 Modify | 0.0026643 | 0.0026643 | 0.0026643 | 0.0 | 0.03 Other | | 0.3288 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65011 -347.63625 -347.63625 336.26 -200.45497 -211.98245 1421.2174 -347.63625 0 65100 -347.64735 -347.64735 -8.541208 19.137323 -11.085817 -33.675131 -347.64735 0 65200 -347.64747 -347.64747 2.9170521 1.3971236 5.7808775 1.5731552 -347.64747 0 65300 -347.64749 -347.64749 2.0619307 5.0092096 0.58411515 0.59246724 -347.64749 0 65400 -347.6475 -347.6475 -0.10360442 -0.26549814 -0.27014963 0.22483452 -347.6475 0 65500 -347.6475 -347.6475 0.52556593 0.29651539 0.17307092 1.1071115 -347.6475 0 65600 -347.6475 -347.6475 -0.1754933 -0.2067332 -0.42417644 0.10442973 -347.6475 0 65700 -347.6475 -347.6475 0.0083703247 -0.045033596 -0.017170229 0.087314799 -347.6475 0 65800 -347.6475 -347.6475 -0.013487217 -0.013358258 -0.012878582 -0.014224811 -347.6475 0 65827 -347.6475 -347.6475 0.0036693939 -0.041518137 -0.053780575 0.10630689 -347.6475 0 Loop time of 5.08534 on 1 procs for 816 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.636249028 -347.647496393 -347.647496393 Force two-norm initial, final = 1.84579 0.000156401 Force max component initial, final = 1.7403 0.000130147 Final line search alpha, max atom move = 1 0.000130147 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.447 | 4.447 | 4.447 | 0.0 | 87.45 Neigh | 0.32219 | 0.32219 | 0.32219 | 0.0 | 6.34 Comm | 0.095453 | 0.095453 | 0.095453 | 0.0 | 1.88 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.03 Other | | 0.2187 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 190 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 : 65827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65827 -347.44663 -347.44663 339.84229 -269.18976 -164.28711 1453.0037 -347.44663 0 65900 -347.45776 -347.45776 -38.563127 35.919669 -63.228651 -88.380399 -347.45776 0 66000 -347.458 -347.458 -2.0245578 0.69694361 -1.3497466 -5.4208703 -347.458 0 66100 -347.458 -347.458 1.0826053 0.5362503 1.2654723 1.4460933 -347.458 0 66200 -347.458 -347.458 0.38703414 0.74816567 0.47122877 -0.058292029 -347.458 0 66300 -347.458 -347.458 -0.33777357 -0.54848363 -1.3658763 0.9010392 -347.458 0 66400 -347.458 -347.458 -0.3338998 -0.24173265 -0.0695683 -0.69039844 -347.458 0 66500 -347.458 -347.458 0.18451556 0.27778646 0.22107224 0.054687985 -347.458 0 66600 -347.458 -347.458 0.038244291 0.04505637 0.0020682907 0.067608212 -347.458 0 66700 -347.458 -347.458 -0.027724918 -0.050555683 0.005046298 -0.03766537 -347.458 0 66800 -347.458 -347.458 -0.0067687508 -0.017170812 -0.014857666 0.011722226 -347.458 0 66900 -347.458 -347.458 -0.0034013649 -0.0043564586 -0.013979808 0.0081321716 -347.458 0 66950 -347.458 -347.458 0.0026457953 0.0041187722 0.0036723089 0.00014630468 -347.458 0 Loop time of 6.76299 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.446625942 -347.458002868 -347.458002868 Force two-norm initial, final = 1.89007 7.03244e-06 Force max component initial, final = 1.77989 5.04844e-06 Final line search alpha, max atom move = 1 5.04844e-06 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1973 | 6.1973 | 6.1973 | 0.0 | 91.64 Neigh | 0.171 | 0.171 | 0.171 | 0.0 | 2.53 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 1.51 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.01 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.03 Other | | 0.29 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 93 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 : 66950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66950 -347.26615 -347.26615 327.47366 -306.80914 -124.41945 1413.6496 -347.26615 0 67000 -347.27634 -347.27634 -15.198346 -10.026053 -29.922999 -5.6459879 -347.27634 0 67100 -347.27666 -347.27666 9.0462816 12.73586 4.1751056 10.227879 -347.27666 0 67200 -347.27666 -347.27666 1.779878 3.558588 -0.1509963 1.9320423 -347.27666 0 67300 -347.27666 -347.27666 -2.3712338 -0.55486862 -4.015915 -2.5429177 -347.27666 0 67400 -347.27666 -347.27666 -0.32871771 -0.091246624 -0.80333067 -0.091575844 -347.27666 0 67500 -347.27666 -347.27666 0.051882903 0.19674304 -0.0027627612 -0.038331566 -347.27666 0 67600 -347.27666 -347.27666 -0.047318478 -0.066371867 -0.11323586 0.037652291 -347.27666 0 67700 -347.27666 -347.27666 -0.0080278642 -0.014749826 -0.0034013776 -0.0059323891 -347.27666 0 67800 -347.27666 -347.27666 -0.0027711669 -0.0053229252 -0.00030680165 -0.0026837738 -347.27666 0 67900 -347.27666 -347.27666 -0.0016049054 0.00025818847 -0.0035940928 -0.001478812 -347.27666 0 68000 -347.27666 -347.27666 -0.00038784175 -0.00065005497 -7.2146138e-05 -0.00044132413 -347.27666 0 68100 -347.27666 -347.27666 -2.4447233e-08 -3.2332893e-08 -1.9029769e-08 -2.1979036e-08 -347.27666 0 68200 -347.27666 -347.27666 -1.0699612e-08 -2.7812042e-08 2.6086973e-08 -3.0373768e-08 -347.27666 0 68202 -347.27666 -347.27666 -7.9024491e-11 -3.6380594e-09 -2.2228086e-09 5.6237946e-09 -347.27666 0 Loop time of 8.38267 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.266146921 -347.276664852 -347.276664852 Force two-norm initial, final = 1.84449 1.15612e-11 Force max component initial, final = 1.73236 6.89063e-12 Final line search alpha, max atom move = 1 6.89063e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6575 | 7.6575 | 7.6575 | 0.0 | 91.35 Neigh | 0.23305 | 0.23305 | 0.23305 | 0.0 | 2.78 Comm | 0.13187 | 0.13187 | 0.13187 | 0.0 | 1.57 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.01 Modify | 0.0025496 | 0.0025496 | 0.0025496 | 0.0 | 0.03 Other | | 0.357 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68202 -347.10061 -347.10061 304.04504 -317.44183 -92.615767 1322.1927 -347.10061 0 68300 -347.10961 -347.10961 -0.29830745 -5.976582 6.3170835 -1.2354238 -347.10961 0 68400 -347.10962 -347.10962 0.31117429 0.011917556 1.2617431 -0.34013779 -347.10962 0 68500 -347.10963 -347.10963 0.82332705 1.6446309 0.8705582 -0.045207928 -347.10963 0 68600 -347.10963 -347.10963 0.49406997 0.66436437 0.25536444 0.5624811 -347.10963 0 68700 -347.10963 -347.10963 -0.071297865 -0.085697918 -0.2014703 0.073274624 -347.10963 0 68800 -347.10963 -347.10963 0.0035131793 0.0082783458 -0.012547124 0.014808317 -347.10963 0 68900 -347.10963 -347.10963 -0.002532119 0.009030192 0.017029089 -0.033655638 -347.10963 0 68953 -347.10963 -347.10963 -9.6666901e-05 0.00021497871 0.0020815315 -0.0025865109 -347.10963 0 Loop time of 5.62763 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.100611926 -347.109625827 -347.109625827 Force two-norm initial, final = 1.73027 4.88321e-06 Force max component initial, final = 1.62092 3.17049e-06 Final line search alpha, max atom move = 1 3.17049e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.139 | 5.139 | 5.139 | 0.0 | 91.32 Neigh | 0.17542 | 0.17542 | 0.17542 | 0.0 | 3.12 Comm | 0.08591 | 0.08591 | 0.08591 | 0.0 | 1.53 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.01 Modify | 0.0016069 | 0.0016069 | 0.0016069 | 0.0 | 0.03 Other | | 0.2253 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68953 -346.95403 -346.95403 271.75129 -305.43905 -67.432664 1188.1256 -346.95403 0 69000 -346.96096 -346.96096 -25.36196 21.106403 -56.748718 -40.443564 -346.96096 0 69100 -346.9612 -346.9612 1.3117148 0.67240242 0.70823892 2.5545031 -346.9612 0 69200 -346.9612 -346.9612 -2.0202081 -2.0511938 -1.1558543 -2.8535762 -346.9612 0 69300 -346.9612 -346.9612 -0.81337023 -0.21975784 -0.34403643 -1.8763164 -346.9612 0 69400 -346.9612 -346.9612 -0.07167552 0.11089589 -0.27871612 -0.047206329 -346.9612 0 69500 -346.9612 -346.9612 0.029967884 -0.0091027696 0.2174976 -0.11849118 -346.9612 0 69600 -346.9612 -346.9612 0.021860757 -0.10460304 0.14447055 0.025714764 -346.9612 0 69619 -346.9612 -346.9612 -0.0031757602 -0.023080904 -0.0092505553 0.022804179 -346.9612 0 Loop time of 4.90799 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.954026339 -346.961204125 -346.961204125 Force two-norm initial, final = 1.55895 4.45487e-05 Force max component initial, final = 1.45711 2.83208e-05 Final line search alpha, max atom move = 1 2.83208e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3398 | 4.3398 | 4.3398 | 0.0 | 88.42 Neigh | 0.27815 | 0.27815 | 0.27815 | 0.0 | 5.67 Comm | 0.084031 | 0.084031 | 0.084031 | 0.0 | 1.71 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Modify | 0.001385 | 0.001385 | 0.001385 | 0.0 | 0.03 Other | | 0.2043 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 69619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69619 -346.82902 -346.82902 233.96849 -275.42017 -48.058379 1025.384 -346.82902 0 69700 -346.83427 -346.83427 -3.0940802 -10.668731 3.1798183 -1.7933279 -346.83427 0 69800 -346.83431 -346.83431 -7.9728918 -6.9855491 -7.3853541 -9.5477723 -346.83431 0 69900 -346.83431 -346.83431 6.3563544 4.6357776 6.6578214 7.7754643 -346.83431 0 70000 -346.83431 -346.83431 0.41765772 0.28481674 0.37692286 0.59123354 -346.83431 0 70100 -346.83431 -346.83431 0.019796053 -0.042579834 0.0060505464 0.095917447 -346.83431 0 70200 -346.83431 -346.83431 -0.041850617 0.022515832 -0.040279402 -0.10778828 -346.83431 0 70300 -346.83431 -346.83431 -0.00052040811 -0.0058407901 0.027075907 -0.022796341 -346.83431 0 70400 -346.83431 -346.83431 -0.0035095678 -0.0097175866 -0.016265684 0.015454567 -346.83431 0 70500 -346.83431 -346.83431 -0.0085136014 -0.0068630616 -0.0087899366 -0.0098878061 -346.83431 0 70600 -346.83431 -346.83431 -0.00021804366 0.0020082228 0.00069516314 -0.0033575169 -346.83431 0 70649 -346.83431 -346.83431 -0.00012947525 -1.9666405e-05 9.0217587e-05 -0.00045897693 -346.83431 0 Loop time of 6.83673 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.829020228 -346.834311325 -346.834311325 Force two-norm initial, final = 1.34797 9.39626e-07 Force max component initial, final = 1.25796 5.6304e-07 Final line search alpha, max atom move = 1 5.6304e-07 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2668 | 6.2668 | 6.2668 | 0.0 | 91.66 Neigh | 0.18163 | 0.18163 | 0.18163 | 0.0 | 2.66 Comm | 0.10598 | 0.10598 | 0.10598 | 0.0 | 1.55 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.01 Modify | 0.0021145 | 0.0021145 | 0.0021145 | 0.0 | 0.03 Other | | 0.2797 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 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 : 70649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70649 -346.72723 -346.72723 192.12352 -231.649 -33.716935 841.73649 -346.72723 0 70700 -346.7307 -346.7307 10.897273 10.292724 24.904632 -2.5055373 -346.7307 0 70800 -346.73077 -346.73077 -2.3274458 -4.5926929 -1.2581626 -1.131482 -346.73077 0 70900 -346.73078 -346.73078 -0.62611953 -1.7488692 -0.53428459 0.40479522 -346.73078 0 71000 -346.73078 -346.73078 -0.099468257 -0.04555467 -0.048297373 -0.20455273 -346.73078 0 71100 -346.73078 -346.73078 -0.36829399 -0.094715946 -0.22167614 -0.78848989 -346.73078 0 71200 -346.73078 -346.73078 -0.046262821 -0.13644533 -0.026857477 0.024514345 -346.73078 0 71300 -346.73078 -346.73078 0.063002458 0.038928666 0.10048348 0.049595224 -346.73078 0 71400 -346.73078 -346.73078 0.002617304 0.0024119393 -0.018799574 0.024239546 -346.73078 0 71500 -346.73078 -346.73078 -0.00083034073 -0.0015127899 -0.0042885639 0.0033103317 -346.73078 0 71600 -346.73078 -346.73078 -0.00041188713 -0.002316144 -0.0037285176 0.0048090002 -346.73078 0 71700 -346.73078 -346.73078 -0.00010400466 -0.00098937297 -0.00071368178 0.0013910408 -346.73078 0 71792 -346.73078 -346.73078 -3.2442034e-05 -2.6608705e-05 3.0083102e-05 -0.0001008005 -346.73078 0 Loop time of 7.83497 on 1 procs for 1143 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.72723026 -346.730780553 -346.730780553 Force two-norm initial, final = 1.10776 1.33639e-07 Force max component initial, final = 1.03297 1.23695e-07 Final line search alpha, max atom move = 1 1.23695e-07 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2463 | 7.2463 | 7.2463 | 0.0 | 92.49 Neigh | 0.13464 | 0.13464 | 0.13464 | 0.0 | 1.72 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 1.51 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.01 Modify | 0.0023973 | 0.0023973 | 0.0023973 | 0.0 | 0.03 Other | | 0.3325 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 : 71792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71792 -346.64965 -346.64965 145.65467 -183.7742 -23.217552 643.95575 -346.64965 0 71800 -346.65115 -346.65115 -103.80073 -70.545629 148.24757 -389.10414 -346.65115 0 71900 -346.65173 -346.65173 -1.5232565 -1.1811854 -2.2084606 -1.1801236 -346.65173 0 72000 -346.65173 -346.65173 0.22731861 1.6752223 -0.084743304 -0.90852317 -346.65173 0 72100 -346.65173 -346.65173 -0.20199052 0.33656458 -0.57501078 -0.36752535 -346.65173 0 72200 -346.65173 -346.65173 0.049356277 0.083281222 0.17606091 -0.1112733 -346.65173 0 72300 -346.65173 -346.65173 -0.0018907966 -0.1194204 -0.057864252 0.17161227 -346.65173 0 72400 -346.65173 -346.65173 -0.015808112 0.021852763 0.028931098 -0.098208198 -346.65173 0 72500 -346.65173 -346.65173 0.0043810538 0.0064620282 0.0026232765 0.0040578565 -346.65173 0 72600 -346.65173 -346.65173 -2.4383141e-05 -4.5438316e-05 0.00015868631 -0.00018639742 -346.65173 0 72700 -346.65173 -346.65173 -0.00038871023 -0.00038297102 -0.00043263853 -0.00035052113 -346.65173 0 72800 -346.65173 -346.65173 4.5927769e-07 5.3441597e-06 -6.1120749e-06 2.1457482e-06 -346.65173 0 72892 -346.65173 -346.65173 -6.9701652e-10 9.4772443e-08 3.5695001e-08 -1.3255849e-07 -346.65173 0 Loop time of 7.06189 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.649650225 -346.651733013 -346.651733013 Force two-norm initial, final = 0.849429 3.2741e-10 Force max component initial, final = 0.790461 1.62711e-10 Final line search alpha, max atom move = 1 1.62711e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4914 | 6.4914 | 6.4914 | 0.0 | 91.92 Neigh | 0.14057 | 0.14057 | 0.14057 | 0.0 | 1.99 Comm | 0.11453 | 0.11453 | 0.11453 | 0.0 | 1.62 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.01 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.03 Other | | 0.3127 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 72892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72892 -346.59682 -346.59682 98.59826 -128.35136 -14.981161 439.1273 -346.59682 0 72900 -346.59752 -346.59752 -109.39361 -116.46194 62.769608 -274.48851 -346.59752 0 73000 -346.59779 -346.59779 -7.1111657 1.5771918 -7.4894961 -15.421193 -346.59779 0 73100 -346.5978 -346.5978 -0.82246718 -1.5124138 -0.27443486 -0.68055293 -346.5978 0 73200 -346.5978 -346.5978 -0.18804276 0.130258 0.2738247 -0.96821099 -346.5978 0 73300 -346.5978 -346.5978 0.10365559 0.071087036 0.084695984 0.15518376 -346.5978 0 73400 -346.5978 -346.5978 -0.0050248897 -0.043494095 0.0054383161 0.02298111 -346.5978 0 73423 -346.5978 -346.5978 -0.029503251 -0.024591892 -0.042743159 -0.021174703 -346.5978 0 Loop time of 3.74566 on 1 procs for 531 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.596817139 -346.597795689 -346.597795689 Force two-norm initial, final = 0.580311 7.73636e-05 Force max component initial, final = 0.539139 5.24836e-05 Final line search alpha, max atom move = 1 5.24836e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4057 | 3.4057 | 3.4057 | 0.0 | 90.92 Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 3.52 Comm | 0.051715 | 0.051715 | 0.051715 | 0.0 | 1.38 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.03 Other | | 0.155 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 73423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73423 -346.56902 -346.56902 53.023678 -66.565017 -6.6681428 232.30419 -346.56902 0 73500 -346.5693 -346.5693 -3.3099157 -2.8956393 -5.5674586 -1.4666492 -346.5693 0 73600 -346.5693 -346.5693 0.45982147 -1.5131993 0.77525909 2.1174046 -346.5693 0 73700 -346.5693 -346.5693 -0.94318008 -2.5022263 -1.8246968 1.4973829 -346.5693 0 73800 -346.5693 -346.5693 -0.065942635 0.43060852 -0.75168935 0.12325292 -346.5693 0 73900 -346.5693 -346.5693 -0.023091793 -0.23344051 -0.064876075 0.22904121 -346.5693 0 74000 -346.5693 -346.5693 -0.3546064 -0.24942944 -0.54128919 -0.27310056 -346.5693 0 74100 -346.5693 -346.5693 -0.059676792 -0.076988063 -0.078360422 -0.023681889 -346.5693 0 74200 -346.5693 -346.5693 0.00069359601 9.883203e-06 0.0015193701 0.00055153477 -346.5693 0 74300 -346.5693 -346.5693 -0.0026247692 -0.0049681758 -0.00012922499 -0.0027769068 -346.5693 0 74400 -346.5693 -346.5693 -0.00044274403 -0.0010547486 -0.0039644237 0.0036909403 -346.5693 0 74500 -346.5693 -346.5693 -0.00015777284 -0.00020777104 8.5934867e-05 -0.00035148235 -346.5693 0 74600 -346.5693 -346.5693 1.3824787e-08 2.5542388e-07 -3.0982011e-07 9.5870596e-08 -346.5693 0 74683 -346.5693 -346.5693 -2.3199313e-08 2.5578318e-08 -3.625555e-08 -5.8920708e-08 -346.5693 0 Loop time of 8.58167 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.569017721 -346.569303992 -346.569303992 Force two-norm initial, final = 0.30685 9.29876e-11 Force max component initial, final = 0.285251 7.23491e-11 Final line search alpha, max atom move = 1 7.23491e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.028 | 8.028 | 8.028 | 0.0 | 93.55 Neigh | 0.067278 | 0.067278 | 0.067278 | 0.0 | 0.78 Comm | 0.12036 | 0.12036 | 0.12036 | 0.0 | 1.40 Output | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.01 Modify | 0.0026882 | 0.0026882 | 0.0026882 | 0.0 | 0.03 Other | | 0.3627 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 74683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74683 -346.56637 -346.56637 5.585784 -7.422923 -0.19218452 24.37246 -346.56637 0 74700 -346.56639 -346.56639 -1.0184173 -5.7664837 0.052278386 2.6589536 -346.56639 0 74800 -346.56639 -346.56639 -0.80427588 -1.4756904 -0.32198417 -0.61515304 -346.56639 0 74900 -346.56639 -346.56639 -0.47954752 -0.28291212 -1.2263544 0.070623941 -346.56639 0 75000 -346.56639 -346.56639 0.24336289 0.43345953 0.17342937 0.12319977 -346.56639 0 75100 -346.56639 -346.56639 -0.068327025 -0.043573193 -0.14678967 -0.014618214 -346.56639 0 75200 -346.56639 -346.56639 0.034655539 0.043172387 0.042013921 0.01878031 -346.56639 0 75300 -346.56639 -346.56639 0.030019308 0.034406275 0.029408293 0.026243354 -346.56639 0 75400 -346.56639 -346.56639 -1.9837428e-05 -0.0016583015 -0.0017175997 0.0033163889 -346.56639 0 75476 -346.56639 -346.56639 1.3864687e-06 1.3798828e-06 1.3501605e-06 1.4293628e-06 -346.56639 0 Loop time of 4.79832 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 = -346.566372233 -346.566392708 -346.566392708 Force two-norm initial, final = 0.0374286 2.95844e-09 Force max component initial, final = 0.0299297 1.75527e-09 Final line search alpha, max atom move = 1 1.75527e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4732 | 4.4732 | 4.4732 | 0.0 | 93.22 Neigh | 0.023093 | 0.023093 | 0.023093 | 0.0 | 0.48 Comm | 0.083971 | 0.083971 | 0.083971 | 0.0 | 1.75 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.01 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.03 Other | | 0.2161 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 75476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75476 -346.58888 -346.58888 -41.245315 52.834019 5.6146697 -182.18463 -346.58888 0 75500 -346.58904 -346.58904 -51.563153 -35.418606 -84.935221 -34.335632 -346.58904 0 75600 -346.58906 -346.58906 0.97591688 1.007809 -2.4422623 4.3622039 -346.58906 0 75700 -346.58907 -346.58907 -3.903538 -3.5306165 -2.5497359 -5.6302616 -346.58907 0 75800 -346.58907 -346.58907 0.12456291 0.022618381 0.17763611 0.17343423 -346.58907 0 75900 -346.58907 -346.58907 0.057414196 -0.043883285 0.23469581 -0.018569934 -346.58907 0 76000 -346.58907 -346.58907 -0.024557746 -0.016747682 -0.033829341 -0.023096214 -346.58907 0 76100 -346.58907 -346.58907 -0.0053035486 -0.0096554811 -0.0040135263 -0.0022416384 -346.58907 0 76200 -346.58907 -346.58907 0.0001826907 0.0087548894 0.0026149092 -0.010821727 -346.58907 0 76300 -346.58907 -346.58907 2.8744683e-07 6.3100371e-07 -1.950458e-07 4.2638259e-07 -346.58907 0 76400 -346.58907 -346.58907 -9.7747698e-09 -4.6726421e-08 2.0259649e-08 -2.8575376e-09 -346.58907 0 76455 -346.58907 -346.58907 -3.8075243e-10 3.4423409e-10 -3.7831558e-10 -1.1081758e-09 -346.58907 0 Loop time of 6.15042 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.588879883 -346.589065252 -346.589065252 Force two-norm initial, final = 0.241091 2.86698e-12 Force max component initial, final = 0.223726 1.36087e-12 Final line search alpha, max atom move = 1 1.36087e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6248 | 5.6248 | 5.6248 | 0.0 | 91.45 Neigh | 0.15275 | 0.15275 | 0.15275 | 0.0 | 2.48 Comm | 0.11832 | 0.11832 | 0.11832 | 0.0 | 1.92 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.01 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.03 Other | | 0.2522 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 76455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76455 -346.63643 -346.63643 -85.701498 110.90225 12.858109 -380.86486 -346.63643 0 76500 -346.63718 -346.63718 -1.2954165 -15.714716 -4.2771697 16.105636 -346.63718 0 76600 -346.6372 -346.6372 -2.8479544 -1.5239724 -3.777337 -3.2425538 -346.6372 0 76700 -346.6372 -346.6372 1.248804 -0.46083786 1.6561149 2.5511351 -346.6372 0 76800 -346.6372 -346.6372 0.84758311 0.90606431 0.77102935 0.86565566 -346.6372 0 76900 -346.6372 -346.6372 -0.17042426 -0.26705019 -0.59137352 0.34715093 -346.6372 0 77000 -346.6372 -346.6372 0.017457767 0.076734832 -0.080499104 0.056137573 -346.6372 0 77100 -346.6372 -346.6372 0.031441049 0.087790788 0.0024161737 0.0041161847 -346.6372 0 77200 -346.6372 -346.6372 0.0043614348 0.017602839 -0.0021769294 -0.0023416054 -346.6372 0 77261 -346.6372 -346.6372 -0.00046247462 -0.0081902663 0.0013716726 0.0054311698 -346.6372 0 Loop time of 4.73637 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.636434592 -346.63720187 -346.63720187 Force two-norm initial, final = 0.503191 2.12813e-05 Force max component initial, final = 0.467682 1.00555e-05 Final line search alpha, max atom move = 1 1.00555e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3833 | 4.3833 | 4.3833 | 0.0 | 92.55 Neigh | 0.071745 | 0.071745 | 0.071745 | 0.0 | 1.51 Comm | 0.072968 | 0.072968 | 0.072968 | 0.0 | 1.54 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.03 Other | | 0.2064 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 Neighbor list builds = 41 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77261 -346.70877 -346.70877 -129.29572 163.9569 20.582687 -572.42675 -346.70877 0 77300 -346.71043 -346.71043 -11.539744 -20.174609 -7.6788098 -6.7658128 -346.71043 0 77400 -346.7105 -346.7105 1.3179606 2.2450282 -1.0280313 2.7368849 -346.7105 0 77500 -346.7105 -346.7105 -1.356033 2.4228572 -2.9430218 -3.5479345 -346.7105 0 77600 -346.71051 -346.71051 -0.76420377 -0.66475903 0.42038398 -2.0482362 -346.71051 0 77700 -346.71051 -346.71051 0.45966589 0.70704535 0.53199448 0.13995786 -346.71051 0 77800 -346.71051 -346.71051 -0.24069272 -0.18882229 -0.0070605501 -0.52619533 -346.71051 0 77900 -346.71051 -346.71051 -0.18314701 -0.15922596 -0.25792807 -0.13228698 -346.71051 0 78000 -346.71051 -346.71051 -0.032772911 0.015825976 -0.059046375 -0.055098335 -346.71051 0 78100 -346.71051 -346.71051 0.0020622021 0.00048020925 -0.0027889255 0.0084953227 -346.71051 0 78200 -346.71051 -346.71051 -0.00030072284 -0.00065138461 -0.00032444809 7.3664196e-05 -346.71051 0 78300 -346.71051 -346.71051 -2.6172102e-05 -3.100629e-05 -1.6353769e-05 -3.1156248e-05 -346.71051 0 78399 -346.71051 -346.71051 1.322363e-09 1.8574805e-09 6.817682e-09 -4.7080734e-09 -346.71051 0 Loop time of 6.81148 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 = -346.708766607 -346.710506067 -346.710506067 Force two-norm initial, final = 0.755211 2.03548e-11 Force max component initial, final = 0.702824 8.36954e-12 Final line search alpha, max atom move = 1 8.36954e-12 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2426 | 6.2426 | 6.2426 | 0.0 | 91.65 Neigh | 0.16464 | 0.16464 | 0.16464 | 0.0 | 2.42 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 1.54 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.01 Modify | 0.0022309 | 0.0022309 | 0.0022309 | 0.0 | 0.03 Other | | 0.2966 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 97 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78399 -346.80542 -346.80542 -172.1546 208.53415 28.869384 -753.86735 -346.80542 0 78400 -346.80564 -346.80564 94.354975 139.68712 83.361473 60.016337 -346.80564 0 78500 -346.80845 -346.80845 -29.179728 -3.0362752 -83.338342 -1.1645676 -346.80845 0 78600 -346.80848 -346.80848 -0.43683012 1.2373592 -2.0691503 -0.47869925 -346.80848 0 78700 -346.80848 -346.80848 -0.36240741 0.18019437 -0.51279325 -0.75462335 -346.80848 0 78800 -346.80848 -346.80848 0.15736637 0.084351559 0.23460569 0.15314186 -346.80848 0 78900 -346.80848 -346.80848 -0.034107743 -0.0610497 0.059167705 -0.10044123 -346.80848 0 79000 -346.80848 -346.80848 0.00018899341 0.00022375843 0.00031440282 2.8818968e-05 -346.80848 0 79100 -346.80848 -346.80848 1.4998601e-05 -6.6138111e-06 -2.0430988e-05 7.2040601e-05 -346.80848 0 79200 -346.80848 -346.80848 -1.899538e-08 -2.0139524e-08 -7.9188107e-09 -2.8927806e-08 -346.80848 0 79300 -346.80848 -346.80848 1.3348237e-09 6.408048e-09 9.1557609e-10 -3.3191531e-09 -346.80848 0 79319 -346.80848 -346.80848 -1.6312406e-09 -2.8621607e-09 2.0189248e-09 -4.050486e-09 -346.80848 0 Loop time of 5.50381 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.805424953 -346.808481487 -346.808481487 Force two-norm initial, final = 0.992239 6.86115e-12 Force max component initial, final = 0.925425 4.97249e-12 Final line search alpha, max atom move = 1 4.97249e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0423 | 5.0423 | 5.0423 | 0.0 | 91.61 Neigh | 0.13971 | 0.13971 | 0.13971 | 0.0 | 2.54 Comm | 0.084769 | 0.084769 | 0.084769 | 0.0 | 1.54 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.03 Other | | 0.2348 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 79319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79319 -346.92551 -346.92551 -210.74079 247.65276 40.221607 -920.09675 -346.92551 0 79400 -346.93007 -346.93007 -9.4493923 -8.4960873 -94.521944 74.669855 -346.93007 0 79500 -346.93015 -346.93015 1.9620289 -2.7518792 -0.36056242 8.9985283 -346.93015 0 79600 -346.93015 -346.93015 0.3955401 0.56095404 0.62311234 0.0025539299 -346.93015 0 79700 -346.93015 -346.93015 -0.12307818 -0.037326413 -0.23270847 -0.099199674 -346.93015 0 79800 -346.93015 -346.93015 -0.19336703 -0.1687862 -0.35414389 -0.057171011 -346.93015 0 79900 -346.93015 -346.93015 -0.022428906 -0.032069002 -0.040477789 0.0052600721 -346.93015 0 79954 -346.93015 -346.93015 0.0027027535 0.011512193 -0.0036507258 0.00024679336 -346.93015 0 Loop time of 3.88378 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.925512688 -346.930148935 -346.930148935 Force two-norm initial, final = 1.20922 1.53896e-05 Force max component initial, final = 1.12921 1.41226e-05 Final line search alpha, max atom move = 1 1.41226e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4889 | 3.4889 | 3.4889 | 0.0 | 89.83 Neigh | 0.16842 | 0.16842 | 0.16842 | 0.0 | 4.34 Comm | 0.063166 | 0.063166 | 0.063166 | 0.0 | 1.63 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.03 Other | | 0.1618 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 79954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79954 -347.06747 -347.06747 -244.88137 274.33883 56.915522 -1065.8984 -347.06747 0 80000 -347.07356 -347.07356 9.6785928 84.867518 -50.106815 -5.7249252 -347.07356 0 80100 -347.07383 -347.07383 -4.4422609 -3.8780203 -3.8174767 -5.6312857 -347.07383 0 80200 -347.07383 -347.07383 -0.18093339 -0.34189488 0.40649755 -0.60740282 -347.07383 0 80300 -347.07383 -347.07383 -0.33277117 -0.28814457 0.1335727 -0.84374164 -347.07383 0 80400 -347.07383 -347.07383 0.006285793 0.0036178028 0.064067822 -0.048828246 -347.07383 0 80500 -347.07383 -347.07383 0.015701429 0.027049034 -0.038754762 0.058810014 -347.07383 0 80600 -347.07383 -347.07383 -0.0029268868 -0.0011799068 0.010590645 -0.018191399 -347.07383 0 80668 -347.07383 -347.07383 -5.1750438e-05 0.00052304823 -0.00078856461 0.00011026506 -347.07383 0 Loop time of 4.31763 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.067470303 -347.073831934 -347.073831934 Force two-norm initial, final = 1.39789 1.19884e-06 Force max component initial, final = 1.30776 9.67236e-07 Final line search alpha, max atom move = 1 9.67236e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9133 | 3.9133 | 3.9133 | 0.0 | 90.64 Neigh | 0.15374 | 0.15374 | 0.15374 | 0.0 | 3.56 Comm | 0.069238 | 0.069238 | 0.069238 | 0.0 | 1.60 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.03 Other | | 0.1796 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 80668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80668 -347.22884 -347.22884 -273.49509 286.56197 78.113634 -1185.1609 -347.22884 0 80700 -347.23628 -347.23628 22.201165 -86.636827 34.946646 118.29368 -347.23628 0 80800 -347.23688 -347.23688 -4.8505018 -3.0515093 0.50631063 -12.006307 -347.23688 0 80900 -347.2369 -347.2369 0.75179704 1.7145253 0.72576894 -0.18490307 -347.2369 0 81000 -347.2369 -347.2369 0.050994373 -1.9140772 1.7044592 0.36260105 -347.2369 0 81100 -347.2369 -347.2369 -0.072393535 -0.093152562 0.029083382 -0.15311142 -347.2369 0 81200 -347.2369 -347.2369 0.039105847 0.012103327 0.049133642 0.056080572 -347.2369 0 81296 -347.2369 -347.2369 -0.00041005303 -0.001656422 -0.00063112208 0.0010573849 -347.2369 0 Loop time of 3.89499 on 1 procs for 628 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.228841255 -347.23690407 -347.23690407 Force two-norm initial, final = 1.55043 4.42454e-06 Force max component initial, final = 1.45359 2.03046e-06 Final line search alpha, max atom move = 1 2.03046e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4574 | 3.4574 | 3.4574 | 0.0 | 88.76 Neigh | 0.20592 | 0.20592 | 0.20592 | 0.0 | 5.29 Comm | 0.077224 | 0.077224 | 0.077224 | 0.0 | 1.98 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.03 Other | | 0.153 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81296 -347.40587 -347.40587 -294.69736 280.22383 105.59307 -1269.909 -347.40587 0 81300 -347.41171 -347.41171 562.47199 338.01488 1045.6242 303.7769 -347.41171 0 81400 -347.41536 -347.41536 -2.5241642 -7.2213299 3.6282974 -3.9794602 -347.41536 0 81500 -347.41538 -347.41538 -4.5326221 -3.0474821 -4.8105483 -5.7398361 -347.41538 0 81600 -347.41538 -347.41538 0.27666929 1.2507994 -1.7112011 1.2904096 -347.41538 0 81700 -347.41538 -347.41538 -1.2039385 -0.6025864 -2.1117227 -0.89750628 -347.41538 0 81800 -347.41538 -347.41538 -0.14395333 -0.18125367 -0.061777569 -0.18882874 -347.41538 0 81900 -347.41538 -347.41538 -0.092507179 -0.077745694 -0.065585682 -0.13419016 -347.41538 0 82000 -347.41538 -347.41538 6.0437414e-05 -0.010750196 0.0089872501 0.0019442587 -347.41538 0 82070 -347.41538 -347.41538 0.0031146009 0.002855321 0.0032749051 0.0032135767 -347.41538 0 Loop time of 4.61496 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.405871302 -347.415379424 -347.415379424 Force two-norm initial, final = 1.65661 7.08946e-06 Force max component initial, final = 1.55696 4.01382e-06 Final line search alpha, max atom move = 1 4.01382e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2232 | 4.2232 | 4.2232 | 0.0 | 91.51 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 2.79 Comm | 0.072213 | 0.072213 | 0.072213 | 0.0 | 1.56 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.03 Other | | 0.1891 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 82070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82070 -347.59311 -347.59311 -305.95191 252.04028 139.47696 -1309.373 -347.59311 0 82100 -347.60223 -347.60223 -4.171908 -67.763871 96.473469 -41.225322 -347.60223 0 82200 -347.60342 -347.60342 -21.60175 5.9719693 -55.368168 -15.40905 -347.60342 0 82300 -347.60354 -347.60354 1.4690163 1.9277887 2.7089451 -0.22968477 -347.60354 0 82400 -347.60354 -347.60354 2.9052988 6.0125699 -1.0660274 3.7693539 -347.60354 0 82500 -347.60354 -347.60354 0.54285998 0.07715211 0.86401612 0.68741172 -347.60354 0 82600 -347.60354 -347.60354 0.10896004 0.2083695 0.026132148 0.092378484 -347.60354 0 82700 -347.60354 -347.60354 0.011488357 0.024553784 0.066883792 -0.056972507 -347.60354 0 82800 -347.60354 -347.60354 -0.01485817 0.08063053 0.0021405233 -0.12734556 -347.60354 0 82900 -347.60354 -347.60354 -0.011355389 -0.018746512 -0.0068010724 -0.0085185814 -347.60354 0 83000 -347.60354 -347.60354 0.0012751057 0.0018208775 -0.0011014185 0.0031058581 -347.60354 0 83100 -347.60354 -347.60354 0.00019555918 0.0003101883 0.00021187197 6.4617262e-05 -347.60354 0 83200 -347.60354 -347.60354 -4.0083659e-07 -3.5209109e-07 -1.268035e-07 -7.2361517e-07 -347.60354 0 83270 -347.60354 -347.60354 -4.8685053e-09 -8.4026114e-09 1.9074823e-09 -8.1103867e-09 -347.60354 0 Loop time of 7.30145 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.593112436 -347.603541854 -347.603541854 Force two-norm initial, final = 1.7035 1.7393e-11 Force max component initial, final = 1.60472 1.02917e-11 Final line search alpha, max atom move = 1 1.02917e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6055 | 6.6055 | 6.6055 | 0.0 | 90.47 Neigh | 0.25937 | 0.25937 | 0.25937 | 0.0 | 3.55 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 1.74 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Modify | 0.0023446 | 0.0023446 | 0.0023446 | 0.0 | 0.03 Other | | 0.3066 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83270 -347.78315 -347.78315 -305.59276 198.73881 181.19983 -1296.7169 -347.78315 0 83300 -347.79214 -347.79214 159.18327 298.50102 133.50404 45.544754 -347.79214 0 83400 -347.79364 -347.79364 -1.8652224 -7.2436383 1.5675918 0.080379283 -347.79364 0 83500 -347.79367 -347.79367 1.5144401 -1.8414234 2.9627054 3.4220384 -347.79367 0 83600 -347.79368 -347.79368 -0.96201942 -1.0409368 -1.6812746 -0.16384688 -347.79368 0 83700 -347.79368 -347.79368 -0.0067751088 -1.8069176 0.81348807 0.97310421 -347.79368 0 83800 -347.79368 -347.79368 0.11025948 -0.21208002 0.28855648 0.25430198 -347.79368 0 83900 -347.79368 -347.79368 -0.17834189 -0.1054723 -0.2467692 -0.18278416 -347.79368 0 84000 -347.79368 -347.79368 0.096802228 0.037396003 0.020102923 0.23290776 -347.79368 0 84100 -347.79368 -347.79368 0.011373692 -0.0084679701 -0.010762838 0.053351885 -347.79368 0 84200 -347.79368 -347.79368 -0.0079625986 -0.006404334 -0.031058792 0.01357533 -347.79368 0 84300 -347.79368 -347.79368 -7.3890139e-05 -5.3187835e-05 0.00019775203 -0.00036623461 -347.79368 0 84400 -347.79368 -347.79368 -1.4017724e-09 -1.352105e-08 1.3407203e-09 7.9750121e-09 -347.79368 0 84428 -347.79368 -347.79368 -9.7674162e-08 -9.1924725e-08 -1.2113526e-08 -1.8898423e-07 -347.79368 0 Loop time of 6.95668 on 1 procs for 1158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.783154394 -347.793676815 -347.793676815 Force two-norm initial, final = 1.68386 2.62322e-10 Force max component initial, final = 1.58858 2.31568e-10 Final line search alpha, max atom move = 1 2.31568e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3084 | 6.3084 | 6.3084 | 0.0 | 90.68 Neigh | 0.23812 | 0.23812 | 0.23812 | 0.0 | 3.42 Comm | 0.11456 | 0.11456 | 0.11456 | 0.0 | 1.65 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.01 Modify | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 0.03 Other | | 0.2927 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 84428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84428 -347.9665 -347.9665 -292.18765 117.97831 230.28736 -1224.8286 -347.9665 0 84500 -347.97565 -347.97565 38.425648 34.135271 70.200966 10.940707 -347.97565 0 84600 -347.97608 -347.97608 -8.9048821 19.060264 -64.74298 18.96807 -347.97608 0 84700 -347.97612 -347.97612 0.59110275 0.23493591 0.53384935 1.004523 -347.97612 0 84800 -347.97613 -347.97613 -0.032679229 -0.1187922 -0.052211774 0.072966285 -347.97613 0 84900 -347.97613 -347.97613 1.4516996 0.99645123 1.7343025 1.624345 -347.97613 0 85000 -347.97613 -347.97613 0.11673827 0.18011249 0.28782486 -0.11772253 -347.97613 0 85100 -347.97613 -347.97613 0.066022876 -0.051402771 -0.0084152434 0.25788664 -347.97613 0 85200 -347.97613 -347.97613 0.0086837391 0.077229002 0.12807118 -0.17924897 -347.97613 0 85300 -347.97613 -347.97613 -0.025444943 -0.087742008 -0.042610202 0.054017379 -347.97613 0 85400 -347.97613 -347.97613 0.01963028 -0.000530089 0.0084280498 0.05099288 -347.97613 0 85500 -347.97613 -347.97613 0.00052188906 -0.00090326531 0.0013801592 0.0010887733 -347.97613 0 85501 -347.97613 -347.97613 0.00011692823 0.00081279138 0.00011775727 -0.00057976395 -347.97613 0 Loop time of 6.63835 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.966497762 -347.976125812 -347.976125812 Force two-norm initial, final = 1.59233 2.07372e-06 Force max component initial, final = 1.49994 9.94854e-07 Final line search alpha, max atom move = 1 9.94854e-07 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.882 | 5.882 | 5.882 | 0.0 | 88.61 Neigh | 0.35286 | 0.35286 | 0.35286 | 0.0 | 5.32 Comm | 0.13214 | 0.13214 | 0.13214 | 0.0 | 1.99 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.01 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.03 Other | | 0.2687 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 210 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 : 85501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85501 -348.13222 -348.13222 -259.17116 14.909504 287.29096 -1079.7139 -348.13222 0 85600 -348.13988 -348.13988 23.559621 31.243357 22.52172 16.913786 -348.13988 0 85700 -348.13995 -348.13995 2.6869138 1.3796558 7.543639 -0.86255326 -348.13995 0 85800 -348.13995 -348.13995 -0.19724345 -1.6765626 -0.042489973 1.1273222 -348.13995 0 85900 -348.13995 -348.13995 0.12663827 0.1208665 0.1385892 0.12045911 -348.13995 0 86000 -348.13995 -348.13995 -0.31502274 -0.410698 -0.040830873 -0.49353933 -348.13995 0 86100 -348.13995 -348.13995 -0.046176887 -0.1705325 -0.079958571 0.11196041 -348.13995 0 86200 -348.13995 -348.13995 -0.11695309 -0.031288035 -0.0076536374 -0.31191759 -348.13995 0 86250 -348.13995 -348.13995 -0.015275799 -0.031042658 0.024452481 -0.03923722 -348.13995 0 Loop time of 4.60134 on 1 procs for 749 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.132215358 -348.139949984 -348.139949984 Force two-norm initial, final = 1.42124 7.35291e-05 Force max component initial, final = 1.32178 4.80453e-05 Final line search alpha, max atom move = 1 4.80453e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1565 | 4.1565 | 4.1565 | 0.0 | 90.33 Neigh | 0.1705 | 0.1705 | 0.1705 | 0.0 | 3.71 Comm | 0.074572 | 0.074572 | 0.074572 | 0.0 | 1.62 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.03 Other | | 0.198 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 86250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86250 -348.26917 -348.26917 -210.61934 -105.62335 346.68558 -872.92026 -348.26917 0 86300 -348.27422 -348.27422 -5.457961 -31.104508 -75.561581 90.292206 -348.27422 0 86400 -348.2744 -348.2744 -2.4841598 -2.8559412 -0.23346161 -4.3630767 -348.2744 0 86500 -348.2744 -348.2744 0.63977995 -0.76926623 5.9075047 -3.2188986 -348.2744 0 86600 -348.2744 -348.2744 -0.65135982 -1.0080889 -1.6122566 0.66626603 -348.2744 0 86700 -348.2744 -348.2744 0.0033985965 0.19738451 -0.21783691 0.030648194 -348.2744 0 86800 -348.2744 -348.2744 -0.18814758 -0.2211008 0.17619904 -0.519541 -348.2744 0 86900 -348.2744 -348.2744 -0.08001791 -0.18037784 0.096768626 -0.15644452 -348.2744 0 86987 -348.2744 -348.2744 0.0024885659 0.0023366398 0.003000625 0.0021284328 -348.2744 0 Loop time of 4.43615 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.26916714 -348.274404412 -348.274404412 Force two-norm initial, final = 1.19947 1.31252e-05 Force max component initial, final = 1.06832 3.67069e-06 Final line search alpha, max atom move = 1 3.67069e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.002 | 4.002 | 4.002 | 0.0 | 90.21 Neigh | 0.16381 | 0.16381 | 0.16381 | 0.0 | 3.69 Comm | 0.077471 | 0.077471 | 0.077471 | 0.0 | 1.75 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.03 Other | | 0.1911 | | | 4.31 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: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 105 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 : 86987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86987 -348.36834 -348.36834 -150.42524 -231.7051 402.45338 -622.02401 -348.36834 0 87000 -348.37056 -348.37056 -15.976677 -43.93688 36.225145 -40.218297 -348.37056 0 87100 -348.37111 -348.37111 3.5443705 -10.763121 -2.1433399 23.539572 -348.37111 0 87200 -348.37112 -348.37112 -1.2958828 -2.5046992 -1.7904857 0.40753641 -348.37112 0 87300 -348.37112 -348.37112 0.43386128 1.8929369 0.60300755 -1.1943606 -348.37112 0 87400 -348.37112 -348.37112 -0.19906002 -0.18839213 -0.15271629 -0.25607164 -348.37112 0 87500 -348.37112 -348.37112 0.0078988314 0.016880062 0.011713082 -0.0048966494 -348.37112 0 87600 -348.37112 -348.37112 0.0052895819 0.0027867525 0.0054274079 0.0076545852 -348.37112 0 87670 -348.37112 -348.37112 -0.001936414 -0.0027055519 -0.00070712661 -0.0023965634 -348.37112 0 Loop time of 4.10568 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.36833586 -348.371122035 -348.371122035 Force two-norm initial, final = 0.977266 6.07305e-06 Force max component initial, final = 0.761084 3.31031e-06 Final line search alpha, max atom move = 1 3.31031e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7126 | 3.7126 | 3.7126 | 0.0 | 90.43 Neigh | 0.15396 | 0.15396 | 0.15396 | 0.0 | 3.75 Comm | 0.06699 | 0.06699 | 0.06699 | 0.0 | 1.63 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.03 Other | | 0.1704 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87670 -348.42517 -348.42517 -85.58718 -348.21943 445.60668 -354.14879 -348.42517 0 87700 -348.42614 -348.42614 -17.610443 -2.0814529 -47.767706 -2.9821715 -348.42614 0 87800 -348.42621 -348.42621 -1.5961117 2.5587117 -3.4290451 -3.9180018 -348.42621 0 87900 -348.42621 -348.42621 -0.75040554 0.74400777 -0.44391837 -2.551306 -348.42621 0 88000 -348.42621 -348.42621 0.20519416 0.34827898 0.10376486 0.16353864 -348.42621 0 88051 -348.42621 -348.42621 0.021891319 -0.025726294 -0.0074914265 0.098891679 -348.42621 0 Loop time of 2.37417 on 1 procs for 381 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.425167351 -348.426213447 -348.426213447 Force two-norm initial, final = 0.82721 0.000171581 Force max component initial, final = 0.545143 0.000120992 Final line search alpha, max atom move = 1 0.000120992 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0936 | 2.0936 | 2.0936 | 0.0 | 88.18 Neigh | 0.14055 | 0.14055 | 0.14055 | 0.0 | 5.92 Comm | 0.045766 | 0.045766 | 0.045766 | 0.0 | 1.93 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 Other | | 0.09336 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 88051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88051 -348.44105 -348.44105 -24.067839 -448.12249 473.85187 -97.932898 -348.44105 0 88100 -348.44133 -348.44133 -6.186213 -0.16478163 -4.8955338 -13.498324 -348.44133 0 88200 -348.44133 -348.44133 -1.0736903 -1.2390364 -1.1942449 -0.78778963 -348.44133 0 88300 -348.44133 -348.44133 -0.49956656 -0.17728735 -0.60485172 -0.71656061 -348.44133 0 88400 -348.44133 -348.44133 0.11432741 0.45204015 -0.025158398 -0.083899507 -348.44133 0 88500 -348.44133 -348.44133 -0.22001609 -0.073001777 0.032274796 -0.61932128 -348.44133 0 88600 -348.44133 -348.44133 0.03430712 0.11665984 -0.36341657 0.3496781 -348.44133 0 88700 -348.44133 -348.44133 0.12170426 0.031053995 0.15999876 0.17406002 -348.44133 0 88800 -348.44133 -348.44133 -9.0744251e-05 -8.7730067e-05 -6.4938288e-05 -0.0001195644 -348.44133 0 88900 -348.44133 -348.44133 -2.024501e-07 -3.2990204e-07 -2.9924368e-07 2.1795416e-08 -348.44133 0 89000 -348.44133 -348.44133 1.6816999e-09 -1.0587984e-08 -2.1021565e-08 3.6654649e-08 -348.44133 0 89088 -348.44133 -348.44133 2.9057428e-12 -1.9160189e-10 8.3284874e-10 -6.3252962e-10 -348.44133 0 Loop time of 5.99742 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.441046135 -348.441334295 -348.441334295 Force two-norm initial, final = 0.807937 2.37791e-12 Force max component initial, final = 0.579647 1.01841e-12 Final line search alpha, max atom move = 1 1.01841e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5827 | 5.5827 | 5.5827 | 0.0 | 93.09 Neigh | 0.069289 | 0.069289 | 0.069289 | 0.0 | 1.16 Comm | 0.088383 | 0.088383 | 0.088383 | 0.0 | 1.47 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.01 Modify | 0.0020602 | 0.0020602 | 0.0020602 | 0.0 | 0.03 Other | | 0.2545 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89088 -348.42386 -348.42386 23.581011 -1.5284486 -34.165893 106.43737 -348.42386 0 89100 -348.42393 -348.42393 -26.435369 14.376955 -70.933532 -22.749529 -348.42393 0 89200 -348.42394 -348.42394 0.17880737 3.291762 1.5880977 -4.3434375 -348.42394 0 89300 -348.42394 -348.42394 -0.55745767 -1.0065056 -1.4814359 0.81556852 -348.42394 0 89400 -348.42394 -348.42394 -1.173163 -1.028894 -0.99662679 -1.4939683 -348.42394 0 89500 -348.42394 -348.42394 0.0018117349 0.051943034 0.019402487 -0.065910316 -348.42394 0 89600 -348.42394 -348.42394 0.065230521 0.067333589 0.042708496 0.085649479 -348.42394 0 89700 -348.42394 -348.42394 0.00015564647 -0.00077223324 -0.042889343 0.044128515 -348.42394 0 89800 -348.42394 -348.42394 -0.00031932169 -0.00093545479 -0.00074811849 0.00072560823 -348.42394 0 89900 -348.42394 -348.42394 -5.9102364e-07 2.2765405e-06 -2.24009e-06 -1.8095214e-06 -348.42394 0 90000 -348.42394 -348.42394 -4.0771684e-08 -4.9195227e-08 -1.9096216e-08 -5.402361e-08 -348.42394 0 90100 -348.42394 -348.42394 -2.6852866e-11 -6.0144809e-10 8.8531581e-10 -3.6442632e-10 -348.42394 0 90138 -348.42394 -348.42394 -5.3889646e-09 -2.8107097e-09 -1.6800894e-09 -1.1676095e-08 -348.42394 0 Loop time of 6.13098 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.423855551 -348.423941252 -348.423941252 Force two-norm initial, final = 0.143057 1.5266e-11 Force max component initial, final = 0.130198 1.42822e-11 Final line search alpha, max atom move = 1 1.42822e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7397 | 5.7397 | 5.7397 | 0.0 | 93.62 Neigh | 0.028336 | 0.028336 | 0.028336 | 0.0 | 0.46 Comm | 0.090935 | 0.090935 | 0.090935 | 0.0 | 1.48 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.01 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.03 Other | | 0.2695 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 90138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90138 -348.4015 -348.4015 38.072833 -497.9028 462.46354 149.65776 -348.4015 0 90200 -348.40186 -348.40186 -0.10535863 2.0753353 -2.3077576 -0.083653609 -348.40186 0 90300 -348.40187 -348.40187 -0.26063693 1.5375707 0.14747322 -2.4669547 -348.40187 0 90400 -348.40187 -348.40187 0.42932157 0.69889774 -0.11010764 0.69917462 -348.40187 0 90500 -348.40187 -348.40187 -0.14593342 -0.27202393 0.039590857 -0.2053672 -348.40187 0 90600 -348.40187 -348.40187 -0.0018806504 0.00025058506 -0.0016494679 -0.0042430685 -348.40187 0 90700 -348.40187 -348.40187 -7.2008335e-05 1.2822849e-06 -4.4706751e-05 -0.00017260054 -348.40187 0 90762 -348.40187 -348.40187 -0.00024250498 -1.6225134e-05 -0.00058663602 -0.00012465378 -348.40187 0 Loop time of 3.65457 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.401499837 -348.401870693 -348.401870693 Force two-norm initial, final = 0.853146 7.51584e-07 Force max component initial, final = 0.609068 7.17398e-07 Final line search alpha, max atom move = 1 7.17398e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3872 | 3.3872 | 3.3872 | 0.0 | 92.68 Neigh | 0.057824 | 0.057824 | 0.057824 | 0.0 | 1.58 Comm | 0.056227 | 0.056227 | 0.056227 | 0.0 | 1.54 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.03 Other | | 0.1518 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 90762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90762 -348.35584 -348.35584 72.008025 -521.27271 442.12815 295.16864 -348.35584 0 90800 -348.35661 -348.35661 -13.13603 -7.4058292 -20.827706 -11.174553 -348.35661 0 90900 -348.35664 -348.35664 0.38556379 0.67751075 -1.2115435 1.6907241 -348.35664 0 91000 -348.35664 -348.35664 0.13866074 0.18794754 -0.32011509 0.54814977 -348.35664 0 91100 -348.35664 -348.35664 0.29904386 0.18968497 0.23097022 0.47647639 -348.35664 0 91200 -348.35664 -348.35664 -0.027690728 -0.090146458 0.0077236206 -0.00064934708 -348.35664 0 91300 -348.35664 -348.35664 0.09733717 0.063186455 0.076842157 0.1519829 -348.35664 0 91348 -348.35664 -348.35664 -0.00031584578 -0.00089798385 -0.0021731283 0.0021235748 -348.35664 0 Loop time of 3.51424 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.355842128 -348.356638301 -348.356638301 Force two-norm initial, final = 0.917598 6.56125e-06 Force max component initial, final = 0.637678 2.65778e-06 Final line search alpha, max atom move = 1 2.65778e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2166 | 3.2166 | 3.2166 | 0.0 | 91.53 Neigh | 0.07849 | 0.07849 | 0.07849 | 0.0 | 2.23 Comm | 0.054669 | 0.054669 | 0.054669 | 0.0 | 1.56 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011773 | 0.0011773 | 0.0011773 | 0.0 | 0.03 Other | | 0.1631 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 91348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91348 -348.29759 -348.29759 98.626537 -496.85492 402.84037 389.89416 -348.29759 0 91400 -348.29868 -348.29868 -8.9662249 -14.101213 3.3188339 -16.116296 -348.29868 0 91500 -348.29873 -348.29873 -3.465865 1.2838457 -4.9645803 -6.7168604 -348.29873 0 91600 -348.29873 -348.29873 0.63837793 1.2474227 1.078525 -0.41081396 -348.29873 0 91700 -348.29873 -348.29873 -0.62814414 -0.48708777 1.7140297 -3.1113743 -348.29873 0 91800 -348.29873 -348.29873 0.25605856 0.42844782 0.29988218 0.039845667 -348.29873 0 91900 -348.29873 -348.29873 -0.069103758 -0.083611113 -0.065481961 -0.058218201 -348.29873 0 92000 -348.29873 -348.29873 -0.0011963627 -0.0032537452 0.025315498 -0.02565084 -348.29873 0 92100 -348.29873 -348.29873 3.5922625e-06 -0.00014029834 -0.00029547196 0.00044654708 -348.29873 0 92200 -348.29873 -348.29873 -3.5148007e-09 -9.7290511e-09 -7.7740867e-09 6.9587357e-09 -348.29873 0 92222 -348.29873 -348.29873 5.0526921e-09 5.0159289e-09 2.4191772e-10 9.9002297e-09 -348.29873 0 Loop time of 5.26357 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.297586464 -348.298727784 -348.298727784 Force two-norm initial, final = 0.927456 2.09458e-11 Force max component initial, final = 0.60785 1.21109e-11 Final line search alpha, max atom move = 1 1.21109e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.73 | 4.73 | 4.73 | 0.0 | 89.86 Neigh | 0.22682 | 0.22682 | 0.22682 | 0.0 | 4.31 Comm | 0.086171 | 0.086171 | 0.086171 | 0.0 | 1.64 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Modify | 0.0017338 | 0.0017338 | 0.0017338 | 0.0 | 0.03 Other | | 0.2184 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92222 -348.23669 -348.23669 102.25414 -444.85796 343.75323 407.86714 -348.23669 0 92300 -348.23787 -348.23787 14.333015 19.156167 -5.7437988 29.586678 -348.23787 0 92400 -348.23787 -348.23787 -1.4109847 -0.84920523 -2.118923 -1.264826 -348.23787 0 92500 -348.23787 -348.23787 -0.022799111 -0.7481673 -0.27042403 0.950194 -348.23787 0 92600 -348.23787 -348.23787 0.31806337 0.49113699 -0.04247933 0.50553246 -348.23787 0 92700 -348.23787 -348.23787 0.0012865702 -0.0025612212 -0.1237807 0.13020163 -348.23787 0 92800 -348.23787 -348.23787 0.04082808 0.029959271 0.043910318 0.048614652 -348.23787 0 92900 -348.23787 -348.23787 -0.034759503 -0.041593388 -0.049527253 -0.013157868 -348.23787 0 93000 -348.23787 -348.23787 0.0014661396 0.014654196 0.00019582603 -0.010451603 -348.23787 0 93100 -348.23787 -348.23787 0.0049332173 0.005386106 0.0065581704 0.0028553756 -348.23787 0 93200 -348.23787 -348.23787 0.012392682 0.0036213391 0.012281646 0.02127506 -348.23787 0 93300 -348.23787 -348.23787 -0.00017599338 -0.00017813028 -0.00023311189 -0.00011673795 -348.23787 0 93400 -348.23787 -348.23787 3.4009822e-07 -1.4778878e-06 2.4529073e-06 4.5275106e-08 -348.23787 0 93495 -348.23787 -348.23787 1.5390333e-08 1.4748896e-08 2.1100827e-08 1.0321276e-08 -348.23787 0 Loop time of 7.57482 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.236685496 -348.237873758 -348.237873758 Force two-norm initial, final = 0.862839 3.43645e-11 Force max component initial, final = 0.54429 2.58144e-11 Final line search alpha, max atom move = 1 2.58144e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0304 | 7.0304 | 7.0304 | 0.0 | 92.81 Neigh | 0.083008 | 0.083008 | 0.083008 | 0.0 | 1.10 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 1.50 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.01 Modify | 0.002516 | 0.002516 | 0.002516 | 0.0 | 0.03 Other | | 0.3449 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 93495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93495 -348.1812 -348.1812 92.693904 -368.73895 276.5459 370.27476 -348.1812 0 93500 -348.18186 -348.18186 -23.442443 45.192291 -37.450585 -78.069034 -348.18186 0 93600 -348.18216 -348.18216 -4.1512329 -5.790249 -3.0417511 -3.6216986 -348.18216 0 93700 -348.18217 -348.18217 0.1922075 1.8458665 -0.3528549 -0.91638906 -348.18217 0 93800 -348.18217 -348.18217 -0.1769352 -0.719273 -0.37800708 0.56647448 -348.18217 0 93900 -348.18217 -348.18217 -0.045266122 -0.096956484 -0.10634571 0.067503834 -348.18217 0 94000 -348.18217 -348.18217 -0.050222732 -0.095170678 -0.085464879 0.02996736 -348.18217 0 94100 -348.18217 -348.18217 0.070142276 0.064047284 0.060853871 0.085525673 -348.18217 0 94193 -348.18217 -348.18217 -0.0056984609 -0.0040357202 -0.013737884 0.00067822107 -348.18217 0 Loop time of 4.18809 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181198169 -348.182165262 -348.182165262 Force two-norm initial, final = 0.736254 1.76899e-05 Force max component initial, final = 0.453083 1.68092e-05 Final line search alpha, max atom move = 1 1.68092e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7768 | 3.7768 | 3.7768 | 0.0 | 90.18 Neigh | 0.13509 | 0.13509 | 0.13509 | 0.0 | 3.23 Comm | 0.097111 | 0.097111 | 0.097111 | 0.0 | 2.32 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.03 Other | | 0.1773 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 94193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94193 -348.13707 -348.13707 76.385502 -275.90658 203.81903 301.24405 -348.13707 0 94200 -348.1375 -348.1375 25.717198 14.720382 34.772016 27.659195 -348.1375 0 94300 -348.13769 -348.13769 2.0413596 4.9102246 5.4997962 -4.2859418 -348.13769 0 94400 -348.13769 -348.13769 -0.35303464 -0.37684842 -0.68543964 0.0031841261 -348.13769 0 94500 -348.13769 -348.13769 0.61519466 0.84442337 0.77127404 0.22988657 -348.13769 0 94600 -348.13769 -348.13769 0.055804797 0.11436417 0.049310503 0.0037397189 -348.13769 0 94700 -348.13769 -348.13769 0.092139975 0.081453145 0.078493447 0.11647333 -348.13769 0 94800 -348.13769 -348.13769 0.05783311 0.035695508 0.066049427 0.071754394 -348.13769 0 94900 -348.13769 -348.13769 0.0047365904 0.0078362765 -0.025342007 0.031715502 -348.13769 0 95000 -348.13769 -348.13769 0.0038667614 -0.0063605075 0.015553962 0.0024068301 -348.13769 0 95026 -348.13769 -348.13769 0.010165988 0.017738029 -0.006328421 0.019088356 -348.13769 0 Loop time of 4.9621 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 = -348.137074079 -348.13769083 -348.13769083 Force two-norm initial, final = 0.569274 3.33123e-05 Force max component initial, final = 0.36865 2.33578e-05 Final line search alpha, max atom move = 1 2.33578e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5899 | 4.5899 | 4.5899 | 0.0 | 92.50 Neigh | 0.086479 | 0.086479 | 0.086479 | 0.0 | 1.74 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 1.50 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.01 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.03 Other | | 0.2093 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 95026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95026 -348.10835 -348.10835 49.759083 -173.80558 126.41773 196.6651 -348.10835 0 95100 -348.10861 -348.10861 1.728001 4.5669059 1.0226776 -0.40558054 -348.10861 0 95200 -348.10861 -348.10861 -0.52572986 -0.47439766 -1.0175501 -0.085241817 -348.10861 0 95300 -348.10861 -348.10861 0.0116895 0.62566621 -0.06459801 -0.5259997 -348.10861 0 95400 -348.10861 -348.10861 -0.0034208161 -0.051524475 0.033501747 0.0077602795 -348.10861 0 95500 -348.10861 -348.10861 -0.015527454 -0.071579861 0.043989706 -0.018992208 -348.10861 0 95600 -348.10861 -348.10861 0.0097120909 0.0037409154 0.018612065 0.0067832924 -348.10861 0 95700 -348.10861 -348.10861 -0.0025973227 -0.0077118939 0.0035869784 -0.0036670525 -348.10861 0 95713 -348.10861 -348.10861 0.0011695941 0.0058550754 0.0010367427 -0.0033830357 -348.10861 0 Loop time of 4.14567 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.108349889 -348.108613453 -348.108613453 Force two-norm initial, final = 0.363712 1.15174e-05 Force max component initial, final = 0.240686 7.16676e-06 Final line search alpha, max atom move = 1 7.16676e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8351 | 3.8351 | 3.8351 | 0.0 | 92.51 Neigh | 0.06942 | 0.06942 | 0.06942 | 0.0 | 1.67 Comm | 0.060462 | 0.060462 | 0.060462 | 0.0 | 1.46 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.03 Other | | 0.1791 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 95713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95713 -348.09736 -348.09736 18.370723 -66.084291 46.529934 74.666526 -348.09736 0 95800 -348.09741 -348.09741 -0.31999371 -1.0757477 2.0933485 -1.977582 -348.09741 0 95900 -348.09741 -348.09741 -0.081468838 -0.16116609 -0.18538073 0.1021403 -348.09741 0 96000 -348.09741 -348.09741 0.011178047 0.15529159 -0.050202789 -0.071554655 -348.09741 0 96100 -348.09741 -348.09741 0.051913187 0.027547715 0.053729153 0.074462695 -348.09741 0 96200 -348.09741 -348.09741 0.025502069 0.0023918259 0.020280347 0.053834034 -348.09741 0 96300 -348.09741 -348.09741 -9.8317989e-05 0.0029753198 0.0018423494 -0.0051126232 -348.09741 0 96400 -348.09741 -348.09741 -8.0538345e-05 -0.00065927971 -0.00017854549 0.00059621016 -348.09741 0 96500 -348.09741 -348.09741 1.9240989e-08 2.2877918e-07 -3.5023891e-08 -1.3603232e-07 -348.09741 0 96600 -348.09741 -348.09741 1.4029851e-08 -4.1603103e-08 2.9004138e-08 5.4688519e-08 -348.09741 0 96700 -348.09741 -348.09741 -2.2170422e-09 -2.4444732e-08 -1.4941896e-09 1.9287795e-08 -348.09741 0 96706 -348.09741 -348.09741 -2.7177837e-08 -2.7567994e-08 -2.9178735e-08 -2.4786781e-08 -348.09741 0 Loop time of 5.82265 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.097360883 -348.097406728 -348.097406728 Force two-norm initial, final = 0.138006 5.81019e-11 Force max component initial, final = 0.0913842 3.57116e-11 Final line search alpha, max atom move = 1 3.57116e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4533 | 5.4533 | 5.4533 | 0.0 | 93.66 Neigh | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.44 Comm | 0.084206 | 0.084206 | 0.084206 | 0.0 | 1.45 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.01 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.03 Other | | 0.2569 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 96706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96706 -348.10501 -348.10501 -12.259498 44.752868 -31.177835 -50.353528 -348.10501 0 96800 -348.10503 -348.10503 0.064644564 0.198095 0.58370881 -0.58787012 -348.10503 0 96900 -348.10503 -348.10503 0.19905173 -0.021125289 0.21106119 0.40721928 -348.10503 0 97000 -348.10503 -348.10503 0.14360128 0.24379819 0.1824934 0.0045122576 -348.10503 0 97100 -348.10503 -348.10503 0.044191294 0.057105146 0.021044041 0.054424695 -348.10503 0 97200 -348.10503 -348.10503 0.0055021793 0.0077380164 0.012475452 -0.0037069302 -348.10503 0 97300 -348.10503 -348.10503 -0.002732927 -0.0031891681 -0.0047787326 -0.00023088035 -348.10503 0 97400 -348.10503 -348.10503 -0.0018468384 -0.0027770273 -0.0051655488 0.0024020609 -348.10503 0 97500 -348.10503 -348.10503 1.9167323e-05 1.5099587e-05 1.229495e-05 3.0107431e-05 -348.10503 0 97600 -348.10503 -348.10503 7.5970817e-10 4.3947489e-09 4.8046585e-10 -2.5960902e-09 -348.10503 0 97626 -348.10503 -348.10503 -2.323253e-09 7.6391986e-11 -1.7143676e-08 1.0097525e-08 -348.10503 0 Loop time of 5.43421 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.105008285 -348.105033028 -348.105033028 Force two-norm initial, final = 0.0934859 3.43868e-11 Force max component initial, final = 0.0616288 2.09826e-11 Final line search alpha, max atom move = 1 2.09826e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1004 | 5.1004 | 5.1004 | 0.0 | 93.86 Neigh | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.41 Comm | 0.084199 | 0.084199 | 0.084199 | 0.0 | 1.55 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.01 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.03 Other | | 0.2251 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 97626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97626 -348.13067 -348.13067 -43.757894 150.86093 -109.76608 -172.36854 -348.13067 0 97700 -348.13087 -348.13087 -3.8790242 -7.2688752 -0.42225637 -3.9459411 -348.13087 0 97800 -348.13087 -348.13087 0.53140066 1.7477349 -0.49224933 0.33871637 -348.13087 0 97900 -348.13087 -348.13087 -0.13576854 -0.61082475 0.64968616 -0.44616703 -348.13087 0 98000 -348.13087 -348.13087 0.11054904 0.10013319 0.1422972 0.089216722 -348.13087 0 98100 -348.13087 -348.13087 0.099572299 0.08127741 -0.085176366 0.30261585 -348.13087 0 98200 -348.13087 -348.13087 0.03173137 0.076798524 0.039277774 -0.020882189 -348.13087 0 98300 -348.13087 -348.13087 0.0025129659 0.0087288377 0.013171749 -0.014361689 -348.13087 0 98307 -348.13087 -348.13087 -0.0034174448 0.012433095 0.0019622771 -0.024647706 -348.13087 0 Loop time of 4.06473 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.130669605 -348.130874224 -348.130874224 Force two-norm initial, final = 0.31712 3.66346e-05 Force max component initial, final = 0.210963 3.01675e-05 Final line search alpha, max atom move = 1 3.01675e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7489 | 3.7489 | 3.7489 | 0.0 | 92.23 Neigh | 0.057303 | 0.057303 | 0.057303 | 0.0 | 1.41 Comm | 0.063943 | 0.063943 | 0.063943 | 0.0 | 1.57 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0013406 | 0.0013406 | 0.0013406 | 0.0 | 0.03 Other | | 0.1929 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 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 : 98307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98307 -348.17226 -348.17226 -69.932145 250.58792 -183.70818 -276.67617 -348.17226 0 98400 -348.17278 -348.17278 -0.89377606 1.9963068 -4.0168101 -0.6608249 -348.17278 0 98500 -348.17278 -348.17278 -0.35915956 0.23358463 -0.76939525 -0.54166805 -348.17278 0 98600 -348.17278 -348.17278 0.022291242 -0.72671793 0.17088014 0.62271152 -348.17278 0 98700 -348.17278 -348.17278 0.067998305 0.084890975 0.27326918 -0.15416524 -348.17278 0 98800 -348.17278 -348.17278 0.0052320337 -0.051430111 -0.025284021 0.092410234 -348.17278 0 98900 -348.17278 -348.17278 0.036986301 0.11198008 0.05395232 -0.054973493 -348.17278 0 99000 -348.17278 -348.17278 -0.037014653 -0.061654728 0.044417827 -0.093807058 -348.17278 0 99100 -348.17278 -348.17278 0.00088581605 0.0074862058 0.0046835243 -0.009512282 -348.17278 0 99200 -348.17278 -348.17278 -0.011412388 -0.012498953 -0.0074235128 -0.014314697 -348.17278 0 99300 -348.17278 -348.17278 1.6607085e-05 0.0026504951 -0.0022506098 -0.00035006403 -348.17278 0 99400 -348.17278 -348.17278 -2.1209135e-07 -1.6829217e-07 -2.1578433e-07 -2.5219755e-07 -348.17278 0 99408 -348.17278 -348.17278 -2.1615329e-08 9.5247103e-08 1.3287829e-08 -1.7338092e-07 -348.17278 0 Loop time of 6.51947 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.172255262 -348.172782943 -348.172782943 Force two-norm initial, final = 0.518886 2.70248e-10 Force max component initial, final = 0.33861 2.12205e-10 Final line search alpha, max atom move = 1 2.12205e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0313 | 6.0313 | 6.0313 | 0.0 | 92.51 Neigh | 0.091554 | 0.091554 | 0.091554 | 0.0 | 1.40 Comm | 0.1022 | 0.1022 | 0.1022 | 0.0 | 1.57 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.01 Modify | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 0.03 Other | | 0.2917 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99408 -348.22605 -348.22605 -89.365323 340.72958 -255.15672 -353.66883 -348.22605 0 99500 -348.22693 -348.22693 2.7002552 4.7479698 6.1814051 -2.8286093 -348.22693 0 99600 -348.22694 -348.22694 -1.2724223 -0.26434921 -0.94785519 -2.6050625 -348.22694 0 99700 -348.22694 -348.22694 0.98669836 1.982646 1.3588374 -0.38138828 -348.22694 0 99800 -348.22694 -348.22694 -0.37701195 -0.49869987 -0.63977753 0.0074415712 -348.22694 0 99900 -348.22694 -348.22694 0.0035652814 0.0045858247 0.049253037 -0.043143018 -348.22694 0 100000 -348.22694 -348.22694 -0.011979541 -0.040855775 -0.0064564751 0.011373627 -348.22694 0 100100 -348.22694 -348.22694 -0.0011465609 -0.0014884174 -0.00029522994 -0.0016560354 -348.22694 0 100200 -348.22694 -348.22694 9.8267768e-08 2.0617473e-07 -2.1790555e-07 3.0653412e-07 -348.22694 0 100241 -348.22694 -348.22694 6.7112495e-07 4.6606639e-07 8.6338269e-07 6.8392576e-07 -348.22694 0 Loop time of 5.1491 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.226053004 -348.226942208 -348.226942208 Force two-norm initial, final = 0.689294 1.46795e-09 Force max component initial, final = 0.432807 1.05665e-09 Final line search alpha, max atom move = 1 1.05665e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5923 | 4.5923 | 4.5923 | 0.0 | 89.19 Neigh | 0.23899 | 0.23899 | 0.23899 | 0.0 | 4.64 Comm | 0.092245 | 0.092245 | 0.092245 | 0.0 | 1.79 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.01 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.03 Other | | 0.2236 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100241 -348.2865 -348.2865 -100.15571 416.54906 -320.898 -396.11819 -348.2865 0 100300 -348.2876 -348.2876 2.0373295 2.9720387 4.2027138 -1.062764 -348.2876 0 100400 -348.28763 -348.28763 4.9329697 11.196516 4.6085616 -1.0061684 -348.28763 0 100500 -348.28764 -348.28764 0.41772697 -0.4750531 -0.31846689 2.0467009 -348.28764 0 100600 -348.28764 -348.28764 -0.015555639 0.038902925 -0.11141271 0.025842864 -348.28764 0 100700 -348.28764 -348.28764 -0.026292159 -0.085122207 -0.013493444 0.019739175 -348.28764 0 100735 -348.28764 -348.28764 -0.0056093599 -0.0062778896 -0.0037955456 -0.0067546445 -348.28764 0 Loop time of 2.95707 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.286496774 -348.287635486 -348.287635486 Force two-norm initial, final = 0.818203 1.52558e-05 Force max component initial, final = 0.509716 8.26612e-06 Final line search alpha, max atom move = 1 8.26612e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6583 | 2.6583 | 2.6583 | 0.0 | 89.90 Neigh | 0.12818 | 0.12818 | 0.12818 | 0.0 | 4.33 Comm | 0.0482 | 0.0482 | 0.0482 | 0.0 | 1.63 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.03 Other | | 0.1212 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 100735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100735 -348.34604 -348.34604 -95.601726 473.73172 -377.10656 -383.43034 -348.34604 0 100800 -348.34715 -348.34715 6.1984429 -0.77504742 19.895118 -0.52474215 -348.34715 0 100900 -348.34718 -348.34718 -0.60088352 -0.29732326 -0.33538578 -1.1699415 -348.34718 0 101000 -348.34718 -348.34718 -0.13869089 0.048610381 -0.21105121 -0.25363185 -348.34718 0 101100 -348.34718 -348.34718 -0.050276038 0.031100165 -0.05489448 -0.1270338 -348.34718 0 101200 -348.34718 -348.34718 -0.016025025 -0.013507219 -0.015909901 -0.018657954 -348.34718 0 101300 -348.34718 -348.34718 0.003518551 0.0070319497 -0.007981953 0.011505656 -348.34718 0 101400 -348.34718 -348.34718 0.002279329 -0.0004562976 0.010059025 -0.0027647409 -348.34718 0 101431 -348.34718 -348.34718 -0.0015496178 -0.003676902 0.0043120698 -0.0052840211 -348.34718 0 Loop time of 4.17732 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.346038315 -348.347180173 -348.347180173 Force two-norm initial, final = 0.888067 9.89832e-06 Force max component initial, final = 0.579627 6.46576e-06 Final line search alpha, max atom move = 1 6.46576e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8044 | 3.8044 | 3.8044 | 0.0 | 91.07 Neigh | 0.1132 | 0.1132 | 0.1132 | 0.0 | 2.71 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 1.59 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 0.03 Other | | 0.1916 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 101431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101431 -348.39523 -348.39523 -76.375478 502.8312 -422.10729 -309.85035 -348.39523 0 101500 -348.39608 -348.39608 -5.1220195 -6.4572328 -5.3797522 -3.5290735 -348.39608 0 101600 -348.39609 -348.39609 0.27126773 0.20971248 -0.14806479 0.75215551 -348.39609 0 101700 -348.39609 -348.39609 -0.14274779 0.12042735 -0.44607711 -0.10259359 -348.39609 0 101800 -348.39609 -348.39609 -0.023282899 0.053133558 -0.16713717 0.044154921 -348.39609 0 101900 -348.39609 -348.39609 -0.073137946 -0.051284024 -0.097465164 -0.070664651 -348.39609 0 102000 -348.39609 -348.39609 0.026644883 0.0056662245 0.033900725 0.0403677 -348.39609 0 102100 -348.39609 -348.39609 -0.044849117 -0.022635737 -0.058922579 -0.052989035 -348.39609 0 102200 -348.39609 -348.39609 -0.0027815409 0.010116156 0.0042548008 -0.02271558 -348.39609 0 102247 -348.39609 -348.39609 -0.0027021122 -0.0045098479 -0.005516972 0.0019204832 -348.39609 0 Loop time of 4.8844 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.395225803 -348.396087875 -348.396087875 Force two-norm initial, final = 0.895686 1.20272e-05 Force max component initial, final = 0.615171 6.75102e-06 Final line search alpha, max atom move = 1 6.75102e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4905 | 4.4905 | 4.4905 | 0.0 | 91.94 Neigh | 0.09662 | 0.09662 | 0.09662 | 0.0 | 1.98 Comm | 0.072912 | 0.072912 | 0.072912 | 0.0 | 1.49 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.01 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.03 Other | | 0.2224 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 102247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102247 -348.4234 -348.4234 -44.513675 498.01813 -451.78498 -179.77418 -348.4234 0 102300 -348.42382 -348.42382 3.2558171 13.043527 -4.6164465 1.3403712 -348.42382 0 102400 -348.42384 -348.42384 1.1020537 -2.1922709 4.8995512 0.59888081 -348.42384 0 102500 -348.42384 -348.42384 0.17616446 0.51153526 -0.24502195 0.26198007 -348.42384 0 102600 -348.42384 -348.42384 0.046045857 0.82820057 -0.48203143 -0.20803156 -348.42384 0 102700 -348.42384 -348.42384 -0.018455184 -0.016124391 -0.021474585 -0.017766577 -348.42384 0 102800 -348.42384 -348.42384 0.0030427964 0.0037789308 0.0049911189 0.0003583394 -348.42384 0 102900 -348.42384 -348.42384 -0.00019096664 -0.00042709639 -0.00018999941 4.4195893e-05 -348.42384 0 102962 -348.42384 -348.42384 -3.1729005e-06 -4.1093776e-05 3.9886697e-06 2.7586405e-05 -348.42384 0 Loop time of 4.2664 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 = -348.423400407 -348.423840438 -348.423840438 Force two-norm initial, final = 0.854192 1.13285e-07 Force max component initial, final = 0.609236 5.02498e-08 Final line search alpha, max atom move = 1 5.02498e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.898 | 3.898 | 3.898 | 0.0 | 91.37 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 2.75 Comm | 0.065571 | 0.065571 | 0.065571 | 0.0 | 1.54 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.01 Modify | 0.005486 | 0.005486 | 0.005486 | 0.0 | 0.13 Other | | 0.1795 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 102962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102962 -348.42014 -348.42014 6.2465063 457.02651 -461.8201 23.533106 -348.42014 0 103000 -348.42036 -348.42036 -0.73375472 -2.2506845 -1.0358635 1.0852838 -348.42036 0 103100 -348.42036 -348.42036 -2.3545039 -3.2561184 -1.7460389 -2.0613544 -348.42036 0 103200 -348.42036 -348.42036 0.17444968 0.18252504 0.91191173 -0.57108772 -348.42036 0 103300 -348.42036 -348.42036 -0.069905118 0.80721665 -1.3528772 0.33594517 -348.42036 0 103400 -348.42036 -348.42036 -0.02534979 0.010684941 -0.028784215 -0.057950095 -348.42036 0 103445 -348.42036 -348.42036 0.0035657361 0.0084624682 -0.022694909 0.024929649 -348.42036 0 Loop time of 2.83429 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.420135088 -348.420359669 -348.420359669 Force two-norm initial, final = 0.795742 4.36131e-05 Force max component initial, final = 0.564929 3.04954e-05 Final line search alpha, max atom move = 1 3.04954e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6435 | 2.6435 | 2.6435 | 0.0 | 93.27 Neigh | 0.025961 | 0.025961 | 0.025961 | 0.0 | 0.92 Comm | 0.041698 | 0.041698 | 0.041698 | 0.0 | 1.47 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.03 Other | | 0.122 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 103445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103445 -348.37738 -348.37738 69.779517 378.73263 -451.23133 281.83724 -348.37738 0 103500 -348.37808 -348.37808 3.2263641 39.08928 -14.59298 -14.817208 -348.37808 0 103600 -348.37809 -348.37809 -1.4288213 -1.6843608 -0.75022611 -1.8518772 -348.37809 0 103700 -348.3781 -348.3781 0.52676822 3.7575781 -0.46136294 -1.7159105 -348.3781 0 103800 -348.3781 -348.3781 0.078731704 0.03972603 0.098608139 0.097860942 -348.3781 0 103900 -348.3781 -348.3781 -0.022163661 -0.091615685 0.046943426 -0.021818725 -348.3781 0 103994 -348.3781 -348.3781 -0.0032665673 -0.0033655054 -0.0060533821 -0.00038081445 -348.3781 0 Loop time of 3.19615 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.377383221 -348.378096362 -348.378096362 Force two-norm initial, final = 0.806063 1.18577e-05 Force max component initial, final = 0.551979 7.40788e-06 Final line search alpha, max atom move = 1 7.40788e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9565 | 2.9565 | 2.9565 | 0.0 | 92.50 Neigh | 0.051977 | 0.051977 | 0.051977 | 0.0 | 1.63 Comm | 0.052852 | 0.052852 | 0.052852 | 0.0 | 1.65 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.03 Other | | 0.1335 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103994 -348.29181 -348.29181 139.07672 270.17167 -419.67902 566.73751 -348.29181 0 104000 -348.29331 -348.29331 12.158938 13.039555 28.018789 -4.5815299 -348.29331 0 104100 -348.29403 -348.29403 12.183712 28.488626 7.2424407 0.82006817 -348.29403 0 104200 -348.29404 -348.29404 -0.1438821 -0.66537209 1.6291179 -1.3953921 -348.29404 0 104300 -348.29404 -348.29404 1.3732464 1.8889118 1.1734069 1.0574206 -348.29404 0 104400 -348.29404 -348.29404 -0.016952157 -0.0057566991 -0.069400296 0.024300525 -348.29404 0 104500 -348.29404 -348.29404 -0.025572621 -0.022047445 -0.026052797 -0.028617621 -348.29404 0 104600 -348.29404 -348.29404 0.00070292181 0.003905431 0.002651686 -0.0044483516 -348.29404 0 104700 -348.29404 -348.29404 0.0013099295 0.0012139427 0.0012613682 0.0014544776 -348.29404 0 104800 -348.29404 -348.29404 2.3189364e-07 1.0216919e-06 -4.0302646e-07 7.7015497e-08 -348.29404 0 104900 -348.29404 -348.29404 9.2986507e-09 3.1926724e-09 1.4163397e-08 1.0539883e-08 -348.29404 0 104955 -348.29404 -348.29404 1.5652372e-09 -1.8782104e-10 2.5463957e-09 2.337137e-09 -348.29404 0 Loop time of 5.72209 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.291814336 -348.294042406 -348.294042406 Force two-norm initial, final = 0.947671 7.81332e-12 Force max component initial, final = 0.693323 3.11646e-12 Final line search alpha, max atom move = 1 3.11646e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.255 | 5.255 | 5.255 | 0.0 | 91.84 Neigh | 0.13889 | 0.13889 | 0.13889 | 0.0 | 2.43 Comm | 0.087897 | 0.087897 | 0.087897 | 0.0 | 1.54 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.03 Other | | 0.238 | | | 4.16 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: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 104955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104955 -348.16605 -348.16605 208.43149 142.24185 -372.4845 855.53713 -348.16605 0 105000 -348.17049 -348.17049 -6.2524824 -17.384581 6.0452074 -7.4180737 -348.17049 0 105100 -348.17069 -348.17069 2.5514022 2.8613462 2.267608 2.5252523 -348.17069 0 105200 -348.1707 -348.1707 -1.0254036 -1.1982462 -0.41190899 -1.4660557 -348.1707 0 105300 -348.1707 -348.1707 -0.98292857 0.33585046 -1.8689455 -1.4156907 -348.1707 0 105400 -348.1707 -348.1707 -0.10200371 -0.1784652 -0.2905698 0.16302388 -348.1707 0 105500 -348.1707 -348.1707 -0.11056974 -0.067736104 -0.14893114 -0.11504196 -348.1707 0 105600 -348.1707 -348.1707 -0.048296276 0.0055672521 0.0086717046 -0.15912778 -348.1707 0 105700 -348.1707 -348.1707 -0.045017953 -0.026762108 -0.028573486 -0.079718266 -348.1707 0 105800 -348.1707 -348.1707 -0.012724551 -0.0058570065 -0.0046168989 -0.027699748 -348.1707 0 105900 -348.1707 -348.1707 0.020567714 0.016768569 0.012302599 0.032631975 -348.1707 0 106000 -348.1707 -348.1707 -7.7990056e-05 0.00020168961 0.00012121777 -0.00055687755 -348.1707 0 106100 -348.1707 -348.1707 -1.0656835e-07 2.9925597e-07 -1.6062291e-07 -4.5833812e-07 -348.1707 0 106198 -348.1707 -348.1707 -8.0293035e-09 -2.8585051e-09 -1.6985047e-09 -1.9530901e-08 -348.1707 0 Loop time of 7.63403 on 1 procs for 1243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.166048031 -348.170698666 -348.170698666 Force two-norm initial, final = 1.19654 2.51904e-11 Force max component initial, final = 1.04677 2.38922e-11 Final line search alpha, max atom move = 1 2.38922e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.992 | 6.992 | 6.992 | 0.0 | 91.59 Neigh | 0.18612 | 0.18612 | 0.18612 | 0.0 | 2.44 Comm | 0.11534 | 0.11534 | 0.11534 | 0.0 | 1.51 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.01 Modify | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.03 Other | | 0.3376 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 106198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106198 -348.00804 -348.00804 267.44702 11.249047 -316.42672 1107.5187 -348.00804 0 106200 -348.00862 -348.00862 147.92718 212.96358 269.82997 -39.01201 -348.00862 0 106300 -348.01537 -348.01537 -15.670558 20.609558 -52.334851 -15.286382 -348.01537 0 106400 -348.01543 -348.01543 -0.21220394 0.89442293 0.39020709 -1.9212418 -348.01543 0 106500 -348.01543 -348.01543 -0.78441873 -0.78160882 -0.62440261 -0.94724477 -348.01543 0 106600 -348.01543 -348.01543 -0.10561652 0.26089821 -0.36979866 -0.20794911 -348.01543 0 106700 -348.01543 -348.01543 0.021020361 -0.026157278 0.31446206 -0.2252437 -348.01543 0 106800 -348.01543 -348.01543 -0.056408092 0.12023942 -0.14837738 -0.14108631 -348.01543 0 106900 -348.01543 -348.01543 0.018374504 0.024057354 0.016288285 0.014777873 -348.01543 0 107000 -348.01543 -348.01543 -0.032667497 -0.01342824 0.011024033 -0.095598283 -348.01543 0 107100 -348.01543 -348.01543 -0.042117026 -0.0091381 -0.020818964 -0.096394014 -348.01543 0 107200 -348.01543 -348.01543 -0.026515895 -0.026000117 -0.020993092 -0.032554477 -348.01543 0 107300 -348.01543 -348.01543 0.0029044593 0.012865869 -0.00036675708 -0.003785734 -348.01543 0 107400 -348.01543 -348.01543 -0.00013967891 0.00077962386 -0.00073766809 -0.00046099251 -348.01543 0 107500 -348.01543 -348.01543 0.0047113384 0.0063001141 0.0061684437 0.0016654575 -348.01543 0 107600 -348.01543 -348.01543 -3.1977062e-05 -3.4999972e-05 -4.9576341e-05 -1.1354873e-05 -348.01543 0 107700 -348.01543 -348.01543 -1.5876572e-07 -1.2964517e-07 -1.8585055e-07 -1.6080144e-07 -348.01543 0 107800 -348.01543 -348.01543 -1.278658e-08 -7.973391e-09 4.0908022e-09 -3.4477153e-08 -348.01543 0 107839 -348.01543 -348.01543 4.0708424e-10 4.6694544e-10 -4.2127753e-09 4.9670826e-09 -348.01543 0 Loop time of 9.87149 on 1 procs for 1641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.008037765 -348.015431846 -348.015431846 Force two-norm initial, final = 1.46524 9.46682e-12 Force max component initial, final = 1.35536 6.0773e-12 Final line search alpha, max atom move = 1 6.0773e-12 Iterations, force evaluations = 1641 3282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1164 | 9.1164 | 9.1164 | 0.0 | 92.35 Neigh | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.70 Comm | 0.16285 | 0.16285 | 0.16285 | 0.0 | 1.65 Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Modify | 0.0032125 | 0.0032125 | 0.0032125 | 0.0 | 0.03 Other | | 0.4202 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 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 : 107839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107839 -347.82888 -347.82888 308.86526 -107.94759 -258.50481 1293.0482 -347.82888 0 107900 -347.83836 -347.83836 -23.63576 -27.05002 -11.524089 -32.333171 -347.83836 0 108000 -347.83857 -347.83857 1.8196061 1.9079132 -5.9282585 9.4791637 -347.83857 0 108100 -347.83857 -347.83857 -0.12520765 -2.1161289 0.22398617 1.5165198 -347.83857 0 108200 -347.83857 -347.83857 1.388194 1.1014653 2.030975 1.0321419 -347.83857 0 108300 -347.83857 -347.83857 -0.019043908 0.0083107024 0.061369223 -0.12681165 -347.83857 0 108400 -347.83857 -347.83857 0.030257616 0.0019574264 -0.017666751 0.10648217 -347.83857 0 108500 -347.83857 -347.83857 0.045401285 0.013378819 -0.00062571693 0.12345075 -347.83857 0 108600 -347.83857 -347.83857 -0.018426687 0.034628365 -0.024870814 -0.065037613 -347.83857 0 108700 -347.83857 -347.83857 0.00024491677 -0.00024103589 -0.0019250517 0.0029008379 -347.83857 0 108750 -347.83857 -347.83857 0.00010299503 0.00028377961 0.00012121527 -9.6009802e-05 -347.83857 0 Loop time of 5.51794 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.828884609 -347.838569835 -347.838569835 Force two-norm initial, final = 1.68406 5.92018e-07 Force max component initial, final = 1.58285 3.47545e-07 Final line search alpha, max atom move = 1 3.47545e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0215 | 5.0215 | 5.0215 | 0.0 | 91.00 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 3.17 Comm | 0.087202 | 0.087202 | 0.087202 | 0.0 | 1.58 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.03 Other | | 0.2318 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 111 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 : 108750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108750 -347.64021 -347.64021 332.99436 -202.17907 -203.55474 1404.7169 -347.64021 0 108800 -347.65066 -347.65066 -103.92169 -94.8217 -185.88921 -31.054157 -347.65066 0 108900 -347.6512 -347.6512 0.48731492 0.61355495 -1.3235946 2.1719844 -347.6512 0 109000 -347.6512 -347.6512 1.1076929 3.3172349 2.6994784 -2.6936346 -347.6512 0 109100 -347.6512 -347.6512 0.63283102 -0.011915788 0.56871144 1.3416974 -347.6512 0 109200 -347.6512 -347.6512 0.14237875 0.10165413 0.20027876 0.12520337 -347.6512 0 109300 -347.6512 -347.6512 -0.02090855 0.061223813 -0.0047147883 -0.11923468 -347.6512 0 109400 -347.6512 -347.6512 0.19132005 0.18244398 0.15458464 0.23693153 -347.6512 0 109500 -347.6512 -347.6512 0.0043782923 -0.0069405301 0.014966896 0.0051085115 -347.6512 0 109600 -347.6512 -347.6512 0.0027475135 0.0068550244 -0.0012022482 0.0025897644 -347.6512 0 109700 -347.6512 -347.6512 0.0023751122 -0.0040117875 0.0056467703 0.0054903539 -347.6512 0 109800 -347.6512 -347.6512 0.0074135857 0.009303337 0.0097526411 0.003184779 -347.6512 0 109900 -347.6512 -347.6512 -0.00058700419 0.0019895893 -0.0011362712 -0.0026143306 -347.6512 0 110000 -347.6512 -347.6512 0.0045996272 0.0050392003 0.0036530717 0.0051066094 -347.6512 0 110100 -347.6512 -347.6512 -0.00044672373 -0.0014557338 0.00025364238 -0.00013807981 -347.6512 0 110200 -347.6512 -347.6512 -3.9543999e-05 -0.003809506 0.0040740846 -0.00038321057 -347.6512 0 110261 -347.6512 -347.6512 -3.1250816e-08 -9.5359357e-07 9.3179437e-07 -7.1953254e-08 -347.6512 0 Loop time of 8.8746 on 1 procs for 1511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.640205307 -347.651203382 -347.651203382 Force two-norm initial, final = 1.824 4.77577e-09 Force max component initial, final = 1.72009 1.16835e-09 Final line search alpha, max atom move = 1 1.16835e-09 Iterations, force evaluations = 1511 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2033 | 8.2033 | 8.2033 | 0.0 | 92.44 Neigh | 0.12146 | 0.12146 | 0.12146 | 0.0 | 1.37 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 1.60 Output | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Modify | 0.002984 | 0.002984 | 0.002984 | 0.0 | 0.03 Other | | 0.404 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 110261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110261 -347.45225 -347.45225 336.99111 -270.3865 -157.54249 1438.9023 -347.45225 0 110300 -347.46272 -347.46272 -17.435832 162.57492 -143.66937 -71.213042 -347.46272 0 110400 -347.4634 -347.4634 -0.88815274 -0.27038997 -0.50822137 -1.8858469 -347.4634 0 110500 -347.46342 -347.46342 1.455637 1.4050109 1.4869292 1.4749708 -347.46342 0 110600 -347.46342 -347.46342 -0.76340332 -0.47164802 -1.6148405 -0.20372151 -347.46342 0 110700 -347.46342 -347.46342 0.041707326 -0.13526725 0.13180612 0.12858311 -347.46342 0 110742 -347.46342 -347.46342 0.053902227 0.021816499 0.069291501 0.07059868 -347.46342 0 Loop time of 2.9913 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.452251316 -347.463423236 -347.463423236 Force two-norm initial, final = 1.87189 0.000125845 Force max component initial, final = 1.7626 8.64649e-05 Final line search alpha, max atom move = 1 8.64649e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6582 | 2.6582 | 2.6582 | 0.0 | 88.86 Neigh | 0.16579 | 0.16579 | 0.16579 | 0.0 | 5.54 Comm | 0.050553 | 0.050553 | 0.050553 | 0.0 | 1.69 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.03 Other | | 0.1156 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 110742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110742 -347.27312 -347.27312 324.71609 -308.53691 -118.86629 1401.5515 -347.27312 0 110800 -347.28321 -347.28321 11.119932 11.847798 11.865608 9.6463883 -347.28321 0 110900 -347.28347 -347.28347 -0.46959787 3.1454862 -7.5764972 3.0222174 -347.28347 0 111000 -347.28348 -347.28348 -1.3795737 -4.3721954 -2.9612572 3.1947316 -347.28348 0 111100 -347.28348 -347.28348 -0.41351437 -0.41351769 -1.4896467 0.66262129 -347.28348 0 111200 -347.28348 -347.28348 0.073078126 0.10037969 0.052797039 0.066057647 -347.28348 0 111230 -347.28348 -347.28348 0.0065176124 0.0022084165 0.052742861 -0.03539844 -347.28348 0 Loop time of 2.95989 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.273121957 -347.283475635 -347.283475635 Force two-norm initial, final = 1.82937 0.000112253 Force max component initial, final = 1.71752 6.46547e-05 Final line search alpha, max atom move = 1 6.46547e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6449 | 2.6449 | 2.6449 | 0.0 | 89.36 Neigh | 0.13542 | 0.13542 | 0.13542 | 0.0 | 4.58 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 1.96 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.03 Other | | 0.1204 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 81 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111230 -347.10869 -347.10869 301.70221 -318.73128 -87.948827 1311.7867 -347.10869 0 111300 -347.11738 -347.11738 68.155808 42.972103 69.771869 91.723451 -347.11738 0 111400 -347.11757 -347.11757 -2.9180739 -1.3767739 1.0291307 -8.4065785 -347.11757 0 111500 -347.11758 -347.11758 -0.10240881 -0.26809772 -0.8661026 0.82697388 -347.11758 0 111600 -347.11758 -347.11758 0.16693044 0.052405127 0.4782931 -0.029906904 -347.11758 0 111700 -347.11758 -347.11758 0.055804717 0.091824274 0.069143436 0.0064464408 -347.11758 0 111800 -347.11758 -347.11758 -0.11291361 -0.088731051 -0.14232508 -0.1076847 -347.11758 0 111900 -347.11758 -347.11758 -0.054043899 -0.049556208 -0.039236943 -0.073338544 -347.11758 0 112000 -347.11758 -347.11758 0.023115726 0.03956839 0.015368292 0.014410498 -347.11758 0 112100 -347.11758 -347.11758 0.0012737176 0.0016312619 0.0027298751 -0.00053998419 -347.11758 0 112193 -347.11758 -347.11758 -0.0027114395 -0.0027088493 -0.001971652 -0.0034538173 -347.11758 0 Loop time of 5.76419 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.108687673 -347.11757548 -347.11757548 Force two-norm initial, final = 1.71742 6.25833e-06 Force max component initial, final = 1.60814 4.23356e-06 Final line search alpha, max atom move = 1 4.23356e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.291 | 5.291 | 5.291 | 0.0 | 91.79 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 2.28 Comm | 0.092966 | 0.092966 | 0.092966 | 0.0 | 1.61 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.01 Modify | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.03 Other | | 0.2464 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 79 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 : 112193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112193 -346.96303 -346.96303 270.24314 -305.97254 -62.881534 1179.5835 -346.96303 0 112200 -346.96789 -346.96789 192.68104 19.535572 343.73711 214.77044 -346.96789 0 112300 -346.97011 -346.97011 -14.92468 -18.877806 -1.4190993 -24.477135 -346.97011 0 112400 -346.97012 -346.97012 0.61915662 -1.0259144 -0.47480528 3.3581896 -346.97012 0 112500 -346.97012 -346.97012 -1.4556387 -2.7736932 -0.18990691 -1.403316 -346.97012 0 112600 -346.97012 -346.97012 0.15208133 0.36704329 0.16187675 -0.072676035 -346.97012 0 112700 -346.97012 -346.97012 0.0035082485 -0.0096471204 -0.011337607 0.031509473 -346.97012 0 112800 -346.97012 -346.97012 -0.00049440444 0.0002823375 0.001878061 -0.0036436118 -346.97012 0 112900 -346.97012 -346.97012 -1.5548939e-05 5.4395841e-06 -0.00012893105 7.684465e-05 -346.97012 0 112906 -346.97012 -346.97012 -4.3445415e-06 -9.8152947e-06 -1.0081876e-05 6.8635462e-06 -346.97012 0 Loop time of 4.14234 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.963032448 -346.970118221 -346.970118221 Force two-norm initial, final = 1.54829 2.61119e-08 Force max component initial, final = 1.44661 1.23675e-08 Final line search alpha, max atom move = 1 1.23675e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7516 | 3.7516 | 3.7516 | 0.0 | 90.57 Neigh | 0.14044 | 0.14044 | 0.14044 | 0.0 | 3.39 Comm | 0.071979 | 0.071979 | 0.071979 | 0.0 | 1.74 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.03 Other | | 0.1766 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 112906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112906 -346.83884 -346.83884 231.71171 -276.48822 -45.717731 1017.3411 -346.83884 0 113000 -346.84401 -346.84401 -49.061892 -88.709488 -18.361337 -40.114851 -346.84401 0 113100 -346.84406 -346.84406 2.581944 5.3886691 0.23251115 2.1246518 -346.84406 0 113200 -346.84406 -346.84406 1.2413306 0.26729737 1.8928547 1.5638398 -346.84406 0 113300 -346.84406 -346.84406 0.36540357 0.37169435 0.41156658 0.31294979 -346.84406 0 113400 -346.84406 -346.84406 -0.051592036 -0.17028426 0.32201678 -0.30650863 -346.84406 0 113500 -346.84406 -346.84406 -0.001185455 -0.0045220806 -0.0034055356 0.0043712511 -346.84406 0 113600 -346.84406 -346.84406 -1.5447913e-05 -0.00024041279 0.00025052826 -5.6459214e-05 -346.84406 0 113700 -346.84406 -346.84406 2.0610729e-08 1.8863827e-08 3.1496154e-09 3.9818743e-08 -346.84406 0 113800 -346.84406 -346.84406 -2.5403773e-09 2.1430028e-09 -6.6267099e-09 -3.1374248e-09 -346.84406 0 113808 -346.84406 -346.84406 5.0056179e-09 -1.5406652e-08 -2.3497202e-08 5.3920708e-08 -346.84406 0 Loop time of 5.2167 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.838838766 -346.844058693 -346.844058693 Force two-norm initial, final = 1.33832 7.52124e-11 Force max component initial, final = 1.24807 6.61448e-11 Final line search alpha, max atom move = 1 6.61448e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7764 | 4.7764 | 4.7764 | 0.0 | 91.56 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 2.57 Comm | 0.086038 | 0.086038 | 0.086038 | 0.0 | 1.65 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.01 Modify | 0.0017691 | 0.0017691 | 0.0017691 | 0.0 | 0.03 Other | | 0.218 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 113808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113808 -346.73777 -346.73777 190.0755 -232.69379 -31.391109 834.3114 -346.73777 0 113900 -346.74124 -346.74124 -3.9295895 -9.4379967 1.2209984 -3.5717703 -346.74124 0 114000 -346.74126 -346.74126 0.56462188 0.93572313 -0.16938349 0.92752601 -346.74126 0 114100 -346.74126 -346.74126 -1.0023127 -1.54041 -0.55990364 -0.90662445 -346.74126 0 114200 -346.74126 -346.74126 -0.10272581 -0.23904991 -0.18155359 0.11242606 -346.74126 0 114300 -346.74126 -346.74126 -0.0114793 -0.015922614 -0.016174894 -0.0023403935 -346.74126 0 114400 -346.74126 -346.74126 0.00022970309 -0.00045416762 4.4209624e-05 0.0010990673 -346.74126 0 114500 -346.74126 -346.74126 -0.00011413027 -0.00011701604 -0.0003302197 0.00010484492 -346.74126 0 114600 -346.74126 -346.74126 -1.0840835e-07 2.7350422e-07 -3.9479748e-07 -2.0393177e-07 -346.74126 0 114686 -346.74126 -346.74126 -2.5768168e-10 1.499028e-09 9.9629291e-10 -3.268366e-09 -346.74126 0 Loop time of 4.98872 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.737769059 -346.74126231 -346.74126231 Force two-norm initial, final = 1.09892 6.85407e-12 Force max component initial, final = 1.02384 4.01062e-12 Final line search alpha, max atom move = 1 4.01062e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5679 | 4.5679 | 4.5679 | 0.0 | 91.57 Neigh | 0.12568 | 0.12568 | 0.12568 | 0.0 | 2.52 Comm | 0.081394 | 0.081394 | 0.081394 | 0.0 | 1.63 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.01 Modify | 0.0017025 | 0.0017025 | 0.0017025 | 0.0 | 0.03 Other | | 0.2117 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 114686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114686 -346.66085 -346.66085 144.51787 -182.51429 -21.844698 637.91259 -346.66085 0 114700 -346.66256 -346.66256 -10.903788 11.020822 0.10702882 -43.839214 -346.66256 0 114800 -346.66289 -346.66289 -1.1727495 -2.91301 -0.79751757 0.19227895 -346.66289 0 114900 -346.66289 -346.66289 -0.11540548 0.75196707 -2.1505533 1.0523698 -346.66289 0 115000 -346.66289 -346.66289 -0.40894848 0.13408945 -1.6132172 0.25228229 -346.66289 0 115100 -346.66289 -346.66289 -0.54201586 -0.48622425 -0.72296804 -0.41685531 -346.66289 0 115200 -346.66289 -346.66289 0.096142365 0.16344413 0.094616619 0.030366351 -346.66289 0 115300 -346.66289 -346.66289 0.019921248 0.035438973 -0.034800414 0.059125185 -346.66289 0 115400 -346.66289 -346.66289 0.014988477 0.055922964 0.0005712708 -0.011528806 -346.66289 0 115500 -346.66289 -346.66289 0.0090073553 0.033950992 0.012995978 -0.019924904 -346.66289 0 115600 -346.66289 -346.66289 0.011721685 -0.002810944 0.027010818 0.010965181 -346.66289 0 115700 -346.66289 -346.66289 0.0033175482 0.013463222 -0.007168821 0.0036582439 -346.66289 0 115800 -346.66289 -346.66289 0.0083604229 -0.0012106731 0.0053220577 0.020969884 -346.66289 0 115900 -346.66289 -346.66289 5.1728547e-08 1.8923471e-07 -6.7681225e-08 3.3632154e-08 -346.66289 0 116000 -346.66289 -346.66289 3.9110451e-08 3.129974e-08 2.0195716e-08 6.5835896e-08 -346.66289 0 116034 -346.66289 -346.66289 3.4451243e-09 1.0394604e-08 8.0832557e-10 -8.675569e-10 -346.66289 0 Loop time of 7.57179 on 1 procs for 1348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.660846783 -346.662890906 -346.662890906 Force two-norm initial, final = 0.841559 1.42064e-11 Force max component initial, final = 0.783022 1.27627e-11 Final line search alpha, max atom move = 1 1.27627e-11 Iterations, force evaluations = 1348 2696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0031 | 7.0031 | 7.0031 | 0.0 | 92.49 Neigh | 0.12249 | 0.12249 | 0.12249 | 0.0 | 1.62 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 1.58 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.01 Modify | 0.0026774 | 0.0026774 | 0.0026774 | 0.0 | 0.04 Other | | 0.3235 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116034 -346.60864 -346.60864 98.830793 -125.61147 -12.807834 434.91168 -346.60864 0 116100 -346.60958 -346.60958 -3.6525217 6.706706 -0.41024113 -17.25403 -346.60958 0 116200 -346.6096 -346.6096 -0.72717851 -0.22505559 -2.7286537 0.77217373 -346.6096 0 116300 -346.6096 -346.6096 2.1475895 3.4809126 1.1404629 1.8213929 -346.6096 0 116400 -346.6096 -346.6096 0.14634795 0.24869152 0.19141087 -0.0010585295 -346.6096 0 116500 -346.6096 -346.6096 -0.053532568 -0.11976105 -0.011792773 -0.02904388 -346.6096 0 116600 -346.6096 -346.6096 0.024713563 0.018962087 0.026466368 0.028712233 -346.6096 0 116700 -346.6096 -346.6096 -0.0011240516 0.0051794691 0.0032776402 -0.011829264 -346.6096 0 116800 -346.6096 -346.6096 2.7895007e-05 7.2966267e-05 -4.9129278e-05 5.9848032e-05 -346.6096 0 116900 -346.6096 -346.6096 7.2830316e-08 3.44391e-08 1.6463382e-07 1.9418028e-08 -346.6096 0 116953 -346.6096 -346.6096 -4.9267187e-08 -1.0165521e-07 2.3175895e-09 -4.8463936e-08 -346.6096 0 Loop time of 5.14364 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.608644529 -346.609601564 -346.609601564 Force two-norm initial, final = 0.574075 1.39226e-10 Force max component initial, final = 0.533948 1.24827e-10 Final line search alpha, max atom move = 1 1.24827e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7719 | 4.7719 | 4.7719 | 0.0 | 92.77 Neigh | 0.068619 | 0.068619 | 0.068619 | 0.0 | 1.33 Comm | 0.080447 | 0.080447 | 0.080447 | 0.0 | 1.56 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.01 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.04 Other | | 0.2205 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 116953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116953 -346.58146 -346.58146 51.069673 -66.248161 -6.0066472 225.46383 -346.58146 0 117000 -346.58173 -346.58173 -14.433268 -15.370038 -19.395423 -8.5343429 -346.58173 0 117100 -346.58173 -346.58173 -0.32430225 -1.5075407 1.1968363 -0.66220239 -346.58173 0 117200 -346.58173 -346.58173 1.9602176 2.6471306 2.4024838 0.8310383 -346.58173 0 117300 -346.58173 -346.58173 0.49202894 0.78800403 0.33948647 0.34859633 -346.58173 0 117400 -346.58173 -346.58173 0.24732613 0.23588783 0.3515145 0.15457605 -346.58173 0 117500 -346.58173 -346.58173 0.0035852403 0.012817755 0.017524563 -0.019586598 -346.58173 0 117540 -346.58173 -346.58173 -0.03088363 -0.050115557 0.023098743 -0.065634077 -346.58173 0 Loop time of 3.33286 on 1 procs for 587 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.581460174 -346.581733835 -346.581733835 Force two-norm initial, final = 0.298504 0.000106019 Force max component initial, final = 0.276843 8.05902e-05 Final line search alpha, max atom move = 1 8.05902e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0512 | 3.0512 | 3.0512 | 0.0 | 91.55 Neigh | 0.084868 | 0.084868 | 0.084868 | 0.0 | 2.55 Comm | 0.054119 | 0.054119 | 0.054119 | 0.0 | 1.62 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.03 Other | | 0.1413 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 117540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117540 -346.57939 -346.57939 4.7375648 -5.8348361 0.14417505 19.903355 -346.57939 0 117600 -346.57941 -346.57941 -0.10378991 0.21159749 -2.0572859 1.5343187 -346.57941 0 117700 -346.57941 -346.57941 0.63444615 -0.65306957 0.77398361 1.7824244 -346.57941 0 117800 -346.57941 -346.57941 0.89449061 0.30260034 1.0052729 1.3755986 -346.57941 0 117900 -346.57941 -346.57941 -0.074317368 -0.12772639 -0.050073863 -0.045151856 -346.57941 0 118000 -346.57941 -346.57941 -0.015394578 0.035834511 -0.019521171 -0.062497075 -346.57941 0 118062 -346.57941 -346.57941 -0.0019367864 0.0071900386 0.004910282 -0.01791068 -346.57941 0 Loop time of 2.89356 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.579393716 -346.579412916 -346.579412916 Force two-norm initial, final = 0.0323483 3.56958e-05 Force max component initial, final = 0.0244408 2.19938e-05 Final line search alpha, max atom move = 1 2.19938e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7103 | 2.7103 | 2.7103 | 0.0 | 93.67 Neigh | 0.012576 | 0.012576 | 0.012576 | 0.0 | 0.43 Comm | 0.043921 | 0.043921 | 0.043921 | 0.0 | 1.52 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.04 Other | | 0.1255 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 118062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118062 -346.60245 -346.60245 -42.965535 53.977951 4.0234073 -186.89796 -346.60245 0 118100 -346.60263 -346.60263 -5.9440086 -13.895064 -13.517035 9.5800734 -346.60263 0 118200 -346.60265 -346.60265 -0.78265993 -0.84348734 -1.983101 0.47860856 -346.60265 0 118300 -346.60265 -346.60265 0.63419935 0.61569257 -1.0852002 2.3721057 -346.60265 0 118400 -346.60265 -346.60265 -1.3570396 0.20828709 -1.8322845 -2.4471213 -346.60265 0 118500 -346.60265 -346.60265 -0.19937458 -0.50187783 -0.16477749 0.068531583 -346.60265 0 118600 -346.60265 -346.60265 0.018422791 -0.020774176 0.036529084 0.039513465 -346.60265 0 118700 -346.60265 -346.60265 -0.0015478812 -0.0031157594 -0.0062862031 0.0047583189 -346.60265 0 118715 -346.60265 -346.60265 -0.0073642464 -0.037501957 -0.0060346365 0.021443855 -346.60265 0 Loop time of 3.7098 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.602454569 -346.602648848 -346.602648848 Force two-norm initial, final = 0.247153 5.92025e-05 Force max component initial, final = 0.229507 4.60478e-05 Final line search alpha, max atom move = 1 4.60478e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4171 | 3.4171 | 3.4171 | 0.0 | 92.11 Neigh | 0.073878 | 0.073878 | 0.073878 | 0.0 | 1.99 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 1.60 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.03 Other | | 0.1579 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 118715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118715 -346.65055 -346.65055 -86.837744 113.00369 11.089405 -384.60632 -346.65055 0 118800 -346.65132 -346.65132 0.50318264 0.58742774 5.6655755 -4.7434554 -346.65132 0 118900 -346.65133 -346.65133 -0.66708365 -0.022874943 -1.2274439 -0.75093212 -346.65133 0 119000 -346.65133 -346.65133 -0.5339193 -1.5651516 -0.22597697 0.1893707 -346.65133 0 119100 -346.65133 -346.65133 0.023783132 -0.011008594 0.0065762402 0.075781748 -346.65133 0 119200 -346.65133 -346.65133 0.11712613 0.0053590611 0.0070973449 0.33892198 -346.65133 0 119300 -346.65133 -346.65133 -0.17399997 -0.17021227 -0.17082486 -0.18096278 -346.65133 0 119400 -346.65133 -346.65133 0.0010398313 0.024967615 -0.014463459 -0.0073846619 -346.65133 0 119500 -346.65133 -346.65133 1.1396032e-05 0.00013548568 3.5892155e-05 -0.00013718974 -346.65133 0 119600 -346.65133 -346.65133 6.9666717e-07 1.2465454e-06 5.3517406e-07 3.0828204e-07 -346.65133 0 119615 -346.65133 -346.65133 -2.5816899e-08 -6.5912737e-09 -4.9040162e-08 -2.1819261e-08 -346.65133 0 Loop time of 5.07859 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.650545843 -346.65132916 -346.65132916 Force two-norm initial, final = 0.508393 1.08314e-10 Force max component initial, final = 0.47226 6.02109e-11 Final line search alpha, max atom move = 1 6.02109e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6927 | 4.6927 | 4.6927 | 0.0 | 92.40 Neigh | 0.083535 | 0.083535 | 0.083535 | 0.0 | 1.64 Comm | 0.080494 | 0.080494 | 0.080494 | 0.0 | 1.58 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Modify | 0.001807 | 0.001807 | 0.001807 | 0.0 | 0.04 Other | | 0.2196 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119615 -346.72338 -346.72338 -130.57519 165.68035 18.702168 -576.10807 -346.72338 0 119700 -346.72511 -346.72511 -5.1406702 3.7557325 -1.3119384 -17.865805 -346.72511 0 119800 -346.72513 -346.72513 1.0756754 1.3455335 -0.65485982 2.5363525 -346.72513 0 119900 -346.72514 -346.72514 -0.65879234 1.9719667 -3.0832977 -0.86504592 -346.72514 0 120000 -346.72514 -346.72514 0.43523692 0.034225935 1.4275314 -0.15604655 -346.72514 0 120100 -346.72514 -346.72514 0.2450658 0.30511975 0.25555424 0.17452341 -346.72514 0 120200 -346.72514 -346.72514 -0.0013045595 0.0090794187 -0.015091222 0.002098125 -346.72514 0 120300 -346.72514 -346.72514 -0.00023224356 -0.0012648904 0.0043036601 -0.0037355004 -346.72514 0 120400 -346.72514 -346.72514 1.1524586e-07 7.3511003e-07 7.2476142e-07 -1.1141339e-06 -346.72514 0 120500 -346.72514 -346.72514 1.033984e-08 -1.7835945e-08 2.5283979e-08 2.3571485e-08 -346.72514 0 120597 -346.72514 -346.72514 -3.590743e-09 -3.5867458e-09 -1.477631e-09 -5.7078522e-09 -346.72514 0 Loop time of 5.61996 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.723378766 -346.725140268 -346.725140268 Force two-norm initial, final = 0.760167 8.92148e-12 Force max component initial, final = 0.707318 7.00806e-12 Final line search alpha, max atom move = 1 7.00806e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1222 | 5.1222 | 5.1222 | 0.0 | 91.14 Neigh | 0.16638 | 0.16638 | 0.16638 | 0.0 | 2.96 Comm | 0.091592 | 0.091592 | 0.091592 | 0.0 | 1.63 Output | 0.0017712 | 0.0017712 | 0.0017712 | 0.0 | 0.03 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.03 Other | | 0.2361 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51864 ave 51864 max 51864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51864 Ave neighs/atom = 447.103 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120597 -346.82044 -346.82044 -172.90732 210.57783 26.852432 -756.15222 -346.82044 0 120600 -346.82124 -346.82124 -62.301323 -852.1625 154.32927 510.92926 -346.82124 0 120700 -346.82348 -346.82348 -9.0727531 4.4934917 -30.443747 -1.2680041 -346.82348 0 120800 -346.82352 -346.82352 -0.12595733 1.2488709 0.32796062 -1.9547035 -346.82352 0 120900 -346.82352 -346.82352 4.0071756 3.1071431 5.0552174 3.8591662 -346.82352 0 121000 -346.82352 -346.82352 0.012407808 -0.010169863 0.019758523 0.027634765 -346.82352 0 121026 -346.82352 -346.82352 0.002181811 -0.0079290598 0.00051711823 0.013957375 -346.82352 0 Loop time of 2.58506 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.820439396 -346.823516922 -346.823516922 Force two-norm initial, final = 0.995594 3.91669e-05 Force max component initial, final = 0.928195 1.71338e-05 Final line search alpha, max atom move = 1 1.71338e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2363 | 2.2363 | 2.2363 | 0.0 | 86.51 Neigh | 0.19683 | 0.19683 | 0.19683 | 0.0 | 7.61 Comm | 0.048072 | 0.048072 | 0.048072 | 0.0 | 1.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.03 Other | | 0.1029 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121026 -346.94078 -346.94078 -210.3982 249.80537 39.559307 -920.55927 -346.94078 0 121100 -346.94538 -346.94538 4.7310125 -6.3741191 -7.8875241 28.454681 -346.94538 0 121200 -346.94543 -346.94543 2.4932807 1.7960992 3.1054212 2.5783219 -346.94543 0 121300 -346.94543 -346.94543 2.844225 3.9667649 2.5333204 2.0325897 -346.94543 0 121400 -346.94543 -346.94543 0.03155225 -0.078606109 0.039202249 0.13406061 -346.94543 0 121500 -346.94543 -346.94543 -0.041702723 -0.029794952 -0.041573355 -0.053739861 -346.94543 0 121600 -346.94543 -346.94543 -0.0039512917 0.01188083 -0.0015231385 -0.022211566 -346.94543 0 121700 -346.94543 -346.94543 -0.0065378264 -0.0039032745 -0.0073266498 -0.0083835548 -346.94543 0 121800 -346.94543 -346.94543 6.2447446e-06 -6.2241505e-06 -1.1936199e-05 3.6894584e-05 -346.94543 0 121899 -346.94543 -346.94543 -3.3079668e-09 7.2641805e-09 -3.6858719e-09 -1.3502209e-08 -346.94543 0 Loop time of 4.92793 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.940783594 -346.94543212 -346.94543212 Force two-norm initial, final = 1.21045 4.47825e-11 Force max component initial, final = 1.12973 1.65714e-11 Final line search alpha, max atom move = 1 1.65714e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5231 | 4.5231 | 4.5231 | 0.0 | 91.79 Neigh | 0.11487 | 0.11487 | 0.11487 | 0.0 | 2.33 Comm | 0.079333 | 0.079333 | 0.079333 | 0.0 | 1.61 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.03 Other | | 0.2086 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 121899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121899 -347.08279 -347.08279 -244.40153 276.20968 55.197194 -1064.6115 -347.08279 0 121900 -347.08322 -347.08322 138.77429 197.77949 125.6013 92.942093 -347.08322 0 122000 -347.08913 -347.08913 -5.5016112 -25.075333 12.546495 -3.9759949 -347.08913 0 122100 -347.08914 -347.08914 0.71726325 0.83168722 -0.42553834 1.7456409 -347.08914 0 122200 -347.08914 -347.08914 -0.092519984 -0.83135984 0.085008465 0.46879142 -347.08914 0 122300 -347.08914 -347.08914 0.035297078 0.13039969 0.16064161 -0.18515007 -347.08914 0 122400 -347.08914 -347.08914 -0.18949108 -0.34814967 -0.3492521 0.12892853 -347.08914 0 122500 -347.08914 -347.08914 0.1564835 0.22389428 0.22652556 0.019030657 -347.08914 0 122600 -347.08914 -347.08914 -0.071811215 -0.085745761 -0.085941448 -0.043746437 -347.08914 0 122625 -347.08914 -347.08914 -0.013559674 -0.0074031139 -0.026588441 -0.0066874658 -347.08914 0 Loop time of 4.19461 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.08278789 -347.089144143 -347.089144143 Force two-norm initial, final = 1.39678 4.19224e-05 Force max component initial, final = 1.30613 3.26117e-05 Final line search alpha, max atom move = 1 3.26117e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.767 | 3.767 | 3.767 | 0.0 | 89.81 Neigh | 0.18011 | 0.18011 | 0.18011 | 0.0 | 4.29 Comm | 0.072 | 0.072 | 0.072 | 0.0 | 1.72 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.03 Other | | 0.1738 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122625 -347.24389 -347.24389 -272.21756 287.8794 75.616803 -1180.1489 -347.24389 0 122700 -347.25168 -347.25168 -1.5548781 23.421025 -55.396134 27.310475 -347.25168 0 122800 -347.25192 -347.25192 0.028647586 1.318651 -0.76177666 -0.47093161 -347.25192 0 122900 -347.25192 -347.25192 -0.070599874 0.62721009 -1.3653812 0.52637144 -347.25192 0 123000 -347.25192 -347.25192 -0.28170201 -0.49883829 -0.011993222 -0.33427451 -347.25192 0 123100 -347.25192 -347.25192 -0.02796861 0.12602167 -0.031973958 -0.17795355 -347.25192 0 123200 -347.25192 -347.25192 -0.052253322 -0.089382924 -0.007803953 -0.059573089 -347.25192 0 123202 -347.25192 -347.25192 0.025888064 0.032441502 0.0021015126 0.043121178 -347.25192 0 Loop time of 3.38923 on 1 procs for 577 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.243892809 -347.251919496 -347.251919496 Force two-norm initial, final = 1.54458 7.3605e-05 Force max component initial, final = 1.44739 5.28923e-05 Final line search alpha, max atom move = 1 5.28923e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0033 | 3.0033 | 3.0033 | 0.0 | 88.61 Neigh | 0.18666 | 0.18666 | 0.18666 | 0.0 | 5.51 Comm | 0.059546 | 0.059546 | 0.059546 | 0.0 | 1.76 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.03 Other | | 0.1383 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51937 ave 51937 max 51937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51937 Ave neighs/atom = 447.733 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 : 123202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123202 -347.42022 -347.42022 -292.14774 281.422 103.45319 -1261.3184 -347.42022 0 123300 -347.4296 -347.4296 11.97644 92.311773 -82.209484 25.827032 -347.4296 0 123400 -347.42964 -347.42964 -1.5149152 -0.076566614 -1.7097539 -2.7584252 -347.42964 0 123500 -347.42964 -347.42964 -2.1294793 -2.1510614 -2.6022117 -1.6351647 -347.42964 0 123600 -347.42964 -347.42964 -0.20496899 -0.23042176 -0.15876078 -0.22572442 -347.42964 0 123700 -347.42964 -347.42964 0.01173196 0.016109281 -0.023023892 0.04211049 -347.42964 0 123800 -347.42964 -347.42964 0.024433873 0.038538692 -0.009440021 0.044202948 -347.42964 0 123900 -347.42964 -347.42964 0.00050251996 0.0004057844 0.00075774186 0.0003440336 -347.42964 0 124000 -347.42964 -347.42964 -8.4074212e-08 -8.704555e-08 -1.0993498e-07 -5.5242101e-08 -347.42964 0 124031 -347.42964 -347.42964 3.2412287e-09 -4.3842456e-09 3.4684369e-09 1.0639495e-08 -347.42964 0 Loop time of 4.75784 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.420219003 -347.429640588 -347.429640588 Force two-norm initial, final = 1.64625 2.56023e-11 Force max component initial, final = 1.54637 1.30459e-11 Final line search alpha, max atom move = 1 1.30459e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3062 | 4.3062 | 4.3062 | 0.0 | 90.51 Neigh | 0.17253 | 0.17253 | 0.17253 | 0.0 | 3.63 Comm | 0.079149 | 0.079149 | 0.079149 | 0.0 | 1.66 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015748 | 0.0015748 | 0.0015748 | 0.0 | 0.03 Other | | 0.1981 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 111 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 : 124031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124031 -347.60616 -347.60616 -303.02656 252.34367 136.81609 -1298.2394 -347.60616 0 124100 -347.61589 -347.61589 116.77631 51.381604 146.75759 152.18973 -347.61589 0 124200 -347.61642 -347.61642 -0.93172541 -2.7900694 4.4719657 -4.4770725 -347.61642 0 124300 -347.61643 -347.61643 3.3099907 8.3437807 -0.43181543 2.0180069 -347.61643 0 124400 -347.61643 -347.61643 0.57878303 0.57695298 0.736976 0.42242009 -347.61643 0 124500 -347.61643 -347.61643 0.090174039 0.29185775 -0.17904185 0.15770622 -347.61643 0 124600 -347.61643 -347.61643 0.028154398 0.057837407 0.009957492 0.016668296 -347.61643 0 124700 -347.61643 -347.61643 -0.0011562693 0.00079494845 -0.001743989 -0.0025197675 -347.61643 0 124777 -347.61643 -347.61643 -9.6366909e-06 -1.1696662e-05 -9.2582407e-06 -7.9551701e-06 -347.61643 0 Loop time of 4.3318 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.60615862 -347.61643121 -347.61643121 Force two-norm initial, final = 1.68947 1.3746e-07 Force max component initial, final = 1.59102 2.71938e-08 Final line search alpha, max atom move = 1 2.71938e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8747 | 3.8747 | 3.8747 | 0.0 | 89.45 Neigh | 0.20227 | 0.20227 | 0.20227 | 0.0 | 4.67 Comm | 0.074425 | 0.074425 | 0.074425 | 0.0 | 1.72 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.03 Other | | 0.1786 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 124777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124777 -347.79412 -347.79412 -301.51548 197.66909 177.61989 -1279.8354 -347.79412 0 124800 -347.80252 -347.80252 44.677647 16.376968 235.68689 -118.03092 -347.80252 0 124900 -347.80433 -347.80433 3.0637291 -5.7206278 6.9772293 7.9345858 -347.80433 0 125000 -347.8044 -347.8044 -0.82748348 -4.8235612 -0.38629017 2.7274009 -347.8044 0 125100 -347.8044 -347.8044 1.1767171 1.659264 1.2195685 0.65131863 -347.8044 0 125200 -347.8044 -347.8044 -1.0012183 -1.2131312 0.10084049 -1.8913641 -347.8044 0 125300 -347.8044 -347.8044 0.69031955 0.94214119 -0.2922153 1.4210328 -347.8044 0 125400 -347.8044 -347.8044 0.15669995 -0.018785013 0.19013201 0.29875285 -347.8044 0 125500 -347.8044 -347.8044 0.31191972 0.42957195 0.19867302 0.30751419 -347.8044 0 125600 -347.8044 -347.8044 -0.022651792 -0.024474131 -0.0078156574 -0.035665588 -347.8044 0 125700 -347.8044 -347.8044 -0.023476988 -0.037306818 -0.028031651 -0.005092497 -347.8044 0 125800 -347.8044 -347.8044 0.0043225424 0.0031520763 0.0011097321 0.0087058187 -347.8044 0 125900 -347.8044 -347.8044 8.5718186e-08 -9.4067189e-07 -2.1911099e-06 3.3889363e-06 -347.8044 0 125954 -347.8044 -347.8044 2.6469361e-09 -6.771386e-09 -1.9959637e-08 3.4671831e-08 -347.8044 0 Loop time of 6.74375 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.794117686 -347.80440376 -347.80440376 Force two-norm initial, final = 1.66218 5.67474e-11 Force max component initial, final = 1.56786 4.24833e-11 Final line search alpha, max atom move = 1 4.24833e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1062 | 6.1062 | 6.1062 | 0.0 | 90.55 Neigh | 0.24189 | 0.24189 | 0.24189 | 0.0 | 3.59 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 1.67 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Modify | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.03 Other | | 0.2803 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 156 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 : 125954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125954 -347.97446 -347.97446 -286.5541 116.81083 225.84699 -1202.3201 -347.97446 0 126000 -347.98304 -347.98304 33.941855 -7.5737274 -112.81362 222.21291 -347.98304 0 126100 -347.98368 -347.98368 15.985757 22.99701 30.479748 -5.5194872 -347.98368 0 126200 -347.98376 -347.98376 2.4856968 4.4406742 3.2912034 -0.2747872 -347.98376 0 126300 -347.98376 -347.98376 0.1392045 -0.16823735 1.7385561 -1.1527052 -347.98376 0 126400 -347.98376 -347.98376 -0.54519552 -0.066059299 0.28859668 -1.8581239 -347.98376 0 126500 -347.98376 -347.98376 0.045830523 0.4257794 0.77611635 -1.0644042 -347.98376 0 126600 -347.98376 -347.98376 0.28834807 0.45993753 0.20684367 0.19826302 -347.98376 0 126700 -347.98376 -347.98376 0.40314551 1.1303644 -0.28428997 0.36336212 -347.98376 0 126800 -347.98376 -347.98376 0.1226896 0.21867152 -0.047321556 0.19671885 -347.98376 0 126900 -347.98376 -347.98376 -0.031545268 -0.11051443 -0.074431414 0.090310039 -347.98376 0 127000 -347.98376 -347.98376 -0.077394659 -0.12766445 -0.114444 0.0099244796 -347.98376 0 127100 -347.98376 -347.98376 -0.022498341 -0.0083789895 -0.0065510558 -0.052564979 -347.98376 0 127200 -347.98376 -347.98376 -0.074863952 -0.062486653 -0.06136421 -0.10074099 -347.98376 0 127224 -347.98376 -347.98376 -0.007678363 -0.0009132767 0.00015002794 -0.02227184 -347.98376 0 Loop time of 7.35989 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.974457742 -347.983762259 -347.983762259 Force two-norm initial, final = 1.56332 2.93701e-05 Force max component initial, final = 1.47235 2.728e-05 Final line search alpha, max atom move = 1 2.728e-05 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5848 | 6.5848 | 6.5848 | 0.0 | 89.47 Neigh | 0.34222 | 0.34222 | 0.34222 | 0.0 | 4.65 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 1.73 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.01 Modify | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.03 Other | | 0.3027 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127224 -348.13615 -348.13615 -252.64355 13.216188 281.29859 -1052.4454 -348.13615 0 127300 -348.14339 -348.14339 13.445463 8.2479084 2.9147296 29.17375 -348.14339 0 127400 -348.14351 -348.14351 2.2009825 2.8128254 2.6870016 1.1031203 -348.14351 0 127500 -348.14351 -348.14351 1.3762637 2.951497 0.89890965 0.27838441 -348.14351 0 127600 -348.14351 -348.14351 -0.44060688 -0.91002766 0.22753309 -0.63932607 -348.14351 0 127700 -348.14351 -348.14351 0.15143645 -0.11698592 0.69535504 -0.12405977 -348.14351 0 127800 -348.14351 -348.14351 -0.0046326774 -0.13064401 -0.0042386613 0.12098464 -348.14351 0 127900 -348.14351 -348.14351 -0.024035525 0.039854849 0.0096641989 -0.12162562 -348.14351 0 128000 -348.14351 -348.14351 0.04757773 0.011344396 -0.019688013 0.15107681 -348.14351 0 128100 -348.14351 -348.14351 -0.027222642 -0.038043846 -0.039265064 -0.004359017 -348.14351 0 128200 -348.14351 -348.14351 -1.9785817e-05 0.0011183922 0.0031557936 -0.0043335432 -348.14351 0 128229 -348.14351 -348.14351 0.00011497442 -0.0026985328 0.0036899368 -0.00064648079 -348.14351 0 Loop time of 5.73883 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 = -348.136152633 -348.143510948 -348.143510948 Force two-norm initial, final = 1.38583 6.33297e-06 Force max component initial, final = 1.28838 4.51526e-06 Final line search alpha, max atom move = 1 4.51526e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2013 | 5.2013 | 5.2013 | 0.0 | 90.63 Neigh | 0.20015 | 0.20015 | 0.20015 | 0.0 | 3.49 Comm | 0.095711 | 0.095711 | 0.095711 | 0.0 | 1.67 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.03 Other | | 0.2393 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 129 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128229 -348.26816 -348.26816 -204.08343 -107.93981 339.68087 -843.99135 -348.26816 0 128300 -348.27288 -348.27288 -7.0389432 -24.071963 -14.696675 17.651808 -348.27288 0 128400 -348.27302 -348.27302 -7.1454166 -8.9735875 -4.060587 -8.4020754 -348.27302 0 128500 -348.27303 -348.27303 -0.27959594 -0.15186666 -0.31868171 -0.36823946 -348.27303 0 128600 -348.27303 -348.27303 0.098599891 0.068094572 0.1346379 0.093067197 -348.27303 0 128700 -348.27303 -348.27303 -0.0093130404 0.028531612 -0.054363437 -0.0021072958 -348.27303 0 128800 -348.27303 -348.27303 -0.0041657745 -0.014653415 -0.015427507 0.017583599 -348.27303 0 128900 -348.27303 -348.27303 0.00082954434 -0.0032898333 -0.0044914871 0.010269953 -348.27303 0 129000 -348.27303 -348.27303 -0.023925715 -0.017583515 -0.043430554 -0.010763077 -348.27303 0 129100 -348.27303 -348.27303 -7.3412938e-05 5.8761236e-05 -0.00039678371 0.00011778366 -348.27303 0 129200 -348.27303 -348.27303 0.00021807971 5.2283092e-05 0.00032873644 0.00027321958 -348.27303 0 129300 -348.27303 -348.27303 -9.7491645e-06 -1.484853e-05 -5.2646904e-06 -9.1342734e-06 -348.27303 0 129400 -348.27303 -348.27303 -1.4826926e-07 -3.9619975e-07 -7.9957415e-08 3.1349366e-08 -348.27303 0 129497 -348.27303 -348.27303 -5.0360075e-10 1.7662114e-09 7.2239814e-10 -3.9994118e-09 -348.27303 0 Loop time of 7.28408 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.268163294 -348.273029457 -348.273029457 Force two-norm initial, final = 1.16229 7.01222e-12 Force max component initial, final = 1.03291 4.89555e-12 Final line search alpha, max atom move = 1 4.89555e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5565 | 6.5565 | 6.5565 | 0.0 | 90.01 Neigh | 0.29861 | 0.29861 | 0.29861 | 0.0 | 4.10 Comm | 0.12395 | 0.12395 | 0.12395 | 0.0 | 1.70 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.01 Modify | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.03 Other | | 0.3022 | | | 4.15 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: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129497 -348.36177 -348.36177 -144.82616 -234.60674 392.25775 -592.12949 -348.36177 0 129500 -348.36217 -348.36217 17.470374 478.02995 -239.6063 -186.01252 -348.36217 0 129600 -348.36425 -348.36425 -8.3017406 13.431799 -19.332996 -19.004024 -348.36425 0 129700 -348.36427 -348.36427 -0.80742238 -1.4384365 -1.3023478 0.31851718 -348.36427 0 129800 -348.36427 -348.36427 -0.62830781 -1.8307607 0.1263635 -0.18052624 -348.36427 0 129900 -348.36427 -348.36427 0.032893368 -0.0019768396 0.011531427 0.089125517 -348.36427 0 130000 -348.36427 -348.36427 -0.0025397365 -0.0024748551 0.017937342 -0.023081697 -348.36427 0 130100 -348.36427 -348.36427 -0.00019880907 -0.00060205666 -0.0023619328 0.0023675622 -348.36427 0 130200 -348.36427 -348.36427 1.1171235e-05 -1.2724704e-05 8.1317266e-06 3.8106682e-05 -348.36427 0 130300 -348.36427 -348.36427 6.901144e-08 3.6199645e-09 1.0631298e-07 9.7101373e-08 -348.36427 0 130397 -348.36427 -348.36427 2.1000305e-08 3.2190807e-08 2.4676823e-08 6.133285e-09 -348.36427 0 Loop time of 5.07128 on 1 procs for 900 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.361768015 -348.364270715 -348.364270715 Force two-norm initial, final = 0.940769 6.09388e-11 Force max component initial, final = 0.72451 3.93869e-11 Final line search alpha, max atom move = 1 3.93869e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6567 | 4.6567 | 4.6567 | 0.0 | 91.82 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 2.30 Comm | 0.081532 | 0.081532 | 0.081532 | 0.0 | 1.61 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.03 Other | | 0.2143 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130397 -348.41294 -348.41294 -78.283283 -348.83464 435.76308 -321.77829 -348.41294 0 130400 -348.41315 -348.41315 11.10703 156.36953 44.49184 -167.54028 -348.41315 0 130500 -348.41381 -348.41381 -7.1644206 12.332651 -28.976702 -4.8492109 -348.41381 0 130600 -348.41382 -348.41382 1.9985925 1.1582957 2.3902505 2.4472312 -348.41382 0 130700 -348.41382 -348.41382 0.60883929 -1.5321841 0.7396248 2.6190772 -348.41382 0 130800 -348.41382 -348.41382 0.0055099325 0.034939641 -0.025340956 0.0069311124 -348.41382 0 130900 -348.41382 -348.41382 -0.010776609 -0.0099127816 0.024085215 -0.04650226 -348.41382 0 131000 -348.41382 -348.41382 0.016514679 0.010641421 0.032751968 0.0061506468 -348.41382 0 131100 -348.41382 -348.41382 0.0072917305 0.11454272 -0.039272168 -0.053395362 -348.41382 0 131200 -348.41382 -348.41382 0.00026354194 -0.0032894877 0.0018503999 0.0022297135 -348.41382 0 131300 -348.41382 -348.41382 0.00056951776 0.001509469 0.001340487 -0.0011414027 -348.41382 0 131400 -348.41382 -348.41382 -0.00014962352 -4.3216749e-05 -0.00021808461 -0.00018756922 -348.41382 0 131497 -348.41382 -348.41382 1.0539237e-06 -5.3514658e-07 -6.1363501e-07 4.3105527e-06 -348.41382 0 Loop time of 6.13938 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.412940845 -348.413817364 -348.413817364 Force two-norm initial, final = 0.797457 1.02741e-08 Force max component initial, final = 0.533106 5.27389e-09 Final line search alpha, max atom move = 1 5.27389e-09 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6832 | 5.6832 | 5.6832 | 0.0 | 92.57 Neigh | 0.095073 | 0.095073 | 0.095073 | 0.0 | 1.55 Comm | 0.096539 | 0.096539 | 0.096539 | 0.0 | 1.57 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.01 Modify | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.03 Other | | 0.262 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 131497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131497 -348.42352 -348.42352 -17.709775 -446.88311 458.83122 -65.077443 -348.42352 0 131500 -348.42371 -348.42371 2.6277635 -1.5553882 25.465785 -16.027106 -348.42371 0 131600 -348.42377 -348.42377 1.4184043 -3.3773092 4.8074955 2.8250267 -348.42377 0 131700 -348.42377 -348.42377 1.6659187 -0.06379696 2.5036452 2.5579079 -348.42377 0 131800 -348.42377 -348.42377 -0.75760772 -1.4304082 0.78208967 -1.6245046 -348.42377 0 131900 -348.42377 -348.42377 -0.090527182 -0.082046288 -0.05670481 -0.13283045 -348.42377 0 132000 -348.42377 -348.42377 -0.20465481 -0.22999327 -0.027280614 -0.35669054 -348.42377 0 132100 -348.42377 -348.42377 -0.0013562418 -0.002649336 9.6410477e-06 -0.0014290306 -348.42377 0 132200 -348.42377 -348.42377 -0.00077065849 -0.0015269137 -0.0009563715 0.00017130974 -348.42377 0 132285 -348.42377 -348.42377 -2.0685814e-09 1.0137386e-08 7.9925393e-09 -2.433567e-08 -348.42377 0 Loop time of 4.38765 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 = -348.423524998 -348.423768627 -348.423768627 Force two-norm initial, final = 0.788289 9.47687e-11 Force max component initial, final = 0.561283 2.977e-11 Final line search alpha, max atom move = 1 2.977e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0737 | 4.0737 | 4.0737 | 0.0 | 92.85 Neigh | 0.055853 | 0.055853 | 0.055853 | 0.0 | 1.27 Comm | 0.068325 | 0.068325 | 0.068325 | 0.0 | 1.56 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.03 Other | | 0.188 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 132285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132285 -348.395 -348.395 44.604806 -0.54923268 -49.847625 184.21128 -348.395 0 132300 -348.3952 -348.3952 -39.518467 -37.379675 -29.038384 -52.137341 -348.3952 0 132400 -348.39524 -348.39524 0.76187526 0.26456576 0.5729865 1.4480735 -348.39524 0 132500 -348.39524 -348.39524 0.053452217 -0.14671888 -0.46092229 0.76799782 -348.39524 0 132600 -348.39524 -348.39524 0.065941747 0.26467733 0.618786 -0.68563808 -348.39524 0 132700 -348.39524 -348.39524 -0.0023413166 -0.056290225 0.03454913 0.014717144 -348.39524 0 132800 -348.39524 -348.39524 -0.019210172 0.05133762 -0.031762755 -0.077205382 -348.39524 0 132900 -348.39524 -348.39524 0.00020584503 0.00042305454 0.00065119174 -0.00045671119 -348.39524 0 133000 -348.39524 -348.39524 -3.1232916e-05 0.00067232031 0.0014646866 -0.0022307057 -348.39524 0 133100 -348.39524 -348.39524 -1.2178684e-07 -3.3005281e-07 -1.8208314e-07 1.4677542e-07 -348.39524 0 133193 -348.39524 -348.39524 1.7265526e-08 -7.9495252e-09 3.2097806e-08 2.7648296e-08 -348.39524 0 Loop time of 5.06637 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.394998543 -348.395236117 -348.395236117 Force two-norm initial, final = 0.243565 5.87022e-11 Force max component initial, final = 0.22534 3.92676e-11 Final line search alpha, max atom move = 1 3.92676e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6933 | 4.6933 | 4.6933 | 0.0 | 92.64 Neigh | 0.075234 | 0.075234 | 0.075234 | 0.0 | 1.48 Comm | 0.079432 | 0.079432 | 0.079432 | 0.0 | 1.57 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.03 Other | | 0.2164 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 133193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133193 -348.36605 -348.36605 48.131161 -493.69835 444.05431 194.03753 -348.36605 0 133200 -348.36642 -348.36642 -1.3187671 3.5069548 -15.820031 8.3567747 -348.36642 0 133300 -348.36651 -348.36651 0.71694615 0.74249796 0.16047833 1.2478622 -348.36651 0 133400 -348.36651 -348.36651 0.25692612 0.63410396 0.39843422 -0.26175981 -348.36651 0 133500 -348.36651 -348.36651 0.1494903 0.23664769 0.21204101 -0.00021780705 -348.36651 0 133600 -348.36651 -348.36651 -0.017146314 0.12859812 0.039273152 -0.21931021 -348.36651 0 133700 -348.36651 -348.36651 0.00024804017 -0.0044782431 0.00019081177 0.0050315519 -348.36651 0 133800 -348.36651 -348.36651 -0.0016636311 -0.0016644425 -0.002077913 -0.0012485379 -348.36651 0 133900 -348.36651 -348.36651 -2.3672947e-05 -2.3639423e-05 -2.3809872e-05 -2.3569544e-05 -348.36651 0 134000 -348.36651 -348.36651 4.9721054e-09 -4.0367404e-08 5.3556274e-09 4.9928092e-08 -348.36651 0 134029 -348.36651 -348.36651 -1.5070477e-08 1.1121335e-08 -6.2240073e-08 5.9073074e-09 -348.36651 0 Loop time of 4.6605 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.366050268 -348.366510417 -348.366510417 Force two-norm initial, final = 0.849458 7.94246e-11 Force max component initial, final = 0.603951 7.6119e-11 Final line search alpha, max atom move = 1 7.6119e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3234 | 4.3234 | 4.3234 | 0.0 | 92.77 Neigh | 0.062949 | 0.062949 | 0.062949 | 0.0 | 1.35 Comm | 0.072703 | 0.072703 | 0.072703 | 0.0 | 1.56 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0015712 | 0.0015712 | 0.0015712 | 0.0 | 0.03 Other | | 0.1996 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 134029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134029 -348.31505 -348.31505 82.651307 -512.8947 423.4286 337.42002 -348.31505 0 134100 -348.31598 -348.31598 0.4966181 1.2326213 1.0245288 -0.76729578 -348.31598 0 134200 -348.31599 -348.31599 -1.2156487 -1.4879043 -0.85390104 -1.3051406 -348.31599 0 134300 -348.31599 -348.31599 -0.65818852 -0.49139614 -0.82546185 -0.65770758 -348.31599 0 134400 -348.31599 -348.31599 0.16659444 -0.10151563 0.32810333 0.27319561 -348.31599 0 134500 -348.31599 -348.31599 0.013559729 0.05930143 0.017403516 -0.036025758 -348.31599 0 134593 -348.31599 -348.31599 0.023622732 -0.00079202549 -0.013359629 0.085019849 -348.31599 0 Loop time of 3.19068 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.315051348 -348.31599206 -348.31599206 Force two-norm initial, final = 0.92091 0.000106004 Force max component initial, final = 0.627465 0.000104003 Final line search alpha, max atom move = 1 0.000104003 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9244 | 2.9244 | 2.9244 | 0.0 | 91.65 Neigh | 0.078695 | 0.078695 | 0.078695 | 0.0 | 2.47 Comm | 0.051415 | 0.051415 | 0.051415 | 0.0 | 1.61 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.03 Other | | 0.1349 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 134593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134593 -348.25294 -348.25294 102.63616 -488.49061 381.84513 414.55395 -348.25294 0 134600 -348.25384 -348.25384 -59.956532 -15.892295 -63.882077 -100.09522 -348.25384 0 134700 -348.2542 -348.2542 2.8708789 -1.2312589 3.7155727 6.1283228 -348.2542 0 134800 -348.2542 -348.2542 0.030961044 -0.30204095 0.43616495 -0.041240864 -348.2542 0 134900 -348.2542 -348.2542 -0.026882043 0.21607722 -0.055042771 -0.24168058 -348.2542 0 135000 -348.2542 -348.2542 0.00017305023 -0.007849582 0.012913588 -0.0045448556 -348.2542 0 135004 -348.2542 -348.2542 0.027188875 0.036680143 0.091298952 -0.046412469 -348.2542 0 Loop time of 2.38971 on 1 procs for 411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.25294064 -348.254204333 -348.254204333 Force two-norm initial, final = 0.925174 0.000133765 Force max component initial, final = 0.597658 0.000111686 Final line search alpha, max atom move = 1 0.000111686 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1328 | 2.1328 | 2.1328 | 0.0 | 89.25 Neigh | 0.11606 | 0.11606 | 0.11606 | 0.0 | 4.86 Comm | 0.041433 | 0.041433 | 0.041433 | 0.0 | 1.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.03 Other | | 0.09842 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 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 : 135004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135004 -348.18943 -348.18943 108.84413 -435.57118 329.5851 432.51847 -348.18943 0 135100 -348.19069 -348.19069 -0.8699528 3.7839242 0.25117653 -6.6449592 -348.19069 0 135200 -348.19071 -348.19071 -0.91063903 -0.95992835 -1.0299276 -0.74206116 -348.19071 0 135300 -348.19072 -348.19072 -0.11203673 -0.0028294353 -0.23131139 -0.10196937 -348.19072 0 135400 -348.19072 -348.19072 -0.03781315 -0.11192211 -0.07308494 0.071567599 -348.19072 0 135500 -348.19072 -348.19072 -0.0010014136 0.010574501 -0.0016197419 -0.011959 -348.19072 0 135600 -348.19072 -348.19072 0.0010294414 0.00054118092 0.0014299168 0.0011172264 -348.19072 0 135700 -348.19072 -348.19072 -0.00038321679 -0.00051603485 -0.00075117295 0.00011755743 -348.19072 0 135800 -348.19072 -348.19072 1.0434271e-07 1.2718782e-07 7.8038684e-08 1.0780163e-07 -348.19072 0 135900 -348.19072 -348.19072 -1.7409969e-08 -3.5181422e-08 1.0767844e-09 -1.8125268e-08 -348.19072 0 135922 -348.19072 -348.19072 -3.7087853e-10 -3.8504421e-09 -1.0791141e-09 3.8169207e-09 -348.19072 0 Loop time of 5.19161 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.189429049 -348.190715171 -348.190715171 Force two-norm initial, final = 0.866805 8.69064e-12 Force max component initial, final = 0.532966 4.71328e-12 Final line search alpha, max atom move = 1 4.71328e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7541 | 4.7541 | 4.7541 | 0.0 | 91.57 Neigh | 0.13203 | 0.13203 | 0.13203 | 0.0 | 2.54 Comm | 0.084238 | 0.084238 | 0.084238 | 0.0 | 1.62 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.01 Modify | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.03 Other | | 0.2191 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 135922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135922 -348.13234 -348.13234 97.840359 -359.0838 262.41161 390.19327 -348.13234 0 136000 -348.13335 -348.13335 2.0402248 1.5185306 1.5648937 3.03725 -348.13335 0 136100 -348.13336 -348.13336 0.55265988 2.0870586 -0.61684199 0.18776303 -348.13336 0 136200 -348.13336 -348.13336 -0.12408201 0.069745934 0.86749123 -1.3094832 -348.13336 0 136300 -348.13336 -348.13336 -0.016668888 0.18264962 -0.10364178 -0.1290145 -348.13336 0 136400 -348.13336 -348.13336 0.024261651 0.081634919 0.11413252 -0.12298248 -348.13336 0 136500 -348.13336 -348.13336 0.080828811 0.14101592 0.12946598 -0.027995465 -348.13336 0 136600 -348.13336 -348.13336 0.01801513 0.031333108 0.029644717 -0.0069324337 -348.13336 0 136657 -348.13336 -348.13336 -0.02387606 -0.00025217887 -0.04781873 -0.023557271 -348.13336 0 Loop time of 4.15775 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.1323416 -348.133364998 -348.133364998 Force two-norm initial, final = 0.737728 6.62233e-05 Force max component initial, final = 0.477494 5.85146e-05 Final line search alpha, max atom move = 1 5.85146e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8123 | 3.8123 | 3.8123 | 0.0 | 91.69 Neigh | 0.10083 | 0.10083 | 0.10083 | 0.0 | 2.43 Comm | 0.067219 | 0.067219 | 0.067219 | 0.0 | 1.62 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.03 Other | | 0.1757 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 136657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136657 -348.08738 -348.08738 76.852824 -268.61965 192.183 306.99513 -348.08738 0 136700 -348.08799 -348.08799 -17.60584 -45.112236 -6.977416 -0.72786906 -348.08799 0 136800 -348.08802 -348.08802 0.90928462 2.1984326 -1.9385799 2.4680012 -348.08802 0 136900 -348.08802 -348.08802 -0.81581099 -0.90122073 -1.05249 -0.4937222 -348.08802 0 137000 -348.08802 -348.08802 0.62426962 1.4014678 0.3728146 0.098526484 -348.08802 0 137100 -348.08802 -348.08802 0.44102332 0.7495691 -0.050529924 0.62403079 -348.08802 0 137200 -348.08802 -348.08802 0.00074731582 -0.011007127 0.013498885 -0.0002498103 -348.08802 0 137271 -348.08802 -348.08802 0.0042704961 0.011299259 0.00030785639 0.0012043726 -348.08802 0 Loop time of 3.49906 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.087381363 -348.08801794 -348.08801794 Force two-norm initial, final = 0.56311 1.396e-05 Force max component initial, final = 0.375719 1.38321e-05 Final line search alpha, max atom move = 1 1.38321e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2055 | 3.2055 | 3.2055 | 0.0 | 91.61 Neigh | 0.088653 | 0.088653 | 0.088653 | 0.0 | 2.53 Comm | 0.056077 | 0.056077 | 0.056077 | 0.0 | 1.60 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.03 Other | | 0.1474 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137271 -348.0584 -348.0584 50.215925 -168.04616 118.64894 200.045 -348.0584 0 137300 -348.05865 -348.05865 -1.8209456 5.8483925 -11.633469 0.3222399 -348.05865 0 137400 -348.05867 -348.05867 0.94604939 2.1066796 1.9782759 -1.2468074 -348.05867 0 137500 -348.05867 -348.05867 -0.57373352 -0.55608901 -1.0728003 -0.092311262 -348.05867 0 137600 -348.05867 -348.05867 -0.035360674 -0.12476328 0.044881746 -0.026200489 -348.05867 0 137633 -348.05867 -348.05867 -0.010011131 -0.024391997 -0.011564116 0.0059227192 -348.05867 0 Loop time of 2.07616 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.058400072 -348.058669869 -348.058669869 Force two-norm initial, final = 0.358699 5.94049e-05 Force max component initial, final = 0.244843 2.98589e-05 Final line search alpha, max atom move = 1 2.98589e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8888 | 1.8888 | 1.8888 | 0.0 | 90.98 Neigh | 0.065789 | 0.065789 | 0.065789 | 0.0 | 3.17 Comm | 0.034042 | 0.034042 | 0.034042 | 0.0 | 1.64 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.03 Other | | 0.08666 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 137633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137633 -348.04761 -348.04761 19.043519 -61.609346 43.669636 75.070267 -348.04761 0 137700 -348.04766 -348.04766 -5.2066325 -5.1211964 -5.690324 -4.8083771 -348.04766 0 137800 -348.04766 -348.04766 -0.15680965 0.33632435 -0.2380184 -0.5687349 -348.04766 0 137900 -348.04766 -348.04766 0.026788236 0.075123989 0.062535938 -0.057295219 -348.04766 0 138000 -348.04766 -348.04766 0.030778293 0.043336794 0.011087784 0.037910302 -348.04766 0 138030 -348.04766 -348.04766 -0.011951015 -0.018076842 -0.0081266789 -0.0096495233 -348.04766 0 Loop time of 2.2237 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.047613043 -348.047658207 -348.047658207 Force two-norm initial, final = 0.133742 3.39584e-05 Force max component initial, final = 0.0918863 2.21274e-05 Final line search alpha, max atom move = 1 2.21274e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0689 | 2.0689 | 2.0689 | 0.0 | 93.04 Neigh | 0.025236 | 0.025236 | 0.025236 | 0.0 | 1.13 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 1.53 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Other | | 0.09468 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 138030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138030 -348.05585 -348.05585 -14.070524 45.562311 -31.661688 -56.112195 -348.05585 0 138100 -348.05588 -348.05588 -1.9972604 -1.1428843 -3.4906824 -1.3582146 -348.05588 0 138200 -348.05588 -348.05588 -1.7826873 -1.7903729 -0.91257839 -2.6451107 -348.05588 0 138300 -348.05588 -348.05588 -0.87836858 -0.77221756 -0.36990844 -1.4929797 -348.05588 0 138400 -348.05588 -348.05588 0.11719651 0.085872101 0.2629 0.002817422 -348.05588 0 138500 -348.05588 -348.05588 -0.03112261 -0.011695291 -0.022817283 -0.058855255 -348.05588 0 138600 -348.05588 -348.05588 0.012444892 0.043350972 0.025133636 -0.031149932 -348.05588 0 138700 -348.05588 -348.05588 -0.022252441 -0.033311124 -0.038487728 0.0050415278 -348.05588 0 138800 -348.05588 -348.05588 0.0026739071 0.019706166 0.0054190616 -0.017103506 -348.05588 0 138900 -348.05588 -348.05588 -0.0046884973 -0.0064328665 -0.0012105573 -0.006422068 -348.05588 0 139000 -348.05588 -348.05588 0.0061181037 0.0057996661 0.0067283055 0.0058263394 -348.05588 0 139100 -348.05588 -348.05588 0.0029089929 0.0034168352 0.0013445431 0.0039656004 -348.05588 0 139200 -348.05588 -348.05588 1.2479209e-05 3.5611986e-06 2.4859337e-05 9.017091e-06 -348.05588 0 139300 -348.05588 -348.05588 -2.708988e-08 -9.266275e-08 2.7055954e-08 -1.5662846e-08 -348.05588 0 139329 -348.05588 -348.05588 4.9644171e-09 9.5814499e-09 4.6726692e-09 6.3913224e-10 -348.05588 0 Loop time of 7.20303 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.055851723 -348.055879878 -348.055879878 Force two-norm initial, final = 0.099405 2.17436e-11 Force max component initial, final = 0.068683 1.17275e-11 Final line search alpha, max atom move = 1 1.17275e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7599 | 6.7599 | 6.7599 | 0.0 | 93.85 Neigh | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.31 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 1.50 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.01 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.03 Other | | 0.3101 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 139329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139329 -348.08248 -348.08248 -43.62458 150.33969 -104.63514 -176.5783 -348.08248 0 139400 -348.08269 -348.08269 -1.2324919 -0.94740401 -1.56913 -1.1809417 -348.08269 0 139500 -348.0827 -348.0827 0.32278082 0.56648632 1.5062942 -1.104438 -348.0827 0 139600 -348.0827 -348.0827 0.0196141 -0.55799625 0.76136117 -0.14452261 -348.0827 0 139700 -348.0827 -348.0827 -0.079306503 -0.078567862 -0.1197604 -0.03959125 -348.0827 0 139800 -348.0827 -348.0827 -0.016248918 0.054574797 -0.043737354 -0.059584196 -348.0827 0 139900 -348.0827 -348.0827 -0.0012268967 -0.011811845 -0.012494591 0.020625746 -348.0827 0 140000 -348.0827 -348.0827 -0.0048732211 -0.018280477 -0.0077322111 0.011393025 -348.0827 0 140100 -348.0827 -348.0827 -8.434001e-06 -0.00026039752 0.00027186023 -3.6764713e-05 -348.0827 0 140148 -348.0827 -348.0827 2.9570646e-07 2.5297706e-07 2.4663045e-07 3.8751187e-07 -348.0827 0 Loop time of 4.5852 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.082480859 -348.082699808 -348.082699808 Force two-norm initial, final = 0.318154 9.62411e-10 Force max component initial, final = 0.216134 4.74335e-10 Final line search alpha, max atom move = 1 4.74335e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2639 | 4.2639 | 4.2639 | 0.0 | 92.99 Neigh | 0.05341 | 0.05341 | 0.05341 | 0.0 | 1.16 Comm | 0.070724 | 0.070724 | 0.070724 | 0.0 | 1.54 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0015457 | 0.0015457 | 0.0015457 | 0.0 | 0.03 Other | | 0.1954 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 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 : 140148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140148 -348.12546 -348.12546 -71.769639 247.13716 -177.25396 -285.19211 -348.12546 0 140200 -348.12599 -348.12599 0.78272854 3.3888073 -3.9211282 2.8805066 -348.12599 0 140300 -348.12602 -348.12602 0.42838766 -2.6129665 4.793886 -0.89575651 -348.12602 0 140400 -348.12602 -348.12602 -0.015905765 0.6253488 0.34471597 -1.0177821 -348.12602 0 140500 -348.12602 -348.12602 -0.039243114 -0.06035752 -0.021651093 -0.035720729 -348.12602 0 140600 -348.12602 -348.12602 0.12342802 0.15511951 0.12345065 0.091713896 -348.12602 0 140700 -348.12602 -348.12602 0.062305214 0.10566146 0.10899662 -0.027742436 -348.12602 0 140800 -348.12602 -348.12602 0.046018729 0.069348532 0.061749122 0.0069585346 -348.12602 0 140900 -348.12602 -348.12602 -0.012244486 0.013390836 0.018731914 -0.068856207 -348.12602 0 141000 -348.12602 -348.12602 0.0011833362 0.0085174952 0.00071196985 -0.0056794563 -348.12602 0 141100 -348.12602 -348.12602 1.5992674e-05 1.2334358e-05 1.1340933e-05 2.430273e-05 -348.12602 0 141200 -348.12602 -348.12602 7.5681816e-10 2.6295869e-08 -7.0547478e-10 -2.331994e-08 -348.12602 0 141263 -348.12602 -348.12602 7.8648311e-09 1.0651881e-08 -8.2804636e-09 2.1223076e-08 -348.12602 0 Loop time of 6.23585 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.125456518 -348.126021439 -348.126021439 Force two-norm initial, final = 0.520727 3.16813e-11 Force max component initial, final = 0.349061 2.59779e-11 Final line search alpha, max atom move = 1 2.59779e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7816 | 5.7816 | 5.7816 | 0.0 | 92.71 Neigh | 0.088221 | 0.088221 | 0.088221 | 0.0 | 1.41 Comm | 0.097002 | 0.097002 | 0.097002 | 0.0 | 1.56 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.01 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.03 Other | | 0.2665 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52243 ave 52243 max 52243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52243 Ave neighs/atom = 450.371 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 : 141263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141263 -348.18117 -348.18117 -93.565836 336.46063 -245.52099 -371.63714 -348.18117 0 141300 -348.18207 -348.18207 -13.014221 -10.432599 -29.293348 0.68328348 -348.18207 0 141400 -348.18212 -348.18212 -0.64932317 -0.83421552 -2.0023864 0.88863237 -348.18212 0 141500 -348.18212 -348.18212 0.22007008 2.5277844 -0.73778627 -1.1297878 -348.18212 0 141600 -348.18212 -348.18212 0.37829579 -0.077462955 0.47937076 0.73297956 -348.18212 0 141700 -348.18212 -348.18212 -0.071653362 -0.074845765 0.0059928629 -0.14610718 -348.18212 0 141800 -348.18212 -348.18212 -0.03279946 -0.062454198 -0.093674216 0.057730035 -348.18212 0 141876 -348.18212 -348.18212 -0.011203573 -0.021317055 -0.030321955 0.01802829 -348.18212 0 Loop time of 3.50729 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181168868 -348.182118155 -348.182118155 Force two-norm initial, final = 0.696082 6.27215e-05 Force max component initial, final = 0.454837 3.7112e-05 Final line search alpha, max atom move = 1 3.7112e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1839 | 3.1839 | 3.1839 | 0.0 | 90.78 Neigh | 0.11707 | 0.11707 | 0.11707 | 0.0 | 3.34 Comm | 0.058109 | 0.058109 | 0.058109 | 0.0 | 1.66 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.03 Other | | 0.1468 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 141876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141876 -348.24417 -348.24417 -103.05044 410.94947 -306.6604 -413.44039 -348.24417 0 141900 -348.24526 -348.24526 13.449105 -1.7969387 25.239469 16.904783 -348.24526 0 142000 -348.24539 -348.24539 -2.2800322 -2.8708553 -7.553131 3.5838895 -348.24539 0 142100 -348.2454 -348.2454 0.22363546 -0.6023027 0.27141948 1.0017896 -348.2454 0 142200 -348.2454 -348.2454 -0.31704215 -1.1438164 0.27729632 -0.084606357 -348.2454 0 142300 -348.2454 -348.2454 0.0052577436 0.010927954 -0.039353883 0.04419916 -348.2454 0 142400 -348.2454 -348.2454 0.0012619275 0.021905948 0.020303575 -0.03842374 -348.2454 0 142500 -348.2454 -348.2454 0.0071050011 0.013814269 0.011985907 -0.0044851731 -348.2454 0 142510 -348.2454 -348.2454 0.0054401153 -0.0038081393 -0.0067433343 0.026871819 -348.2454 0 Loop time of 3.62143 on 1 procs for 634 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.244169443 -348.245395421 -348.245395421 Force two-norm initial, final = 0.819864 3.5864e-05 Force max component initial, final = 0.505949 3.28874e-05 Final line search alpha, max atom move = 1 3.28874e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2921 | 3.2921 | 3.2921 | 0.0 | 90.91 Neigh | 0.11676 | 0.11676 | 0.11676 | 0.0 | 3.22 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 1.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.03 Other | | 0.1515 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142510 -348.30706 -348.30706 -101.74287 465.15191 -361.24726 -409.13326 -348.30706 0 142600 -348.3083 -348.3083 6.8667451 22.696923 -10.394698 8.2980108 -348.3083 0 142700 -348.30832 -348.30832 -0.2205614 -0.6406879 0.11638205 -0.13737834 -348.30832 0 142800 -348.30832 -348.30832 0.56531433 0.84736672 -0.061204291 0.90978055 -348.30832 0 142900 -348.30832 -348.30832 0.0052091609 0.0045047847 0.00097754069 0.010145157 -348.30832 0 143000 -348.30832 -348.30832 0.0046972995 0.0029235401 0.0047412104 0.0064271479 -348.30832 0 143029 -348.30832 -348.30832 0.00033450194 0.00059512534 0.00026368122 0.00014469927 -348.30832 0 Loop time of 2.97058 on 1 procs for 519 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.307061678 -348.308317849 -348.308317849 Force two-norm initial, final = 0.890027 1.02211e-06 Force max component initial, final = 0.56917 7.27892e-07 Final line search alpha, max atom move = 1 7.27892e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6955 | 2.6955 | 2.6955 | 0.0 | 90.74 Neigh | 0.10061 | 0.10061 | 0.10061 | 0.0 | 3.39 Comm | 0.048995 | 0.048995 | 0.048995 | 0.0 | 1.65 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.03 Other | | 0.1243 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 143029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143029 -348.36052 -348.36052 -84.915062 494.1542 -404.04576 -344.85363 -348.36052 0 143100 -348.36149 -348.36149 -1.5010094 -1.1652464 0.85627026 -4.194052 -348.36149 0 143200 -348.3615 -348.3615 -0.22029241 -1.8284713 -3.6947196 4.8623136 -348.3615 0 143300 -348.3615 -348.3615 -1.6746944 -0.20579342 -3.2050078 -1.6132821 -348.3615 0 143400 -348.3615 -348.3615 0.020791887 -0.16867814 -0.034537981 0.26559178 -348.3615 0 143500 -348.3615 -348.3615 0.0080612844 0.00065480807 -0.1683637 0.19189274 -348.3615 0 143600 -348.3615 -348.3615 -0.011087324 -0.016513889 -0.012095569 -0.0046525153 -348.3615 0 143700 -348.3615 -348.3615 -0.00074183635 -0.00050743386 -0.00072240434 -0.00099567087 -348.3615 0 143784 -348.3615 -348.3615 5.7607742e-05 -0.00032695266 0.00021275432 0.00028702156 -348.3615 0 Loop time of 4.25402 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.3605192 -348.361503446 -348.361503446 Force two-norm initial, final = 0.89663 5.98452e-07 Force max component initial, final = 0.604595 3.99844e-07 Final line search alpha, max atom move = 1 3.99844e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.913 | 3.913 | 3.913 | 0.0 | 91.98 Neigh | 0.091545 | 0.091545 | 0.091545 | 0.0 | 2.15 Comm | 0.067601 | 0.067601 | 0.067601 | 0.0 | 1.59 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0014348 | 0.0014348 | 0.0014348 | 0.0 | 0.03 Other | | 0.1802 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 143784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143784 -348.39395 -348.39395 -53.009561 488.79144 -432.5497 -215.27043 -348.39395 0 143800 -348.39441 -348.39441 -4.3211635 -3.5115499 4.3663776 -13.818318 -348.39441 0 143900 -348.39446 -348.39446 0.76046789 6.8811299 3.9186631 -8.5183893 -348.39446 0 144000 -348.39447 -348.39447 -0.12413822 -3.3827221 0.724594 2.2857135 -348.39447 0 144100 -348.39447 -348.39447 -0.011700642 0.017181279 0.01255108 -0.064834284 -348.39447 0 144188 -348.39447 -348.39447 0.058512553 0.087398662 0.053411254 0.034727742 -348.39447 0 Loop time of 2.34948 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.393946149 -348.394466562 -348.394466562 Force two-norm initial, final = 0.844663 0.000178991 Force max component initial, final = 0.597981 0.000106877 Final line search alpha, max atom move = 1 0.000106877 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1016 | 2.1016 | 2.1016 | 0.0 | 89.45 Neigh | 0.10999 | 0.10999 | 0.10999 | 0.0 | 4.68 Comm | 0.040374 | 0.040374 | 0.040374 | 0.0 | 1.72 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.09659 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 144188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144188 -348.39677 -348.39677 -4.2717029 448.62083 -442.2133 -19.222642 -348.39677 0 144200 -348.39697 -348.39697 -1.6657217 -4.9435242 -2.4662319 2.4125909 -348.39697 0 144300 -348.39698 -348.39698 0.21148394 3.1153814 -2.855554 0.3746245 -348.39698 0 144400 -348.39698 -348.39698 -1.202058 0.23269405 -1.5012643 -2.3376037 -348.39698 0 144500 -348.39698 -348.39698 -0.066662844 0.37338287 -0.16002645 -0.41334495 -348.39698 0 144600 -348.39698 -348.39698 -0.00023296538 0.08436878 0.062694114 -0.14776179 -348.39698 0 144700 -348.39698 -348.39698 0.057300385 0.028911863 0.054693104 0.088296189 -348.39698 0 144800 -348.39698 -348.39698 -0.0044241908 0.018121902 -0.018197029 -0.013197445 -348.39698 0 144825 -348.39698 -348.39698 0.0010126205 0.017213867 -0.01041538 -0.0037606247 -348.39698 0 Loop time of 3.55183 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.39676962 -348.396980548 -348.396980548 Force two-norm initial, final = 0.771367 2.5228e-05 Force max component initial, final = 0.548808 2.1051e-05 Final line search alpha, max atom move = 1 2.1051e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3025 | 3.3025 | 3.3025 | 0.0 | 92.98 Neigh | 0.041026 | 0.041026 | 0.041026 | 0.0 | 1.16 Comm | 0.054969 | 0.054969 | 0.054969 | 0.0 | 1.55 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.03 Other | | 0.1519 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144825 -348.36064 -348.36064 61.052965 372.23542 -430.86497 241.78845 -348.36064 0 144900 -348.36118 -348.36118 -3.4307292 7.4214994 -5.6460471 -12.06764 -348.36118 0 145000 -348.3612 -348.3612 0.48301312 2.8040808 3.9892081 -5.3442495 -348.3612 0 145100 -348.3612 -348.3612 -0.52329523 -1.2007512 -0.92078416 0.55164967 -348.3612 0 145200 -348.3612 -348.3612 0.0368298 -0.33894446 0.061709055 0.38772481 -348.3612 0 145300 -348.3612 -348.3612 0.16724162 0.14727028 0.21605515 0.13839943 -348.3612 0 145400 -348.3612 -348.3612 -0.0012957666 -0.0013214605 0.016097661 -0.018663501 -348.3612 0 145500 -348.3612 -348.3612 -0.0043582913 -0.0037981588 -0.005400603 -0.0038761121 -348.3612 0 145535 -348.3612 -348.3612 -1.3354835e-06 0.00015348104 -0.00010792639 -4.9561105e-05 -348.3612 0 Loop time of 4.01171 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.360643903 -348.361199447 -348.361199447 Force two-norm initial, final = 0.762322 5.74631e-07 Force max component initial, final = 0.527084 1.87719e-07 Final line search alpha, max atom move = 1 1.87719e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6815 | 3.6815 | 3.6815 | 0.0 | 91.77 Neigh | 0.094734 | 0.094734 | 0.094734 | 0.0 | 2.36 Comm | 0.0646 | 0.0646 | 0.0646 | 0.0 | 1.61 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.03 Other | | 0.1692 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 145535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145535 -348.28177 -348.28177 129.44886 263.79908 -401.41916 525.96666 -348.28177 0 145600 -348.28363 -348.28363 6.9761897 40.209861 -27.016294 7.7350024 -348.28363 0 145700 -348.28368 -348.28368 -0.71709195 0.11931169 -2.1444587 -0.12612879 -348.28368 0 145800 -348.28368 -348.28368 -0.59456456 0.35368169 -0.90617119 -1.2312042 -348.28368 0 145900 -348.28368 -348.28368 0.78966457 0.093128914 0.72063599 1.5552288 -348.28368 0 146000 -348.28368 -348.28368 0.23568491 0.68882166 0.093016179 -0.074783094 -348.28368 0 146100 -348.28368 -348.28368 -0.00041132797 0.017703709 0.062652591 -0.081590283 -348.28368 0 146200 -348.28368 -348.28368 -0.015822749 0.030547286 0.067331046 -0.14534658 -348.28368 0 146300 -348.28368 -348.28368 -5.1648134e-07 6.6088671e-05 -5.596843e-05 -1.1669685e-05 -348.28368 0 146301 -348.28368 -348.28368 -7.3138972e-06 -0.00046636121 -0.00069380105 0.0011382206 -348.28368 0 Loop time of 4.34081 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.281774583 -348.283680278 -348.283680278 Force two-norm initial, final = 0.892898 1.73121e-06 Force max component initial, final = 0.643462 1.39232e-06 Final line search alpha, max atom move = 1 1.39232e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9733 | 3.9733 | 3.9733 | 0.0 | 91.53 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 2.61 Comm | 0.070518 | 0.070518 | 0.070518 | 0.0 | 1.62 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.03 Other | | 0.182 | | | 4.19 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: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 146301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146301 -348.16226 -348.16226 198.63983 138.20679 -355.61358 813.32628 -348.16226 0 146400 -348.16644 -348.16644 -35.829339 -31.894338 -46.700713 -28.892964 -348.16644 0 146500 -348.16647 -348.16647 -1.6321755 -5.4722448 -0.42348044 0.99919868 -348.16647 0 146600 -348.16647 -348.16647 -0.03723244 -2.8813172 3.5821259 -0.81250606 -348.16647 0 146700 -348.16647 -348.16647 -0.18493002 -0.16389262 -0.28334914 -0.10754829 -348.16647 0 146800 -348.16647 -348.16647 -0.052706868 -0.0014431301 -0.20269231 0.046014836 -348.16647 0 146900 -348.16647 -348.16647 -0.011528813 -0.0027506845 -0.017610064 -0.014225691 -348.16647 0 147000 -348.16647 -348.16647 0.0063577073 0.0069688559 0.0061213186 0.0059829475 -348.16647 0 147100 -348.16647 -348.16647 -5.9277685e-08 1.0661921e-06 4.5518819e-07 -1.6992134e-06 -348.16647 0 147200 -348.16647 -348.16647 -7.9535221e-08 -4.8727149e-08 -1.1616924e-07 -7.3709278e-08 -348.16647 0 147299 -348.16647 -348.16647 5.6255153e-09 7.5067439e-09 1.3748812e-08 -4.3790095e-09 -348.16647 0 Loop time of 5.65839 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162262956 -348.166467607 -348.166467607 Force two-norm initial, final = 1.13867 3.48916e-11 Force max component initial, final = 0.995142 1.68291e-11 Final line search alpha, max atom move = 1 1.68291e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1768 | 5.1768 | 5.1768 | 0.0 | 91.49 Neigh | 0.15061 | 0.15061 | 0.15061 | 0.0 | 2.66 Comm | 0.091784 | 0.091784 | 0.091784 | 0.0 | 1.62 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.03 Other | | 0.237 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147299 -348.0097 -348.0097 257.83998 7.7959079 -301.22899 1066.953 -348.0097 0 147300 -348.01015 -348.01015 -175.75319 -149.52463 -212.93504 -164.79992 -348.01015 0 147400 -348.01651 -348.01651 5.9925707 -10.628276 1.5203439 27.085644 -348.01651 0 147500 -348.01658 -348.01658 1.2714101 1.6093184 0.2300894 1.9748226 -348.01658 0 147600 -348.01658 -348.01658 -0.83673122 1.4482287 0.39603368 -4.354456 -348.01658 0 147700 -348.01658 -348.01658 -0.75684182 0.049531624 -1.5457306 -0.77432644 -348.01658 0 147800 -348.01658 -348.01658 -0.18080682 0.034962871 -0.13867097 -0.43871235 -348.01658 0 147900 -348.01658 -348.01658 -0.071268653 -0.066978634 -0.075882787 -0.070944539 -348.01658 0 148000 -348.01658 -348.01658 -0.041760639 -0.082301427 -0.083744751 0.040764262 -348.01658 0 148100 -348.01658 -348.01658 0.00017005367 0.011402086 0.0022999045 -0.013191829 -348.01658 0 148200 -348.01658 -348.01658 0.022482524 0.028455118 0.01813203 0.020860425 -348.01658 0 148300 -348.01658 -348.01658 0.00314048 0.0088382138 0.0076570698 -0.0070738437 -348.01658 0 148400 -348.01658 -348.01658 0.0011084477 0.0013627815 0.0014373959 0.00052516578 -348.01658 0 148500 -348.01658 -348.01658 -0.00015614725 0.0001120126 -4.1809051e-05 -0.00053864531 -348.01658 0 148511 -348.01658 -348.01658 -0.00024791387 -1.5241636e-05 -0.00041917956 -0.00030932042 -348.01658 0 Loop time of 6.86745 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.009699161 -348.016584543 -348.016584543 Force two-norm initial, final = 1.41049 7.66196e-07 Force max component initial, final = 1.30573 5.13196e-07 Final line search alpha, max atom move = 1 5.13196e-07 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2685 | 6.2685 | 6.2685 | 0.0 | 91.28 Neigh | 0.19572 | 0.19572 | 0.19572 | 0.0 | 2.85 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 1.63 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.01 Modify | 0.0022905 | 0.0022905 | 0.0022905 | 0.0 | 0.03 Other | | 0.2884 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 124 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148511 -347.835 -347.835 300.58148 -111.51152 -245.31008 1258.566 -347.835 0 148600 -347.84409 -347.84409 -7.1049477 -31.607984 -5.8555846 16.148726 -347.84409 0 148700 -347.8442 -347.8442 -4.9043459 -6.0653124 13.262877 -21.910603 -347.8442 0 148800 -347.8442 -347.8442 1.3929315 1.6270886 0.47923949 2.0724666 -347.8442 0 148900 -347.8442 -347.8442 0.33876956 0.26163989 0.90472499 -0.1500562 -347.8442 0 149000 -347.8442 -347.8442 0.21169328 0.51841972 -0.021272173 0.13793229 -347.8442 0 149100 -347.8442 -347.8442 -0.03615421 0.36789621 0.33309155 -0.80945039 -347.8442 0 149200 -347.8442 -347.8442 -0.10500324 -0.13512608 0.0081842419 -0.18806788 -347.8442 0 149300 -347.8442 -347.8442 -0.01285611 -0.025659856 0.0093247513 -0.022233226 -347.8442 0 149400 -347.8442 -347.8442 0.010898866 0.02427537 -0.0035964813 0.012017711 -347.8442 0 149500 -347.8442 -347.8442 0.001629509 -0.0024074687 0.0039421217 0.0033538739 -347.8442 0 149506 -347.8442 -347.8442 0.0020635043 0.0040645982 0.0037987862 -0.0016728717 -347.8442 0 Loop time of 5.69897 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.835002583 -347.844200541 -347.844200541 Force two-norm initial, final = 1.63838 7.76105e-06 Force max component initial, final = 1.54064 4.97787e-06 Final line search alpha, max atom move = 1 4.97787e-06 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.167 | 5.167 | 5.167 | 0.0 | 90.66 Neigh | 0.19826 | 0.19826 | 0.19826 | 0.0 | 3.48 Comm | 0.094477 | 0.094477 | 0.094477 | 0.0 | 1.66 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.01 Modify | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.03 Other | | 0.237 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149506 -347.64982 -347.64982 325.40132 -206.24982 -192.99355 1375.4473 -347.64982 0 149600 -347.66033 -347.66033 -13.055506 -4.5039458 4.7775673 -39.440141 -347.66033 0 149700 -347.66039 -347.66039 -7.4897825 -2.9099838 -8.2782217 -11.281142 -347.66039 0 149800 -347.6604 -347.6604 0.23665617 0.84055599 1.0209181 -1.1515056 -347.6604 0 149900 -347.6604 -347.6604 0.31338215 0.13672464 0.75258406 0.050837735 -347.6604 0 150000 -347.6604 -347.6604 0.0067660759 0.0044360384 0.01373149 0.0021306988 -347.6604 0 150100 -347.6604 -347.6604 0.0021141801 0.022715907 0.0067317656 -0.023105132 -347.6604 0 150120 -347.6604 -347.6604 -0.01276356 -0.01864971 -0.024233882 0.0045929124 -347.6604 0 Loop time of 3.55576 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.649820763 -347.660397195 -347.660397195 Force two-norm initial, final = 1.78642 4.5809e-05 Force max component initial, final = 1.68424 2.96854e-05 Final line search alpha, max atom move = 1 2.96854e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1913 | 3.1913 | 3.1913 | 0.0 | 89.75 Neigh | 0.15532 | 0.15532 | 0.15532 | 0.0 | 4.37 Comm | 0.060757 | 0.060757 | 0.060757 | 0.0 | 1.71 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.03 Other | | 0.1469 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150120 -347.46454 -347.46454 331.50042 -273.23888 -147.54657 1415.2867 -347.46454 0 150200 -347.47523 -347.47523 4.6772158 5.6710392 7.4743999 0.88620824 -347.47523 0 150300 -347.47538 -347.47538 0.27449767 0.20176691 -3.5984944 4.2202205 -347.47538 0 150400 -347.47538 -347.47538 2.6780373 0.35881363 4.7334153 2.9418829 -347.47538 0 150500 -347.47538 -347.47538 -0.1443311 0.21931197 0.085013665 -0.73731894 -347.47538 0 150600 -347.47538 -347.47538 0.37444615 -0.092412014 0.61260009 0.60315038 -347.47538 0 150700 -347.47538 -347.47538 -0.029717984 -0.023891825 0.0069823282 -0.072244455 -347.47538 0 150800 -347.47538 -347.47538 0.035505087 0.055144395 0.05103737 0.0003334955 -347.47538 0 150900 -347.47538 -347.47538 0.00076654724 0.00036779768 0.002294657 -0.00036281291 -347.47538 0 151000 -347.47538 -347.47538 0.0019523635 0.0025343016 0.00087011686 0.0024526722 -347.47538 0 151087 -347.47538 -347.47538 -0.0034926505 -0.0049686917 0.0010360596 -0.0065453194 -347.47538 0 Loop time of 5.58015 on 1 procs for 967 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.464542026 -347.475379879 -347.475379879 Force two-norm initial, final = 1.8419 1.07045e-05 Force max component initial, final = 1.73364 8.01616e-06 Final line search alpha, max atom move = 1 8.01616e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0151 | 5.0151 | 5.0151 | 0.0 | 89.87 Neigh | 0.23647 | 0.23647 | 0.23647 | 0.0 | 4.24 Comm | 0.094967 | 0.094967 | 0.094967 | 0.0 | 1.70 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.03 Other | | 0.2314 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 151087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151087 -347.28745 -347.28745 320.55612 -311.10153 -109.65139 1382.4213 -347.28745 0 151100 -347.29587 -347.29587 125.86621 143.33499 298.30166 -64.038026 -347.29587 0 151200 -347.29755 -347.29755 4.6953423 1.3598719 4.3535562 8.3725988 -347.29755 0 151300 -347.29756 -347.29756 -4.3483692 -3.4010439 -5.3419591 -4.3021046 -347.29756 0 151400 -347.29756 -347.29756 -0.50954222 -1.5016405 0.37920387 -0.40619 -347.29756 0 151500 -347.29756 -347.29756 -0.065941708 -0.075633298 -0.39927842 0.27708659 -347.29756 0 151600 -347.29756 -347.29756 -0.0046677667 -0.040757321 -0.060741241 0.087495262 -347.29756 0 151700 -347.29756 -347.29756 0.0079001549 0.0076284019 0.015831834 0.00024022913 -347.29756 0 151800 -347.29756 -347.29756 3.0693924e-05 -0.0024703615 0.0032250398 -0.00066259652 -347.29756 0 151900 -347.29756 -347.29756 4.2441401e-06 3.5238736e-06 2.4849038e-06 6.723643e-06 -347.29756 0 151956 -347.29756 -347.29756 -5.6346279e-10 -6.9097636e-10 5.1655083e-09 -6.1649203e-09 -347.29756 0 Loop time of 4.91944 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.287451954 -347.297558299 -347.297558299 Force two-norm initial, final = 1.80548 2.94027e-11 Force max component initial, final = 1.69403 7.55338e-12 Final line search alpha, max atom move = 1 7.55338e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5015 | 4.5015 | 4.5015 | 0.0 | 91.50 Neigh | 0.1287 | 0.1287 | 0.1287 | 0.0 | 2.62 Comm | 0.079713 | 0.079713 | 0.079713 | 0.0 | 1.62 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0016901 | 0.0016901 | 0.0016901 | 0.0 | 0.03 Other | | 0.2075 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 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 : 151956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151956 -347.1246 -347.1246 298.47257 -320.56928 -80.394094 1296.3811 -347.1246 0 152000 -347.13294 -347.13294 -13.966272 -15.489698 -9.1728491 -17.236268 -347.13294 0 152100 -347.1333 -347.1333 -10.872776 -20.12473 -12.531387 0.03778969 -347.1333 0 152200 -347.1333 -347.1333 1.0314425 0.63927665 2.0625667 0.39248421 -347.1333 0 152300 -347.1333 -347.1333 -1.7241841 -1.6834049 -2.1897132 -1.2994343 -347.1333 0 152400 -347.1333 -347.1333 0.07197427 0.031745525 0.068565145 0.11561214 -347.1333 0 152500 -347.1333 -347.1333 -0.012377509 -0.12079284 0.044619944 0.039040364 -347.1333 0 152600 -347.1333 -347.1333 -0.0029343197 -0.0020715731 -0.0018904016 -0.0048409844 -347.1333 0 152700 -347.1333 -347.1333 -1.60719e-05 0.00018282576 0.00015792183 -0.00038896329 -347.1333 0 152800 -347.1333 -347.1333 -6.8114371e-09 -2.5855723e-08 -7.1860469e-08 7.7281881e-08 -347.1333 0 152900 -347.1333 -347.1333 1.5145158e-09 -8.3743926e-09 8.4871348e-09 4.4308053e-09 -347.1333 0 152955 -347.1333 -347.1333 -1.4292638e-09 -6.4207246e-10 2.0301152e-10 -3.8487304e-09 -347.1333 0 Loop time of 5.69159 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 = -347.124596713 -347.133303622 -347.133303622 Force two-norm initial, final = 1.69839 6.17432e-12 Force max component initial, final = 1.58921 4.71749e-12 Final line search alpha, max atom move = 1 4.71749e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1769 | 5.1769 | 5.1769 | 0.0 | 90.96 Neigh | 0.17977 | 0.17977 | 0.17977 | 0.0 | 3.16 Comm | 0.093735 | 0.093735 | 0.093735 | 0.0 | 1.65 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.01 Modify | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.03 Other | | 0.2389 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 152955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152955 -346.98018 -346.98018 266.93832 -308.04428 -57.664191 1166.5234 -346.98018 0 153000 -346.98693 -346.98693 -18.704855 -32.249894 3.2729821 -27.137654 -346.98693 0 153100 -346.98711 -346.98711 -1.2442675 -3.4427689 -11.627423 11.337389 -346.98711 0 153200 -346.98713 -346.98713 -2.1599799 0.46594863 2.1655864 -9.1114748 -346.98713 0 153300 -346.98713 -346.98713 0.98654163 2.1933655 0.64174768 0.12451172 -346.98713 0 153400 -346.98713 -346.98713 -0.0032084591 0.0043453985 -0.010751955 -0.0032188213 -346.98713 0 153469 -346.98713 -346.98713 0.0176782 0.032556623 -0.010567909 0.031045885 -346.98713 0 Loop time of 3.12007 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.980179488 -346.987129049 -346.987129049 Force two-norm initial, final = 1.5326 5.93454e-05 Force max component initial, final = 1.43054 3.99454e-05 Final line search alpha, max atom move = 1 3.99454e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6696 | 2.6696 | 2.6696 | 0.0 | 85.56 Neigh | 0.26665 | 0.26665 | 0.26665 | 0.0 | 8.55 Comm | 0.059318 | 0.059318 | 0.059318 | 0.0 | 1.90 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.03 Other | | 0.1233 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 170 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 : 153469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153469 -346.85696 -346.85696 229.74722 -277.30997 -40.858828 1007.4105 -346.85696 0 153500 -346.86182 -346.86182 83.784712 89.484378 114.81854 47.051214 -346.86182 0 153600 -346.86208 -346.86208 6.3361592 4.166731 0.55744979 14.284297 -346.86208 0 153700 -346.86209 -346.86209 -1.0795943 -0.32557162 -0.96829171 -1.9449195 -346.86209 0 153800 -346.86209 -346.86209 -1.484256 -1.074085 -1.8573628 -1.5213201 -346.86209 0 153900 -346.86209 -346.86209 -0.00068580314 0.024141762 -0.082409419 0.056210248 -346.86209 0 154000 -346.86209 -346.86209 -0.0058964571 -0.0071829522 -0.01370185 0.0031954313 -346.86209 0 154100 -346.86209 -346.86209 -0.0081069786 -0.0037893041 -0.0080680372 -0.012463594 -346.86209 0 154161 -346.86209 -346.86209 -0.00011650418 -5.4949303e-05 -0.00012530466 -0.00016925857 -346.86209 0 Loop time of 3.97663 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.856959967 -346.862087272 -346.862087272 Force two-norm initial, final = 1.32615 3.6932e-07 Force max component initial, final = 1.23583 2.07622e-07 Final line search alpha, max atom move = 1 2.07622e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5905 | 3.5905 | 3.5905 | 0.0 | 90.29 Neigh | 0.15244 | 0.15244 | 0.15244 | 0.0 | 3.83 Comm | 0.066667 | 0.066667 | 0.066667 | 0.0 | 1.68 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.03 Other | | 0.1654 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 97 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154161 -346.75671 -346.75671 187.43985 -234.95741 -28.205345 825.4823 -346.75671 0 154200 -346.75993 -346.75993 -0.20272652 -33.151692 20.182637 12.360876 -346.75993 0 154300 -346.76014 -346.76014 -4.3984731 -7.442619 -0.94508706 -4.8077134 -346.76014 0 154400 -346.76014 -346.76014 -2.1639988 -3.7077962 -1.3182171 -1.4659831 -346.76014 0 154500 -346.76014 -346.76014 -0.43985462 -1.4937369 -0.4875831 0.66175615 -346.76014 0 154600 -346.76014 -346.76014 0.1198671 0.16786509 0.47393317 -0.28219697 -346.76014 0 154700 -346.76014 -346.76014 -0.16596074 -0.1802784 -0.19181017 -0.12579367 -346.76014 0 154800 -346.76014 -346.76014 0.012202896 0.056481731 0.053374491 -0.073247533 -346.76014 0 154844 -346.76014 -346.76014 0.010352412 -0.0088589851 -0.01147678 0.051393002 -346.76014 0 Loop time of 3.88721 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.7567109 -346.760139805 -346.760139805 Force two-norm initial, final = 1.08874 7.05611e-05 Force max component initial, final = 1.01296 6.30616e-05 Final line search alpha, max atom move = 1 6.30616e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5407 | 3.5407 | 3.5407 | 0.0 | 91.08 Neigh | 0.11771 | 0.11771 | 0.11771 | 0.0 | 3.03 Comm | 0.063829 | 0.063829 | 0.063829 | 0.0 | 1.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.001277 | 0.001277 | 0.001277 | 0.0 | 0.03 Other | | 0.1635 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154844 -346.68051 -346.68051 142.93182 -183.24926 -18.262719 630.30743 -346.68051 0 154900 -346.68244 -346.68244 20.278498 3.0207302 48.603349 9.2114161 -346.68244 0 155000 -346.6825 -346.6825 0.83803765 5.3750049 1.4346416 -4.2955335 -346.6825 0 155100 -346.68251 -346.68251 2.2561093 3.780901 0.24165918 2.7457676 -346.68251 0 155200 -346.68251 -346.68251 -2.4094373 -1.8830845 -5.2892594 -0.055968119 -346.68251 0 155300 -346.68251 -346.68251 -0.36486382 -2.0050164 0.091435103 0.81898985 -346.68251 0 155400 -346.68251 -346.68251 0.14771084 0.22469685 0.18121276 0.037222901 -346.68251 0 155500 -346.68251 -346.68251 0.0064723678 0.0059393913 0.0062682046 0.0072095075 -346.68251 0 155600 -346.68251 -346.68251 -0.0001289863 -0.0006641297 -0.00067430714 0.00095147794 -346.68251 0 155700 -346.68251 -346.68251 2.582809e-07 -2.7432154e-07 7.074634e-07 3.4170083e-07 -346.68251 0 155732 -346.68251 -346.68251 3.4638553e-09 2.7705214e-08 2.265764e-08 -3.9971289e-08 -346.68251 0 Loop time of 5.02927 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.680505752 -346.682507538 -346.682507538 Force two-norm initial, final = 0.83241 1.00238e-10 Force max component initial, final = 0.77365 4.90597e-11 Final line search alpha, max atom move = 1 4.90597e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6042 | 4.6042 | 4.6042 | 0.0 | 91.55 Neigh | 0.12987 | 0.12987 | 0.12987 | 0.0 | 2.58 Comm | 0.08106 | 0.08106 | 0.08106 | 0.0 | 1.61 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.03 Other | | 0.2121 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 83 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 : 155732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155732 -346.62897 -346.62897 98.167032 -123.64557 -10.314577 428.46124 -346.62897 0 155800 -346.62988 -346.62988 -17.915561 -12.572571 -33.315911 -7.8582005 -346.62988 0 155900 -346.6299 -346.6299 0.5391774 0.32513091 -1.0325514 2.3249527 -346.6299 0 156000 -346.6299 -346.6299 0.010833326 -0.66761267 0.76965822 -0.069545577 -346.6299 0 156100 -346.6299 -346.6299 -0.0092909844 -0.029028329 -0.0052711165 0.0064264928 -346.6299 0 156200 -346.6299 -346.6299 0.014366378 0.011043707 0.047230508 -0.015175081 -346.6299 0 156300 -346.6299 -346.6299 0.0012594414 0.010488303 0.013018176 -0.019728155 -346.6299 0 156400 -346.6299 -346.6299 -0.0046295746 -0.0052193882 0.0057961137 -0.014465449 -346.6299 0 156500 -346.6299 -346.6299 -0.0071868617 -0.0049112904 -0.01041651 -0.0062327845 -346.6299 0 156546 -346.6299 -346.6299 0.00034655978 -0.00017014515 0.00037772356 0.00083210092 -346.6299 0 Loop time of 4.56898 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.62896697 -346.629899718 -346.629899718 Force two-norm initial, final = 0.565497 1.27697e-06 Force max component initial, final = 0.526003 1.02151e-06 Final line search alpha, max atom move = 1 1.02151e-06 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2057 | 4.2057 | 4.2057 | 0.0 | 92.05 Neigh | 0.093789 | 0.093789 | 0.093789 | 0.0 | 2.05 Comm | 0.072988 | 0.072988 | 0.072988 | 0.0 | 1.60 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.03 Other | | 0.1946 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 156546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156546 -346.6024 -346.6024 49.587737 -66.414581 -5.4204867 220.59828 -346.6024 0 156600 -346.60265 -346.60265 8.6436135 14.852892 -4.980849 16.058797 -346.60265 0 156700 -346.60266 -346.60266 0.40082039 0.74309224 0.44186025 0.017508673 -346.60266 0 156800 -346.60266 -346.60266 -0.71749176 -1.273655 -0.62441374 -0.25440655 -346.60266 0 156900 -346.60266 -346.60266 0.34823364 0.49150093 0.20714177 0.34605822 -346.60266 0 157000 -346.60266 -346.60266 -0.013246305 -0.014890971 -0.033461416 0.0086134728 -346.60266 0 157100 -346.60266 -346.60266 -0.010390066 -0.054087632 0.017836731 0.0050807037 -346.60266 0 157200 -346.60266 -346.60266 -9.7913796e-05 -0.00011623297 0.00042205477 -0.00059956319 -346.60266 0 157300 -346.60266 -346.60266 -0.0025997152 -0.0038069919 -0.0033578527 -0.00063430092 -346.60266 0 157400 -346.60266 -346.60266 -0.00074759622 0.00087213951 -0.0033560595 0.00024113133 -346.60266 0 157436 -346.60266 -346.60266 -0.0023673208 -0.0015766189 -0.0011547901 -0.0043705535 -346.60266 0 Loop time of 4.96533 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 = -346.602395015 -346.602656924 -346.602656924 Force two-norm initial, final = 0.292558 6.89055e-06 Force max component initial, final = 0.270855 5.36619e-06 Final line search alpha, max atom move = 1 5.36619e-06 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.594 | 4.594 | 4.594 | 0.0 | 92.52 Neigh | 0.078548 | 0.078548 | 0.078548 | 0.0 | 1.58 Comm | 0.078326 | 0.078326 | 0.078326 | 0.0 | 1.58 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.01 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.03 Other | | 0.2124 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157436 -346.6009 -346.6009 2.9344004 -4.8902549 0.016532081 13.676924 -346.6009 0 157500 -346.60092 -346.60092 -0.58007957 2.2670402 -2.7254375 -1.2818414 -346.60092 0 157600 -346.60092 -346.60092 1.8064386 2.1005916 2.5345509 0.78417318 -346.60092 0 157700 -346.60092 -346.60092 0.94311725 1.5684849 0.37102895 0.88983789 -346.60092 0 157800 -346.60092 -346.60092 -0.0015752524 0.027864658 0.017778446 -0.050368861 -346.60092 0 157900 -346.60092 -346.60092 -0.00045108468 -0.0073919953 -0.0038695519 0.0099082932 -346.60092 0 157978 -346.60092 -346.60092 -0.0030630454 -0.0064511291 0.0030783084 -0.0058163157 -346.60092 0 Loop time of 2.99064 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.60090426 -346.60092211 -346.60092211 Force two-norm initial, final = 0.0263552 1.34791e-05 Force max component initial, final = 0.016794 7.92143e-06 Final line search alpha, max atom move = 1 7.92143e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7989 | 2.7989 | 2.7989 | 0.0 | 93.59 Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 0.52 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 1.53 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.03 Other | | 0.1293 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 157978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157978 -346.62452 -346.62452 -43.174085 57.137758 3.4134545 -190.07347 -346.62452 0 158000 -346.6247 -346.6247 -4.6565182 -6.0141233 -4.9602028 -2.9952285 -346.6247 0 158100 -346.62472 -346.62472 -2.1066745 -2.1930288 -3.0532774 -1.0737172 -346.62472 0 158200 -346.62473 -346.62473 -0.10988689 -1.3340082 -1.2091344 2.2134819 -346.62473 0 158300 -346.62473 -346.62473 -0.31936902 1.319285 -0.66957602 -1.607816 -346.62473 0 158400 -346.62473 -346.62473 0.22142416 0.28442765 0.10223225 0.27761257 -346.62473 0 158500 -346.62473 -346.62473 -0.00094108534 0.0059331594 0.0029052279 -0.011661643 -346.62473 0 158545 -346.62473 -346.62473 0.0031238787 0.0035308536 0.0048568123 0.00098397029 -346.62473 0 Loop time of 3.18991 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.624523959 -346.624725727 -346.624725727 Force two-norm initial, final = 0.252123 1.00972e-05 Force max component initial, final = 0.233393 5.96346e-06 Final line search alpha, max atom move = 1 5.96346e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9369 | 2.9369 | 2.9369 | 0.0 | 92.07 Neigh | 0.065537 | 0.065537 | 0.065537 | 0.0 | 2.05 Comm | 0.050856 | 0.050856 | 0.050856 | 0.0 | 1.59 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.03 Other | | 0.1353 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 158545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158545 -346.67311 -346.67311 -88.599424 114.2183 8.4327635 -388.44933 -346.67311 0 158600 -346.67389 -346.67389 7.7902735 15.869712 -8.7837257 16.284834 -346.67389 0 158700 -346.67391 -346.67391 0.69166405 -3.8293345 2.7597103 3.1446164 -346.67391 0 158800 -346.67391 -346.67391 0.58871304 0.058915832 0.65961052 1.0476128 -346.67391 0 158900 -346.67391 -346.67391 -0.11111009 -0.083569601 -0.15993582 -0.089824835 -346.67391 0 159000 -346.67391 -346.67391 -0.13007617 -0.088146334 -0.10029179 -0.20179038 -346.67391 0 159100 -346.67391 -346.67391 0.021823511 0.058940943 0.043446275 -0.036916686 -346.67391 0 159200 -346.67391 -346.67391 0.034884231 -0.0040550364 0.015835569 0.092872161 -346.67391 0 159300 -346.67391 -346.67391 0.19668089 0.061031883 0.20169842 0.32731236 -346.67391 0 159400 -346.67391 -346.67391 0.00079226253 -0.00457081 -0.0033680968 0.010315694 -346.67391 0 159500 -346.67391 -346.67391 -0.00015409469 0.0001001368 5.5304071e-05 -0.00061772493 -346.67391 0 159600 -346.67391 -346.67391 -2.0364081e-06 0.00012704433 -0.00017873973 4.5586169e-05 -346.67391 0 159700 -346.67391 -346.67391 3.6284605e-08 6.2919938e-08 1.9090217e-08 2.6843661e-08 -346.67391 0 159720 -346.67391 -346.67391 1.9612316e-09 1.2541925e-08 -5.7092422e-09 -9.489877e-10 -346.67391 0 Loop time of 6.56463 on 1 procs for 1175 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.673111709 -346.673910626 -346.673910626 Force two-norm initial, final = 0.513389 2.93541e-11 Force max component initial, final = 0.476952 1.53967e-11 Final line search alpha, max atom move = 1 1.53967e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0749 | 6.0749 | 6.0749 | 0.0 | 92.54 Neigh | 0.10345 | 0.10345 | 0.10345 | 0.0 | 1.58 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 1.57 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.01 Modify | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.03 Other | | 0.2807 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159720 -346.74637 -346.74637 -131.61368 167.10146 16.162279 -578.10478 -346.74637 0 159800 -346.74812 -346.74812 -8.1204023 -9.4008619 -24.419614 9.4592688 -346.74812 0 159900 -346.74814 -346.74814 0.51819856 3.787179 0.6852572 -2.9178406 -346.74814 0 160000 -346.74814 -346.74814 -0.2569301 -0.36356432 -0.97786153 0.57063553 -346.74814 0 160100 -346.74814 -346.74814 0.075184446 0.049623776 0.062822549 0.11310701 -346.74814 0 160200 -346.74814 -346.74814 0.028021353 0.024770011 0.092233967 -0.032939918 -346.74814 0 160300 -346.74814 -346.74814 -0.024150391 -0.032133541 -0.039808512 -0.0005091201 -346.74814 0 160400 -346.74814 -346.74814 0.0011197973 0.0015689925 0.0038452018 -0.0020548023 -346.74814 0 160500 -346.74814 -346.74814 -1.2601632e-05 -2.2842174e-05 -3.1063328e-06 -1.185639e-05 -346.74814 0 160600 -346.74814 -346.74814 -8.5755344e-09 -2.8498419e-10 -1.1904024e-08 -1.3537595e-08 -346.74814 0 160615 -346.74814 -346.74814 4.1643627e-08 -4.1828454e-09 5.934825e-08 6.9765476e-08 -346.74814 0 Loop time of 5.07855 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.746366307 -346.748144275 -346.748144275 Force two-norm initial, final = 0.76301 1.12909e-10 Force max component initial, final = 0.709729 8.56527e-11 Final line search alpha, max atom move = 1 8.56527e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6364 | 4.6364 | 4.6364 | 0.0 | 91.29 Neigh | 0.14361 | 0.14361 | 0.14361 | 0.0 | 2.83 Comm | 0.082757 | 0.082757 | 0.082757 | 0.0 | 1.63 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.03 Other | | 0.2137 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51864 ave 51864 max 51864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51864 Ave neighs/atom = 447.103 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160615 -346.84371 -346.84371 -171.55489 214.33646 26.664696 -755.66581 -346.84371 0 160700 -346.84676 -346.84676 -2.5610381 -11.151068 6.9249338 -3.4569798 -346.84676 0 160800 -346.84679 -346.84679 -1.0279099 -1.8991889 -2.1832128 0.99867197 -346.84679 0 160900 -346.84679 -346.84679 -0.37221359 -0.20398748 -1.1938938 0.28124055 -346.84679 0 161000 -346.84679 -346.84679 -0.54348776 -1.0757702 0.53540288 -1.0900959 -346.84679 0 161100 -346.84679 -346.84679 0.0091642618 0.08829919 -0.022523474 -0.038282931 -346.84679 0 161200 -346.84679 -346.84679 -0.016250388 -0.022408931 -0.029395574 0.0030533408 -346.84679 0 161300 -346.84679 -346.84679 0.0041771974 0.00085120572 -0.0048528065 0.016533193 -346.84679 0 161400 -346.84679 -346.84679 4.0004717e-05 -0.00059468573 0.0011803813 -0.00046568141 -346.84679 0 161500 -346.84679 -346.84679 6.9390547e-08 1.9053816e-06 -1.4908503e-06 -2.0635967e-07 -346.84679 0 161600 -346.84679 -346.84679 1.1053438e-08 1.648433e-08 9.1398352e-09 7.53615e-09 -346.84679 0 161658 -346.84679 -346.84679 -2.0839985e-08 -1.77322e-08 -2.0934613e-08 -2.3853141e-08 -346.84679 0 Loop time of 5.89327 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.843707938 -346.846792158 -346.846792158 Force two-norm initial, final = 0.996277 4.50268e-11 Force max component initial, final = 0.927545 2.92801e-11 Final line search alpha, max atom move = 1 2.92801e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3962 | 5.3962 | 5.3962 | 0.0 | 91.57 Neigh | 0.14951 | 0.14951 | 0.14951 | 0.0 | 2.54 Comm | 0.095344 | 0.095344 | 0.095344 | 0.0 | 1.62 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.01 Modify | 0.0019996 | 0.0019996 | 0.0019996 | 0.0 | 0.03 Other | | 0.2498 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 161658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161658 -346.96411 -346.96411 -209.60346 252.71326 36.94981 -918.47344 -346.96411 0 161700 -346.96853 -346.96853 11.194884 27.570159 24.466902 -18.452409 -346.96853 0 161800 -346.96874 -346.96874 1.3994146 1.6193812 4.9816606 -2.402798 -346.96874 0 161900 -346.96875 -346.96875 -0.5380549 -0.68858984 -0.77533195 -0.15024291 -346.96875 0 162000 -346.96875 -346.96875 -0.026505052 -0.42035219 0.070762936 0.2700741 -346.96875 0 162100 -346.96875 -346.96875 -0.20167857 -0.15644895 -0.28939165 -0.15919511 -346.96875 0 162200 -346.96875 -346.96875 0.0033412288 -0.0069843459 0.0090562502 0.0079517821 -346.96875 0 162300 -346.96875 -346.96875 -0.0097134313 -0.021826189 -0.0021569616 -0.0051571432 -346.96875 0 162400 -346.96875 -346.96875 9.5563981e-05 -0.0010824718 -0.0010563839 0.0024255476 -346.96875 0 162500 -346.96875 -346.96875 -2.8560109e-06 -4.4347876e-06 -4.1611208e-06 2.7875792e-08 -346.96875 0 162600 -346.96875 -346.96875 2.0262882e-08 3.318265e-08 1.4624007e-08 1.2981988e-08 -346.96875 0 162700 -346.96875 -346.96875 5.098795e-09 3.3429728e-09 3.0262504e-08 -1.8309092e-08 -346.96875 0 162713 -346.96875 -346.96875 -5.1518428e-09 1.70021e-08 -8.0483107e-09 -2.4409318e-08 -346.96875 0 Loop time of 5.95143 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.964106937 -346.968751158 -346.968751158 Force two-norm initial, final = 1.20874 3.79864e-11 Force max component initial, final = 1.12711 2.99561e-11 Final line search alpha, max atom move = 1 2.99561e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4547 | 5.4547 | 5.4547 | 0.0 | 91.65 Neigh | 0.14627 | 0.14627 | 0.14627 | 0.0 | 2.46 Comm | 0.095964 | 0.095964 | 0.095964 | 0.0 | 1.61 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.01 Modify | 0.0020139 | 0.0020139 | 0.0020139 | 0.0 | 0.03 Other | | 0.2521 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 162713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162713 -347.10585 -347.10585 -242.25254 279.78171 51.902083 -1058.4414 -347.10585 0 162800 -347.11209 -347.11209 51.699232 3.9900439 80.437677 70.669974 -347.11209 0 162900 -347.11217 -347.11217 -1.1859567 -2.059683 0.1806966 -1.6788838 -347.11217 0 163000 -347.11217 -347.11217 0.27831017 -0.90548535 1.9722922 -0.23187631 -347.11217 0 163100 -347.11217 -347.11217 0.57274995 0.93513512 0.11425452 0.66886022 -347.11217 0 163200 -347.11217 -347.11217 -0.10708493 -0.11200058 0.097084991 -0.30633918 -347.11217 0 163300 -347.11217 -347.11217 0.046641137 0.056761498 0.084500502 -0.0013385877 -347.11217 0 163353 -347.11217 -347.11217 0.078148939 0.03526274 0.061267541 0.13791654 -347.11217 0 Loop time of 3.68825 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.105854089 -347.112172204 -347.112172204 Force two-norm initial, final = 1.39027 0.000190453 Force max component initial, final = 1.29849 0.000169211 Final line search alpha, max atom move = 1 0.000169211 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3192 | 3.3192 | 3.3192 | 0.0 | 89.99 Neigh | 0.15221 | 0.15221 | 0.15221 | 0.0 | 4.13 Comm | 0.062403 | 0.062403 | 0.062403 | 0.0 | 1.69 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.03 Other | | 0.153 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 163353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163353 -347.26622 -347.26622 -270.43736 290.27611 70.403856 -1171.9921 -347.26622 0 163400 -347.27371 -347.27371 12.729243 -11.217918 63.885389 -14.47974 -347.27371 0 163500 -347.27415 -347.27415 -0.18058535 2.6692383 1.0874452 -4.2984396 -347.27415 0 163600 -347.27416 -347.27416 -0.45211008 1.5296805 3.2660391 -6.1520499 -347.27416 0 163700 -347.27416 -347.27416 -1.048095 0.074854984 -1.9045843 -1.3145556 -347.27416 0 163800 -347.27416 -347.27416 -0.11955195 -0.40704984 -0.091715595 0.14010957 -347.27416 0 163900 -347.27416 -347.27416 0.043271394 0.16739256 -0.045668621 0.0080902477 -347.27416 0 164000 -347.27416 -347.27416 0.0010569038 -0.05429261 0.019183851 0.03827947 -347.27416 0 164100 -347.27416 -347.27416 0.00010575361 -0.00035136724 0.00037319668 0.00029543139 -347.27416 0 164200 -347.27416 -347.27416 8.5389155e-08 2.9248459e-07 -1.1125825e-07 7.4941125e-08 -347.27416 0 164300 -347.27416 -347.27416 -1.7272576e-08 3.9153157e-09 -9.7323229e-10 -5.4759812e-08 -347.27416 0 164308 -347.27416 -347.27416 1.5055846e-09 -1.9538826e-08 -1.0426752e-09 2.5098255e-08 -347.27416 0 Loop time of 5.45345 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.266222239 -347.27415981 -347.27415981 Force two-norm initial, final = 1.53489 4.20542e-11 Force max component initial, final = 1.43732 3.07839e-11 Final line search alpha, max atom move = 1 3.07839e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9484 | 4.9484 | 4.9484 | 0.0 | 90.74 Neigh | 0.18372 | 0.18372 | 0.18372 | 0.0 | 3.37 Comm | 0.090274 | 0.090274 | 0.090274 | 0.0 | 1.66 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.01 Modify | 0.0018127 | 0.0018127 | 0.0018127 | 0.0 | 0.03 Other | | 0.2288 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164308 -347.44113 -347.44113 -289.6303 283.20761 95.618465 -1247.717 -347.44113 0 164400 -347.45026 -347.45026 -5.3888122 23.25324 -53.673568 14.253892 -347.45026 0 164500 -347.45038 -347.45038 6.0115315 10.177082 7.4752369 0.38227595 -347.45038 0 164600 -347.45039 -347.45039 -0.53416983 -0.55320599 -1.3673272 0.31802366 -347.45039 0 164700 -347.45039 -347.45039 0.10355195 0.1849128 0.18648409 -0.060741027 -347.45039 0 164800 -347.45039 -347.45039 0.1099108 0.13665517 -0.047406296 0.24048354 -347.45039 0 164900 -347.45039 -347.45039 0.0066787661 0.031886592 -0.0034009961 -0.0084492972 -347.45039 0 164926 -347.45039 -347.45039 0.0076136781 -0.011359964 0.017409569 0.01679143 -347.45039 0 Loop time of 3.61279 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.441129489 -347.450387957 -347.450387957 Force two-norm initial, final = 1.6293 4.84113e-05 Force max component initial, final = 1.52963 2.13362e-05 Final line search alpha, max atom move = 1 2.13362e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2071 | 3.2071 | 3.2071 | 0.0 | 88.77 Neigh | 0.19283 | 0.19283 | 0.19283 | 0.0 | 5.34 Comm | 0.063376 | 0.063376 | 0.063376 | 0.0 | 1.75 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.03 Other | | 0.1481 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 164926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164926 -347.62474 -347.62474 -298.81671 253.37686 128.8702 -1278.6972 -347.62474 0 165000 -347.6343 -347.6343 -45.684543 -24.117131 -63.06699 -49.869508 -347.6343 0 165100 -347.6347 -347.6347 9.1071157 19.002394 -15.616096 23.935049 -347.6347 0 165200 -347.63474 -347.63474 -2.5765969 0.49188337 -5.523537 -2.6981372 -347.63474 0 165300 -347.63475 -347.63475 0.58623533 0.51608314 0.76418427 0.47843857 -347.63475 0 165400 -347.63475 -347.63475 0.049350979 0.32409193 -0.57919783 0.40315883 -347.63475 0 165500 -347.63475 -347.63475 -0.038429782 -0.022328669 -0.092937291 -2.3386048e-05 -347.63475 0 165600 -347.63475 -347.63475 0.0068822778 0.0038443986 0.017704873 -0.0009024386 -347.63475 0 165700 -347.63475 -347.63475 -0.005553609 -0.010471184 -0.0031995051 -0.0029901379 -347.63475 0 165800 -347.63475 -347.63475 -0.0027469663 -0.0019587764 -0.0033222494 -0.0029598732 -347.63475 0 165900 -347.63475 -347.63475 -0.0028790816 -0.00031706225 -0.0052677008 -0.0030524816 -347.63475 0 165932 -347.63475 -347.63475 -0.0024058935 -0.00083244994 -0.00142293 -0.0049623007 -347.63475 0 Loop time of 5.81875 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.624739669 -347.634748379 -347.634748379 Force two-norm initial, final = 1.6646 8.67941e-06 Force max component initial, final = 1.56701 6.08225e-06 Final line search alpha, max atom move = 1 6.08225e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2215 | 5.2215 | 5.2215 | 0.0 | 89.74 Neigh | 0.2548 | 0.2548 | 0.2548 | 0.0 | 4.38 Comm | 0.099106 | 0.099106 | 0.099106 | 0.0 | 1.70 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.01 Modify | 0.0019236 | 0.0019236 | 0.0019236 | 0.0 | 0.03 Other | | 0.2411 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 164 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 : 165932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165932 -347.80921 -347.80921 -296.14358 197.52513 168.6962 -1254.6521 -347.80921 0 166000 -347.81865 -347.81865 29.33311 40.984327 20.456473 26.55853 -347.81865 0 166100 -347.81909 -347.81909 -6.1367701 -3.642848 -7.0556867 -7.7117757 -347.81909 0 166200 -347.81911 -347.81911 -0.45746437 -0.84285828 0.13507795 -0.66461279 -347.81911 0 166300 -347.81911 -347.81911 -0.58532873 0.75729199 -3.0165449 0.50326676 -347.81911 0 166400 -347.81911 -347.81911 -0.14068413 -0.30142253 -0.21116053 0.090530676 -347.81911 0 166500 -347.81911 -347.81911 -0.12851194 -0.13910722 -0.11135067 -0.13507794 -347.81911 0 166600 -347.81911 -347.81911 -0.03438881 0.0026822653 0.013186192 -0.11903489 -347.81911 0 166700 -347.81911 -347.81911 -0.003657479 -0.014355639 -0.027187899 0.030571101 -347.81911 0 166800 -347.81911 -347.81911 0.0015470342 0.020326624 -0.0085660081 -0.0071195136 -347.81911 0 166900 -347.81911 -347.81911 -0.00050266651 -0.0015721096 -0.00098132934 0.0010454394 -347.81911 0 167000 -347.81911 -347.81911 -2.6476783e-06 -0.00020448998 -0.00024405125 0.00044059819 -347.81911 0 167063 -347.81911 -347.81911 1.7133858e-08 1.6312912e-08 1.7668407e-08 1.7420253e-08 -347.81911 0 Loop time of 6.47708 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.809213521 -347.819110559 -347.819110559 Force two-norm initial, final = 1.62936 5.92391e-11 Force max component initial, final = 1.53695 2.16359e-11 Final line search alpha, max atom move = 1 2.16359e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8629 | 5.8629 | 5.8629 | 0.0 | 90.52 Neigh | 0.23356 | 0.23356 | 0.23356 | 0.0 | 3.61 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 1.67 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.01 Modify | 0.0021386 | 0.0021386 | 0.0021386 | 0.0 | 0.03 Other | | 0.2696 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 Neighbor list builds = 150 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 : 167063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167063 -347.98468 -347.98468 -278.191 116.13485 217.36817 -1168.076 -347.98468 0 167100 -347.99253 -347.99253 -56.509678 -2.8848503 -49.885122 -116.75906 -347.99253 0 167200 -347.99333 -347.99333 -33.440774 -35.192104 -10.757279 -54.372939 -347.99333 0 167300 -347.99347 -347.99347 0.92308197 -0.27321089 2.6428939 0.39956286 -347.99347 0 167400 -347.99347 -347.99347 1.2365277 3.0132614 2.0508296 -1.3545078 -347.99347 0 167500 -347.99347 -347.99347 -0.31560861 -0.2793028 -0.55471857 -0.11280445 -347.99347 0 167600 -347.99347 -347.99347 -0.019507391 0.22010623 0.072288065 -0.35091647 -347.99347 0 167700 -347.99347 -347.99347 -0.0066074523 -0.095211291 -0.064994325 0.14038326 -347.99347 0 167800 -347.99347 -347.99347 -0.31322419 -0.57839531 -0.1287918 -0.23248545 -347.99347 0 167900 -347.99347 -347.99347 -0.12354658 -0.25172053 -0.1576759 0.038756696 -347.99347 0 168000 -347.99347 -347.99347 0.12072473 -0.25233265 -0.067874634 0.68238146 -347.99347 0 168100 -347.99347 -347.99347 0.59867103 1.3791355 0.25861935 0.1582582 -347.99347 0 168200 -347.99347 -347.99347 0.12864272 0.12858087 0.12804207 0.12930522 -347.99347 0 168300 -347.99347 -347.99347 0.11804408 0.15784776 0.16414201 0.03214246 -347.99347 0 168400 -347.99347 -347.99347 0.10302023 0.15132767 0.15811556 -0.00038254253 -347.99347 0 168500 -347.99347 -347.99347 -0.0057424831 0.015406299 0.015559735 -0.048193483 -347.99347 0 168600 -347.99347 -347.99347 -0.034988198 -0.01675057 -0.013251249 -0.074962774 -347.99347 0 168700 -347.99347 -347.99347 -0.022083634 -0.012697369 -0.011171148 -0.042382386 -347.99347 0 168800 -347.99347 -347.99347 0.00091156787 -0.0038485987 -0.0042087335 0.010792036 -347.99347 0 168900 -347.99347 -347.99347 -0.0046259951 -0.0063085624 -0.0020158596 -0.0055535632 -347.99347 0 169000 -347.99347 -347.99347 0.00097554077 0.0018438683 0.00098275603 9.9998001e-05 -347.99347 0 169100 -347.99347 -347.99347 -1.0515861e-05 0.00020990819 4.2147084e-06 -0.00024567049 -347.99347 0 169200 -347.99347 -347.99347 -7.2659948e-07 0.00020120526 -0.00019173666 -1.1648393e-05 -347.99347 0 169300 -347.99347 -347.99347 1.0832497e-09 1.0745622e-08 -2.4265679e-09 -5.0693046e-09 -347.99347 0 169308 -347.99347 -347.99347 1.3317685e-08 1.1684622e-08 7.5035251e-09 2.0764908e-08 -347.99347 0 Loop time of 12.7778 on 1 procs for 2245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.984676432 -347.993474456 -347.993474456 Force two-norm initial, final = 1.5188 3.65161e-11 Force max component initial, final = 1.43038 2.54334e-11 Final line search alpha, max atom move = 1 2.54334e-11 Iterations, force evaluations = 2245 4490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 91.03 Neigh | 0.39647 | 0.39647 | 0.39647 | 0.0 | 3.10 Comm | 0.21031 | 0.21031 | 0.21031 | 0.0 | 1.65 Output | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.01 Modify | 0.0042117 | 0.0042117 | 0.0042117 | 0.0 | 0.03 Other | | 0.5337 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 256 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169308 -348.14001 -348.14001 -242.20078 11.976929 271.98516 -1010.5644 -348.14001 0 169400 -348.14674 -348.14674 -50.732185 -77.477547 -44.061178 -30.657831 -348.14674 0 169500 -348.14679 -348.14679 0.39453226 0.14785791 0.2717537 0.76398516 -348.14679 0 169600 -348.14679 -348.14679 -0.37718153 -2.0964675 1.7926777 -0.8277548 -348.14679 0 169700 -348.14679 -348.14679 0.32136155 1.5168163 0.17141994 -0.72415162 -348.14679 0 169800 -348.14679 -348.14679 0.44540664 -0.014956273 0.49004475 0.86113144 -348.14679 0 169900 -348.14679 -348.14679 -0.015281423 0.15211389 0.075864658 -0.27382282 -348.14679 0 170000 -348.14679 -348.14679 0.087552381 0.1176445 0.10755463 0.037458008 -348.14679 0 170100 -348.14679 -348.14679 -0.010344444 -0.025024157 -0.01164048 0.0056313058 -348.14679 0 170200 -348.14679 -348.14679 -0.0051674689 -0.0068332571 -0.0029996338 -0.0056695159 -348.14679 0 170300 -348.14679 -348.14679 4.6211293e-05 0.00026866198 0.00042827104 -0.00055829915 -348.14679 0 170400 -348.14679 -348.14679 -0.00013905154 -0.00014928426 -0.00015134984 -0.00011652053 -348.14679 0 170500 -348.14679 -348.14679 -1.1759293e-08 -3.7178382e-09 -6.3083892e-09 -2.525165e-08 -348.14679 0 170547 -348.14679 -348.14679 4.3289442e-09 4.0007233e-09 2.1348569e-09 6.8512525e-09 -348.14679 0 Loop time of 7.00189 on 1 procs for 1239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.140010811 -348.146793658 -348.146793658 Force two-norm initial, final = 1.33134 1.3789e-11 Force max component initial, final = 1.23709 8.38887e-12 Final line search alpha, max atom move = 1 8.38887e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4008 | 6.4008 | 6.4008 | 0.0 | 91.42 Neigh | 0.19061 | 0.19061 | 0.19061 | 0.0 | 2.72 Comm | 0.11377 | 0.11377 | 0.11377 | 0.0 | 1.62 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.01 Modify | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.03 Other | | 0.294 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 170547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170547 -348.26434 -348.26434 -194.14348 -110.34931 326.31688 -798.398 -348.26434 0 170600 -348.26848 -348.26848 3.0384054 -3.0800068 24.429322 -12.234098 -348.26848 0 170700 -348.26866 -348.26866 -2.0880835 -4.017816 2.1575859 -4.4040203 -348.26866 0 170800 -348.26867 -348.26867 2.4849174 0.82284919 2.1727996 4.4591036 -348.26867 0 170900 -348.26867 -348.26867 0.59172879 1.2283931 0.5536199 -0.0068265927 -348.26867 0 171000 -348.26867 -348.26867 -0.74565934 -1.0424538 -0.57627299 -0.6182512 -348.26867 0 171100 -348.26867 -348.26867 -0.05195878 -0.16378614 0.0021212192 0.0057885759 -348.26867 0 171200 -348.26867 -348.26867 -0.011827772 0.017323848 0.016259954 -0.069067118 -348.26867 0 171300 -348.26867 -348.26867 -1.1260477e-05 0.00037864561 6.9416258e-06 -0.00041936866 -348.26867 0 171308 -348.26867 -348.26867 -6.9143276e-05 -0.00037694637 0.00016271402 6.8025245e-06 -348.26867 0 Loop time of 4.42034 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.264340185 -348.26867145 -348.26867145 Force two-norm initial, final = 1.10269 5.04456e-07 Force max component initial, final = 0.977103 4.61231e-07 Final line search alpha, max atom move = 1 4.61231e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9476 | 3.9476 | 3.9476 | 0.0 | 89.30 Neigh | 0.21362 | 0.21362 | 0.21362 | 0.0 | 4.83 Comm | 0.076292 | 0.076292 | 0.076292 | 0.0 | 1.73 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.03 Other | | 0.1812 | | | 4.10 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: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 138 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 : 171308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171308 -348.34947 -348.34947 -130.68375 -233.72296 379.86159 -538.18989 -348.34947 0 171400 -348.3515 -348.3515 -10.639645 -16.312097 -14.974231 -0.63260685 -348.3515 0 171500 -348.35155 -348.35155 -2.1401764 -1.2502332 -0.36282343 -4.8074726 -348.35155 0 171600 -348.35155 -348.35155 1.9502987 1.3958529 0.96342877 3.4916143 -348.35155 0 171700 -348.35155 -348.35155 -2.4503985 -1.3560876 -6.610965 0.61585712 -348.35155 0 171800 -348.35155 -348.35155 -0.31414881 -0.10056859 -1.313372 0.47149413 -348.35155 0 171900 -348.35155 -348.35155 -0.0036517792 -0.1801725 0.027304216 0.14191294 -348.35155 0 172000 -348.35155 -348.35155 0.081634328 0.19720841 0.15206305 -0.10436847 -348.35155 0 172100 -348.35155 -348.35155 -0.0031144647 -0.013037801 -0.010362177 0.014056585 -348.35155 0 172200 -348.35155 -348.35155 0.005099331 0.024631989 -0.042576974 0.033242978 -348.35155 0 172298 -348.35155 -348.35155 -7.1742265e-05 -0.00013866834 -0.00022548892 0.00014893046 -348.35155 0 Loop time of 5.79739 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.349467366 -348.351548945 -348.351548945 Force two-norm initial, final = 0.877955 5.22681e-07 Force max component initial, final = 0.658516 2.75792e-07 Final line search alpha, max atom move = 1 2.75792e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1286 | 5.1286 | 5.1286 | 0.0 | 88.46 Neigh | 0.32737 | 0.32737 | 0.32737 | 0.0 | 5.65 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 1.77 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0018811 | 0.0018811 | 0.0018811 | 0.0 | 0.03 Other | | 0.2367 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 210 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172298 -348.39205 -348.39205 -63.937903 -347.79162 419.10653 -263.12862 -348.39205 0 172300 -348.39222 -348.39222 -35.758111 -23.782932 -71.366935 -12.124465 -348.39222 0 172400 -348.39269 -348.39269 -5.3302026 -15.037214 -5.7566569 4.8032633 -348.39269 0 172500 -348.3927 -348.3927 -0.12809393 4.5650197 -4.4378484 -0.51145303 -348.3927 0 172600 -348.3927 -348.3927 3.955858 3.7234169 3.8994399 4.2447172 -348.3927 0 172700 -348.3927 -348.3927 0.45180025 1.213523 -0.45205798 0.59393577 -348.3927 0 172800 -348.3927 -348.3927 0.064855092 -0.096956371 0.11311346 0.17840819 -348.3927 0 172900 -348.3927 -348.3927 -0.005842149 -0.0078176225 -0.0021495714 -0.0075592531 -348.3927 0 173000 -348.3927 -348.3927 1.7647789e-05 -1.1573924e-05 -1.0061738e-05 7.4579028e-05 -348.3927 0 173100 -348.3927 -348.3927 -1.5765339e-08 -2.2927772e-08 -2.6448444e-08 2.0801987e-09 -348.3927 0 173172 -348.3927 -348.3927 4.8610354e-09 7.7305469e-09 2.2867328e-09 4.5658265e-09 -348.3927 0 Loop time of 4.99587 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.392051707 -348.39270376 -348.39270376 Force two-norm initial, final = 0.746926 1.65743e-11 Force max component initial, final = 0.512738 9.45928e-12 Final line search alpha, max atom move = 1 9.45928e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5283 | 4.5283 | 4.5283 | 0.0 | 90.64 Neigh | 0.17387 | 0.17387 | 0.17387 | 0.0 | 3.48 Comm | 0.083075 | 0.083075 | 0.083075 | 0.0 | 1.66 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.01 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.03 Other | | 0.2086 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 173172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173172 -348.39469 -348.39469 -4.6168881 -443.05643 441.05033 -11.84456 -348.39469 0 173200 -348.39489 -348.39489 1.2437541 3.7211086 -0.34273513 0.35288889 -348.39489 0 173300 -348.3949 -348.3949 -0.63756744 -0.57211437 -0.059938053 -1.2806499 -348.3949 0 173400 -348.3949 -348.3949 0.16085546 0.47693441 -0.16868575 0.17431772 -348.3949 0 173500 -348.3949 -348.3949 0.023066168 -0.047312425 0.18454299 -0.068032066 -348.3949 0 173600 -348.3949 -348.3949 0.012964961 -0.044962717 0.062957301 0.0209003 -348.3949 0 173700 -348.3949 -348.3949 0.0007706326 0.0096593602 0.0005945083 -0.0079419707 -348.3949 0 173800 -348.3949 -348.3949 -0.0018914733 -0.0034059385 0.00022418353 -0.0024926649 -348.3949 0 173900 -348.3949 -348.3949 0.0001042656 -0.0013749884 0.0012692681 0.0004185171 -348.3949 0 174000 -348.3949 -348.3949 -3.0226556e-09 -1.7855589e-09 8.5567139e-09 -1.5839122e-08 -348.3949 0 174100 -348.3949 -348.3949 -1.5967127e-09 -4.590312e-09 -9.1210738e-09 8.9212476e-09 -348.3949 0 174200 -348.3949 -348.3949 8.9166752e-10 1.3603909e-09 4.372901e-10 8.7732156e-10 -348.3949 0 174214 -348.3949 -348.3949 2.2785947e-09 4.3418648e-09 -1.4796144e-09 3.9735336e-09 -348.3949 0 Loop time of 5.75818 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.394690259 -348.394897097 -348.394897097 Force two-norm initial, final = 0.765321 7.59159e-12 Force max component initial, final = 0.542003 5.31323e-12 Final line search alpha, max atom move = 1 5.31323e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3943 | 5.3943 | 5.3943 | 0.0 | 93.68 Neigh | 0.024933 | 0.024933 | 0.024933 | 0.0 | 0.43 Comm | 0.087141 | 0.087141 | 0.087141 | 0.0 | 1.51 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.01 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.03 Other | | 0.2494 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 174214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174214 -348.35557 -348.35557 64.783769 0.72231769 -66.271148 259.90014 -348.35557 0 174300 -348.35601 -348.35601 4.4893035 6.4490147 2.1860024 4.8328933 -348.35601 0 174400 -348.35601 -348.35601 0.58555434 0.35619923 -0.31604863 1.7165124 -348.35601 0 174500 -348.35601 -348.35601 0.14788934 -0.14408823 0.32327219 0.26448408 -348.35601 0 174600 -348.35602 -348.35602 -0.26386864 -0.78684901 -0.25677728 0.25202035 -348.35602 0 174700 -348.35602 -348.35602 -0.018028442 0.035497172 -0.040661905 -0.048920594 -348.35602 0 174704 -348.35602 -348.35602 -0.0021583439 -0.0098324688 -0.0040760137 0.0074334507 -348.35602 0 Loop time of 2.78413 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.355565711 -348.356015032 -348.356015032 Force two-norm initial, final = 0.341669 3.15007e-05 Force max component initial, final = 0.317941 1.20291e-05 Final line search alpha, max atom move = 1 1.20291e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.542 | 2.542 | 2.542 | 0.0 | 91.30 Neigh | 0.078155 | 0.078155 | 0.078155 | 0.0 | 2.81 Comm | 0.045603 | 0.045603 | 0.045603 | 0.0 | 1.64 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.03 Other | | 0.1172 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 174704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174704 -348.31818 -348.31818 60.793992 -487.03559 417.65784 251.75972 -348.31818 0 174800 -348.31878 -348.31878 -2.7749351 -6.2976535 2.8416036 -4.8687553 -348.31878 0 174900 -348.31879 -348.31879 0.62807951 -0.15338744 2.8215161 -0.78389018 -348.31879 0 175000 -348.31879 -348.31879 0.54958639 0.32636547 1.0176073 0.30478641 -348.31879 0 175100 -348.31879 -348.31879 -0.33446916 -0.089273241 -0.25484292 -0.65929133 -348.31879 0 175200 -348.31879 -348.31879 -0.11866272 0.056323689 -0.32964851 -0.082663339 -348.31879 0 175285 -348.31879 -348.31879 0.0010022776 0.011962811 -0.0021082052 -0.0068477734 -348.31879 0 Loop time of 3.30379 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.318179688 -348.318791061 -348.318791061 Force two-norm initial, final = 0.84841 2.19681e-05 Force max component initial, final = 0.595839 1.46414e-05 Final line search alpha, max atom move = 1 1.46414e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0151 | 3.0151 | 3.0151 | 0.0 | 91.26 Neigh | 0.094528 | 0.094528 | 0.094528 | 0.0 | 2.86 Comm | 0.053944 | 0.053944 | 0.053944 | 0.0 | 1.63 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.03 Other | | 0.1389 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 175285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175285 -348.26045 -348.26045 94.361283 -500.99533 396.47805 387.60113 -348.26045 0 175300 -348.26144 -348.26144 -17.914394 -38.922078 120.63003 -135.45113 -348.26144 0 175400 -348.26159 -348.26159 -1.6534621 -3.9945198 0.22312106 -1.1889876 -348.26159 0 175500 -348.26159 -348.26159 0.25489004 0.099479624 0.25397266 0.41121785 -348.26159 0 175600 -348.26159 -348.26159 0.39219575 0.49210032 0.54070578 0.14378114 -348.26159 0 175700 -348.26159 -348.26159 0.025291333 -0.21307116 0.055022048 0.23392311 -348.26159 0 175800 -348.26159 -348.26159 -0.023545419 -0.021224708 -0.018692196 -0.030719353 -348.26159 0 175900 -348.26159 -348.26159 -0.0010800438 -0.0026642532 0.00026144693 -0.00083732513 -348.26159 0 176000 -348.26159 -348.26159 3.5326228e-07 1.6281405e-05 3.0973425e-06 -1.8318961e-05 -348.26159 0 176079 -348.26159 -348.26159 -8.6203653e-08 -6.9418201e-08 -1.06878e-07 -8.2314755e-08 -348.26159 0 Loop time of 4.5227 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.26044868 -348.261591784 -348.261591784 Force two-norm initial, final = 0.925261 1.88682e-10 Force max component initial, final = 0.612953 1.30739e-10 Final line search alpha, max atom move = 1 1.30739e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1173 | 4.1173 | 4.1173 | 0.0 | 91.04 Neigh | 0.13892 | 0.13892 | 0.13892 | 0.0 | 3.07 Comm | 0.074499 | 0.074499 | 0.074499 | 0.0 | 1.65 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.03 Other | | 0.1901 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 176079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176079 -348.19344 -348.19344 114.63407 -474.35988 359.8459 458.41619 -348.19344 0 176100 -348.19474 -348.19474 -9.5184532 -26.820833 31.768421 -33.502948 -348.19474 0 176200 -348.19489 -348.19489 -1.0323978 -0.76216882 0.1203495 -2.4553742 -348.19489 0 176300 -348.19489 -348.19489 -0.020086968 -0.33318411 0.020151484 0.25277172 -348.19489 0 176400 -348.19489 -348.19489 -0.035206618 -0.10601249 0.03560511 -0.035212475 -348.19489 0 176500 -348.19489 -348.19489 0.012329832 0.02269059 0.014347346 -4.8439727e-05 -348.19489 0 176569 -348.19489 -348.19489 -0.0019342121 -0.0063864438 -0.015811758 0.016395566 -348.19489 0 Loop time of 2.8027 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.193435855 -348.19489143 -348.19489143 Force two-norm initial, final = 0.934264 3.58159e-05 Force max component initial, final = 0.58042 2.00595e-05 Final line search alpha, max atom move = 1 2.00595e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5416 | 2.5416 | 2.5416 | 0.0 | 90.68 Neigh | 0.096173 | 0.096173 | 0.096173 | 0.0 | 3.43 Comm | 0.046516 | 0.046516 | 0.046516 | 0.0 | 1.66 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.03 Other | | 0.1173 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 176569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176569 -348.12662 -348.12662 112.62607 -423.56821 305.69217 455.75424 -348.12662 0 176600 -348.12792 -348.12792 -4.1064347 -7.2990285 -10.232117 5.211841 -348.12792 0 176700 -348.12802 -348.12802 0.14012974 5.8479695 1.0366 -6.4641803 -348.12802 0 176800 -348.12803 -348.12803 -0.29659749 -1.5872106 -0.39898205 1.0964002 -348.12803 0 176900 -348.12803 -348.12803 -0.25151561 -0.87665382 -0.1894293 0.3115363 -348.12803 0 177000 -348.12803 -348.12803 -0.05740228 -0.029838974 -0.25615921 0.11379135 -348.12803 0 177100 -348.12803 -348.12803 -0.024297875 -0.035072392 -0.061310917 0.023489684 -348.12803 0 177163 -348.12803 -348.12803 -0.0034012261 0.0093699272 -0.0078584587 -0.011715147 -348.12803 0 Loop time of 3.47269 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.126617347 -348.12802556 -348.12802556 Force two-norm initial, final = 0.864403 2.27814e-05 Force max component initial, final = 0.557718 1.43348e-05 Final line search alpha, max atom move = 1 1.43348e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0825 | 3.0825 | 3.0825 | 0.0 | 88.76 Neigh | 0.18555 | 0.18555 | 0.18555 | 0.0 | 5.34 Comm | 0.06101 | 0.06101 | 0.06101 | 0.0 | 1.76 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.03 Other | | 0.1423 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 118 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177163 -348.06745 -348.06745 101.30889 -348.92196 245.49823 407.35039 -348.06745 0 177200 -348.06847 -348.06847 -5.6748172 -17.881396 16.424655 -15.567711 -348.06847 0 177300 -348.06854 -348.06854 3.3673282 6.0042672 0.49583348 3.6018839 -348.06854 0 177400 -348.06855 -348.06855 1.0723516 0.5539509 1.8684256 0.79467823 -348.06855 0 177500 -348.06855 -348.06855 -0.46752276 -0.97458733 0.029696297 -0.45767723 -348.06855 0 177600 -348.06855 -348.06855 0.0968882 0.498971 0.14913232 -0.35743872 -348.06855 0 177700 -348.06855 -348.06855 0.0013943592 0.0090586186 -0.0029226772 -0.0019528639 -348.06855 0 177800 -348.06855 -348.06855 0.00049213885 -0.00041380963 0.0016974188 0.00019280741 -348.06855 0 177900 -348.06855 -348.06855 -5.8758265e-05 0.00012922123 -0.00023203574 -7.3460285e-05 -348.06855 0 178000 -348.06855 -348.06855 3.6808701e-08 2.8222853e-07 1.5224676e-07 -3.2404919e-07 -348.06855 0 178004 -348.06855 -348.06855 3.4493511e-08 6.067715e-08 5.9070225e-08 -1.6266843e-08 -348.06855 0 Loop time of 4.77557 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.067454407 -348.068550671 -348.068550671 Force two-norm initial, final = 0.736867 1.23513e-10 Force max component initial, final = 0.498544 7.42849e-11 Final line search alpha, max atom move = 1 7.42849e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3565 | 4.3565 | 4.3565 | 0.0 | 91.23 Neigh | 0.13811 | 0.13811 | 0.13811 | 0.0 | 2.89 Comm | 0.077999 | 0.077999 | 0.077999 | 0.0 | 1.63 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.01 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.03 Other | | 0.201 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178004 -348.02137 -348.02137 79.206151 -259.82554 177.70144 319.74254 -348.02137 0 178100 -348.02203 -348.02203 2.692866 2.7545228 2.8397708 2.4843044 -348.02203 0 178200 -348.02204 -348.02204 0.511201 -0.63897705 0.80805278 1.3645273 -348.02204 0 178300 -348.02204 -348.02204 0.014199891 0.10712055 -0.036230371 -0.028290501 -348.02204 0 178400 -348.02204 -348.02204 0.016561483 0.043323933 0.0164724 -0.010111885 -348.02204 0 178497 -348.02204 -348.02204 0.025085201 0.027110527 0.023224652 0.024920425 -348.02204 0 Loop time of 2.82849 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 = -348.021365432 -348.022035561 -348.022035561 Force two-norm initial, final = 0.561209 6.01363e-05 Force max component initial, final = 0.391364 3.31913e-05 Final line search alpha, max atom move = 1 3.31913e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5714 | 2.5714 | 2.5714 | 0.0 | 90.91 Neigh | 0.091226 | 0.091226 | 0.091226 | 0.0 | 3.23 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 1.65 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.03 Other | | 0.1182 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178497 -347.99197 -347.99197 50.511342 -161.48546 109.16793 203.85155 -347.99197 0 178500 -347.99202 -347.99202 -22.649364 -15.158355 -139.7451 86.955367 -347.99202 0 178600 -347.99225 -347.99225 3.4873578 7.7657277 5.216738 -2.5203923 -347.99225 0 178700 -347.99225 -347.99225 0.54911661 0.94699267 0.86669682 -0.16633965 -347.99225 0 178800 -347.99225 -347.99225 -0.099555241 -0.22818059 -0.38538347 0.31489833 -347.99225 0 178900 -347.99225 -347.99225 -0.0097669386 -0.041028571 0.011390494 0.00033726111 -347.99225 0 178933 -347.99225 -347.99225 0.0014493853 0.00079733304 0.015308772 -0.011757949 -347.99225 0 Loop time of 2.46289 on 1 procs for 436 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.99197198 -347.992248688 -347.992248688 Force two-norm initial, final = 0.353181 3.17398e-05 Force max component initial, final = 0.249531 1.87391e-05 Final line search alpha, max atom move = 1 1.87391e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2714 | 2.2714 | 2.2714 | 0.0 | 92.23 Neigh | 0.047281 | 0.047281 | 0.047281 | 0.0 | 1.92 Comm | 0.038836 | 0.038836 | 0.038836 | 0.0 | 1.58 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.03 Other | | 0.1043 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178933 -347.98135 -347.98135 18.524391 -55.92198 38.947683 72.54747 -347.98135 0 179000 -347.98139 -347.98139 0.88736884 3.9941988 0.94713227 -2.2792245 -347.98139 0 179100 -347.98139 -347.98139 -0.18309245 -0.74936367 0.21257612 -0.012489802 -347.98139 0 179200 -347.98139 -347.98139 0.3243441 0.47551974 0.54139385 -0.043881284 -347.98139 0 179300 -347.98139 -347.98139 0.12762511 0.20316077 0.11156669 0.068147876 -347.98139 0 179400 -347.98139 -347.98139 -0.0017259192 -0.002544266 -5.5715914e-05 -0.0025777757 -347.98139 0 179500 -347.98139 -347.98139 5.5318109e-06 -0.00014891538 3.6145469e-05 0.00012936534 -347.98139 0 179600 -347.98139 -347.98139 1.5195456e-06 3.3756965e-06 1.7128125e-06 -5.2987218e-07 -347.98139 0 179695 -347.98139 -347.98139 1.3593315e-08 -2.2702261e-07 -3.6500215e-07 6.3280471e-07 -347.98139 0 Loop time of 4.23166 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.981345232 -347.98138904 -347.98138904 Force two-norm initial, final = 0.125476 9.49818e-10 Force max component initial, final = 0.088809 7.74639e-10 Final line search alpha, max atom move = 1 7.74639e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9626 | 3.9626 | 3.9626 | 0.0 | 93.64 Neigh | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.52 Comm | 0.063757 | 0.063757 | 0.063757 | 0.0 | 1.51 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.03 Other | | 0.1815 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 179695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179695 -347.99024 -347.99024 -14.449845 45.031425 -30.711476 -57.669484 -347.99024 0 179700 -347.99026 -347.99026 -17.241008 -7.3539509 -35.140423 -9.2286504 -347.99026 0 179800 -347.99027 -347.99027 0.33036015 0.14734978 -1.1654372 2.0091679 -347.99027 0 179900 -347.99027 -347.99027 -0.28976237 0.24262915 -0.30982581 -0.80209045 -347.99027 0 180000 -347.99027 -347.99027 0.26567956 0.076406654 0.14707879 0.57355323 -347.99027 0 180100 -347.99027 -347.99027 0.025465129 0.030934326 0.054666247 -0.0092051849 -347.99027 0 180126 -347.99027 -347.99027 -0.027228056 -0.038306197 -0.017474708 -0.025903264 -347.99027 0 Loop time of 2.40815 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 = -347.990239579 -347.9902707 -347.9902707 Force two-norm initial, final = 0.10033 8.03672e-05 Force max component initial, final = 0.0705976 4.68915e-05 Final line search alpha, max atom move = 1 4.68915e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.242 | 2.242 | 2.242 | 0.0 | 93.10 Neigh | 0.025203 | 0.025203 | 0.025203 | 0.0 | 1.05 Comm | 0.037015 | 0.037015 | 0.037015 | 0.0 | 1.54 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1029 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 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 : 180126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180126 -348.01803 -348.01803 -46.214275 148.57977 -99.575553 -187.64704 -348.01803 0 180200 -348.01826 -348.01826 -1.2327823 -4.9906923 -14.189796 15.482141 -348.01826 0 180300 -348.01827 -348.01827 -0.79591371 -0.212552 -0.99069191 -1.1844972 -348.01827 0 180400 -348.01827 -348.01827 -0.15598622 -0.2484313 -0.4064132 0.18688584 -348.01827 0 180500 -348.01827 -348.01827 -0.063299332 -0.099176666 0.13735068 -0.22807201 -348.01827 0 180600 -348.01827 -348.01827 0.025597391 -0.031146346 -0.019163696 0.12710221 -348.01827 0 180700 -348.01827 -348.01827 -0.01439718 -0.040225282 -0.05454098 0.051574723 -348.01827 0 180800 -348.01827 -348.01827 -0.0043744022 0.00032121962 -4.4848842e-05 -0.013399577 -348.01827 0 180900 -348.01827 -348.01827 -0.00036503596 -0.0012453553 0.0027983497 -0.0026481023 -348.01827 0 181000 -348.01827 -348.01827 0.0006479798 0.0011426034 0.00046045023 0.00034088578 -348.01827 0 181100 -348.01827 -348.01827 0.00015901512 0.00027908686 -0.0019821578 0.0021801163 -348.01827 0 181200 -348.01827 -348.01827 5.4102636e-06 0.00030228198 0.00025697159 -0.00054302278 -348.01827 0 181293 -348.01827 -348.01827 2.3645139e-07 2.1024106e-07 2.8011566e-07 2.1899745e-07 -348.01827 0 Loop time of 6.53891 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.018028327 -348.018266626 -348.018266626 Force two-norm initial, final = 0.32461 5.77142e-10 Force max component initial, final = 0.229709 3.42907e-10 Final line search alpha, max atom move = 1 3.42907e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0814 | 6.0814 | 6.0814 | 0.0 | 93.00 Neigh | 0.075687 | 0.075687 | 0.075687 | 0.0 | 1.16 Comm | 0.10059 | 0.10059 | 0.10059 | 0.0 | 1.54 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Modify | 0.0022433 | 0.0022433 | 0.0022433 | 0.0 | 0.03 Other | | 0.2785 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 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 : 181293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181293 -348.06271 -348.06271 -75.9806 242.50694 -166.73856 -303.71018 -348.06271 0 181300 -348.06313 -348.06313 2.8155986 14.574625 -13.600379 7.4725499 -348.06313 0 181400 -348.06332 -348.06332 0.5607292 0.65253462 1.7828105 -0.75315756 -348.06332 0 181500 -348.06332 -348.06332 0.11620219 -0.045012538 0.097452066 0.29616704 -348.06332 0 181600 -348.06332 -348.06332 0.17461559 0.1456726 0.21170212 0.16647207 -348.06332 0 181671 -348.06332 -348.06332 -0.020299922 0.012334392 -0.0088976379 -0.06433652 -348.06332 0 Loop time of 2.18555 on 1 procs for 378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.062712596 -348.063324721 -348.063324721 Force two-norm initial, final = 0.528921 9.6993e-05 Force max component initial, final = 0.37177 7.87596e-05 Final line search alpha, max atom move = 1 7.87596e-05 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9656 | 1.9656 | 1.9656 | 0.0 | 89.93 Neigh | 0.091447 | 0.091447 | 0.091447 | 0.0 | 4.18 Comm | 0.037085 | 0.037085 | 0.037085 | 0.0 | 1.70 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.03 Other | | 0.09058 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 181671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181671 -348.12084 -348.12084 -95.836492 329.76117 -229.4795 -387.79116 -348.12084 0 181700 -348.12178 -348.12178 12.811574 62.321907 -36.847761 12.960576 -348.12178 0 181800 -348.12186 -348.12186 0.27043075 -0.18780944 0.78824266 0.21085901 -348.12186 0 181900 -348.12186 -348.12186 -0.36919904 -0.31445777 -0.51186842 -0.28127092 -348.12186 0 182000 -348.12186 -348.12186 0.089513246 0.044247871 0.25614772 -0.031855854 -348.12186 0 182100 -348.12186 -348.12186 0.00029639005 0.0015191007 -0.00073902395 0.00010909336 -348.12186 0 182200 -348.12186 -348.12186 2.8271585e-06 -2.0048728e-05 2.5050794e-05 3.4794102e-06 -348.12186 0 182300 -348.12186 -348.12186 1.3086217e-07 1.4182785e-07 1.9591451e-07 5.4844166e-08 -348.12186 0 182400 -348.12186 -348.12186 -1.8666377e-08 1.151007e-08 -6.300569e-08 -4.5035119e-09 -348.12186 0 182495 -348.12186 -348.12186 7.6599207e-10 -4.6669785e-10 3.2320017e-09 -4.6732763e-10 -348.12186 0 Loop time of 4.61319 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 = -348.120835786 -348.121862105 -348.121862105 Force two-norm initial, final = 0.697614 5.67588e-12 Force max component initial, final = 0.47466 3.95613e-12 Final line search alpha, max atom move = 1 3.95613e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2685 | 4.2685 | 4.2685 | 0.0 | 92.53 Neigh | 0.073278 | 0.073278 | 0.073278 | 0.0 | 1.59 Comm | 0.072468 | 0.072468 | 0.072468 | 0.0 | 1.57 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.03 Other | | 0.1971 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 182495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182495 -348.18714 -348.18714 -110.05204 401.4803 -288.98636 -442.65007 -348.18714 0 182500 -348.18802 -348.18802 -139.49038 -75.455891 -264.29428 -78.720968 -348.18802 0 182600 -348.18849 -348.18849 5.4973528 22.369558 -1.3668582 -4.5106413 -348.18849 0 182700 -348.1885 -348.1885 0.56218613 -0.13783081 1.9241137 -0.099724518 -348.1885 0 182800 -348.1885 -348.1885 0.32805991 0.93381875 -0.035474346 0.085835336 -348.1885 0 182900 -348.1885 -348.1885 -0.012261882 0.0011032443 -0.010870709 -0.027018181 -348.1885 0 182999 -348.1885 -348.1885 -0.030463269 -0.024368401 -0.0051610553 -0.061860351 -348.1885 0 Loop time of 2.88448 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.187143838 -348.188497781 -348.188497781 Force two-norm initial, final = 0.827756 9.44252e-05 Force max component initial, final = 0.541752 7.57167e-05 Final line search alpha, max atom move = 1 7.57167e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6189 | 2.6189 | 2.6189 | 0.0 | 90.79 Neigh | 0.096291 | 0.096291 | 0.096291 | 0.0 | 3.34 Comm | 0.047605 | 0.047605 | 0.047605 | 0.0 | 1.65 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.03 Other | | 0.1206 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 61 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182999 -348.25446 -348.25446 -109.68041 454.56056 -339.09038 -444.5114 -348.25446 0 183000 -348.25467 -348.25467 103.2962 142.18758 19.08772 148.61329 -348.25467 0 183100 -348.25587 -348.25587 4.433366 1.8463946 6.7568078 4.6968955 -348.25587 0 183200 -348.25588 -348.25588 -3.1909808 -3.2919185 -3.3573702 -2.9236536 -348.25588 0 183300 -348.25588 -348.25588 -0.65073916 -1.507074 -1.0106678 0.56552422 -348.25588 0 183400 -348.25588 -348.25588 -0.10548934 -0.14833524 -0.2731793 0.10504653 -348.25588 0 183500 -348.25588 -348.25588 -0.18298392 -0.17074969 -0.24643898 -0.13176309 -348.25588 0 183600 -348.25588 -348.25588 -0.0049682898 -0.01699248 -0.015361269 0.01744888 -348.25588 0 183700 -348.25588 -348.25588 0.011411444 0.0042793222 0.0088481254 0.021106884 -348.25588 0 183800 -348.25588 -348.25588 6.309406e-08 -6.0640891e-07 1.4701208e-06 -6.7442974e-07 -348.25588 0 183825 -348.25588 -348.25588 8.9225572e-07 4.0090842e-06 2.0894205e-06 -3.4217375e-06 -348.25588 0 Loop time of 4.6932 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.254459715 -348.255883162 -348.255883162 Force two-norm initial, final = 0.896204 1.04947e-08 Force max component initial, final = 0.556264 4.90394e-09 Final line search alpha, max atom move = 1 4.90394e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2836 | 4.2836 | 4.2836 | 0.0 | 91.27 Neigh | 0.13382 | 0.13382 | 0.13382 | 0.0 | 2.85 Comm | 0.076487 | 0.076487 | 0.076487 | 0.0 | 1.63 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.03 Other | | 0.1973 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 85 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183825 -348.31367 -348.31367 -93.551149 482.77872 -379.10384 -384.32833 -348.31367 0 183900 -348.3148 -348.3148 -5.2189844 -10.491962 -5.4587559 0.29376431 -348.3148 0 184000 -348.31483 -348.31483 2.032237 -0.92521258 2.7659767 4.255947 -348.31483 0 184100 -348.31483 -348.31483 0.67441707 1.0310042 -1.0757516 2.0679986 -348.31483 0 184200 -348.31483 -348.31483 -0.74172932 -0.61447466 -1.4369487 -0.17376455 -348.31483 0 184300 -348.31483 -348.31483 -0.13658912 0.063429704 -0.14448588 -0.32871118 -348.31483 0 184400 -348.31483 -348.31483 0.086101 0.10304569 0.051546885 0.10371043 -348.31483 0 184500 -348.31483 -348.31483 0.038717117 0.031603415 0.034838299 0.049709638 -348.31483 0 184600 -348.31483 -348.31483 -0.00038589503 -0.0015417637 -0.0012979726 0.0016820512 -348.31483 0 184688 -348.31483 -348.31483 0.00069973346 0.0018370235 0.0023373098 -0.0020751329 -348.31483 0 Loop time of 4.89509 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.313669309 -348.314830336 -348.314830336 Force two-norm initial, final = 0.897255 4.45533e-06 Force max component initial, final = 0.590728 2.86041e-06 Final line search alpha, max atom move = 1 2.86041e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4752 | 4.4752 | 4.4752 | 0.0 | 91.42 Neigh | 0.13246 | 0.13246 | 0.13246 | 0.0 | 2.71 Comm | 0.079397 | 0.079397 | 0.079397 | 0.0 | 1.62 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.0016501 | 0.0016501 | 0.0016501 | 0.0 | 0.03 Other | | 0.2061 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 184688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184688 -348.35424 -348.35424 -65.311263 475.69727 -406.72377 -264.90729 -348.35424 0 184700 -348.3548 -348.3548 0.15942618 -0.61860488 -2.499261 3.5961444 -348.3548 0 184800 -348.3549 -348.3549 0.96192605 -0.93279538 3.5855773 0.23299623 -348.3549 0 184900 -348.3549 -348.3549 1.1693797 1.3366844 2.1401859 0.031268698 -348.3549 0 185000 -348.3549 -348.3549 -0.13376457 0.072499094 -0.27269184 -0.20110097 -348.3549 0 185100 -348.3549 -348.3549 0.021595071 0.011129903 0.029574734 0.024080577 -348.3549 0 185200 -348.3549 -348.3549 0.0021438545 0.011901183 0.000668659 -0.0061382782 -348.3549 0 185300 -348.3549 -348.3549 -0.0021177304 0.0002466895 -0.0018257856 -0.0047740953 -348.3549 0 185400 -348.3549 -348.3549 4.6750781e-05 0.00022242867 -0.00014464995 6.2473618e-05 -348.3549 0 185497 -348.3549 -348.3549 3.1391042e-06 3.3681667e-06 3.0228274e-06 3.0263186e-06 -348.3549 0 Loop time of 4.52001 on 1 procs for 809 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.354244345 -348.354903422 -348.354903422 Force two-norm initial, final = 0.83721 1.29215e-08 Force max component initial, final = 0.582007 4.11914e-09 Final line search alpha, max atom move = 1 4.11914e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1942 | 4.1942 | 4.1942 | 0.0 | 92.79 Neigh | 0.060045 | 0.060045 | 0.060045 | 0.0 | 1.33 Comm | 0.070417 | 0.070417 | 0.070417 | 0.0 | 1.56 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.0015595 | 0.0015595 | 0.0015595 | 0.0 | 0.03 Other | | 0.1935 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 185497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185497 -348.36549 -348.36549 -16.56996 438.31039 -415.4919 -72.528371 -348.36549 0 185500 -348.36566 -348.36566 6.2005381 -9.2555993 57.249702 -29.392488 -348.36566 0 185600 -348.36571 -348.36571 0.39761983 2.8035194 0.51515736 -2.1258173 -348.36571 0 185700 -348.36572 -348.36572 1.1883826 1.439933 3.2955181 -1.1703034 -348.36572 0 185800 -348.36572 -348.36572 -0.55244882 1.7420886 0.032062155 -3.4314972 -348.36572 0 185900 -348.36572 -348.36572 -0.29493368 0.063579363 -0.51688379 -0.43149661 -348.36572 0 186000 -348.36572 -348.36572 0.00053983324 0.0062173625 0.0049298603 -0.009527723 -348.36572 0 186100 -348.36572 -348.36572 -0.0024210295 0.0018048001 -0.0014024765 -0.0076654121 -348.36572 0 186200 -348.36572 -348.36572 0.00013189596 0.0018691094 -0.00037185456 -0.0011015669 -348.36572 0 186300 -348.36572 -348.36572 5.0895337e-08 3.8727461e-08 4.2431187e-08 7.1527361e-08 -348.36572 0 186348 -348.36572 -348.36572 2.1370785e-08 1.8401909e-08 2.1185575e-08 2.4524873e-08 -348.36572 0 Loop time of 4.7241 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.365486869 -348.365716552 -348.365716552 Force two-norm initial, final = 0.745012 6.51551e-11 Force max component initial, final = 0.536229 3.00044e-11 Final line search alpha, max atom move = 1 3.00044e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4121 | 4.4121 | 4.4121 | 0.0 | 93.40 Neigh | 0.034611 | 0.034611 | 0.034611 | 0.0 | 0.73 Comm | 0.072279 | 0.072279 | 0.072279 | 0.0 | 1.53 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0016406 | 0.0016406 | 0.0016406 | 0.0 | 0.03 Other | | 0.2031 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 186348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186348 -348.33863 -348.33863 44.771235 363.60641 -404.95214 175.65943 -348.33863 0 186400 -348.33899 -348.33899 -1.9368163 -3.1166013 -2.478801 -0.21504649 -348.33899 0 186500 -348.339 -348.339 -0.05844963 -1.5367505 0.40648068 0.95492092 -348.339 0 186600 -348.339 -348.339 1.157285 1.2724372 -0.74664046 2.9460582 -348.339 0 186700 -348.339 -348.339 0.17658842 -0.23300166 0.0026374857 0.76012944 -348.339 0 186800 -348.339 -348.339 -0.057719348 -0.044862695 -0.084380077 -0.043915273 -348.339 0 186900 -348.339 -348.339 -0.0049593653 -0.0089213849 -0.00087719088 -0.0050795201 -348.339 0 187000 -348.339 -348.339 -1.6093151e-05 -6.0252682e-06 -1.6476467e-05 -2.5777718e-05 -348.339 0 187100 -348.339 -348.339 2.1220859e-08 4.3141431e-08 3.4559377e-08 -1.403823e-08 -348.339 0 187195 -348.339 -348.339 -3.0943933e-09 -5.3937593e-09 -9.9106817e-10 -2.8983525e-09 -348.339 0 Loop time of 4.70159 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 = -348.338626733 -348.338997489 -348.338997489 Force two-norm initial, final = 0.703195 1.01141e-11 Force max component initial, final = 0.495411 6.59721e-12 Final line search alpha, max atom move = 1 6.59721e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.391 | 4.391 | 4.391 | 0.0 | 93.39 Neigh | 0.034834 | 0.034834 | 0.034834 | 0.0 | 0.74 Comm | 0.072053 | 0.072053 | 0.072053 | 0.0 | 1.53 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.01 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.03 Other | | 0.2018 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 187195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187195 -348.26918 -348.26918 114.87178 255.88952 -376.6496 465.37543 -348.26918 0 187200 -348.27018 -348.27018 -79.553024 -185.5237 -1.3796832 -51.755686 -348.27018 0 187300 -348.27068 -348.27068 -7.8531427 -5.3379555 -1.4069122 -16.814561 -348.27068 0 187400 -348.27068 -348.27068 0.45764872 -0.011206057 2.366925 -0.98277282 -348.27068 0 187500 -348.27068 -348.27068 -1.1590886 -2.6873977 -0.82042488 0.030556831 -348.27068 0 187600 -348.27068 -348.27068 -0.73125716 -1.4149354 -0.10575668 -0.67307942 -348.27068 0 187700 -348.27068 -348.27068 -0.14887958 -0.093577744 -0.37368929 0.020628305 -348.27068 0 187800 -348.27068 -348.27068 0.0029780858 0.0080232593 0.0032104499 -0.002299452 -348.27068 0 187900 -348.27068 -348.27068 -8.0208402e-07 1.2921835e-05 -1.3892395e-06 -1.3938847e-05 -348.27068 0 187956 -348.27068 -348.27068 -0.00011782883 -0.00011555831 -0.00012167625 -0.00011625194 -348.27068 0 Loop time of 4.38395 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.269183434 -348.270683815 -348.270683815 Force two-norm initial, final = 0.814864 2.51044e-07 Force max component initial, final = 0.569356 1.48918e-07 Final line search alpha, max atom move = 1 1.48918e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9567 | 3.9567 | 3.9567 | 0.0 | 90.25 Neigh | 0.16974 | 0.16974 | 0.16974 | 0.0 | 3.87 Comm | 0.074078 | 0.074078 | 0.074078 | 0.0 | 1.69 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.03 Other | | 0.1817 | | | 4.14 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: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 108 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187956 -348.15853 -348.15853 183.72428 132.47569 -333.33889 752.03602 -348.15853 0 188000 -348.16198 -348.16198 -7.2293282 -5.5039004 35.630545 -51.814629 -348.16198 0 188100 -348.16214 -348.16214 -1.5340992 -0.44170829 -1.1923231 -2.9682663 -348.16214 0 188200 -348.16215 -348.16215 -0.36293729 -0.23032893 -0.93014925 0.071666315 -348.16215 0 188300 -348.16215 -348.16215 -0.22003424 0.18115102 0.28786369 -1.1291174 -348.16215 0 188400 -348.16215 -348.16215 0.073475211 -0.003360087 0.08183778 0.14194794 -348.16215 0 188500 -348.16215 -348.16215 -0.060441685 -0.049520682 -0.0431922 -0.088612174 -348.16215 0 188600 -348.16215 -348.16215 -0.04887707 -0.066511435 -0.069980395 -0.010139381 -348.16215 0 188700 -348.16215 -348.16215 0.15392317 0.21267373 0.23963883 0.0094569596 -348.16215 0 188800 -348.16215 -348.16215 -0.0019956244 0.0039054529 -0.0043417461 -0.00555058 -348.16215 0 188900 -348.16215 -348.16215 0.00027994621 0.0020099142 -0.00025625939 -0.00091381615 -348.16215 0 189000 -348.16215 -348.16215 1.0160927e-06 7.3213291e-06 2.354431e-06 -6.6274821e-06 -348.16215 0 189100 -348.16215 -348.16215 -1.3488062e-10 3.2908027e-09 -9.3881871e-09 5.6927426e-09 -348.16215 0 189184 -348.16215 -348.16215 1.4240498e-09 3.2909422e-09 4.6461659e-09 -3.6649586e-09 -348.16215 0 Loop time of 6.89388 on 1 procs for 1228 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.15853392 -348.162146878 -348.162146878 Force two-norm initial, final = 1.05588 8.42105e-12 Force max component initial, final = 0.92017 5.68709e-12 Final line search alpha, max atom move = 1 5.68709e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3833 | 6.3833 | 6.3833 | 0.0 | 92.59 Neigh | 0.10597 | 0.10597 | 0.10597 | 0.0 | 1.54 Comm | 0.10921 | 0.10921 | 0.10921 | 0.0 | 1.58 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01 Modify | 0.002352 | 0.002352 | 0.002352 | 0.0 | 0.03 Other | | 0.2925 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 189184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189184 -348.0137 -348.0137 243.72778 2.9934907 -281.31286 1009.5027 -348.0137 0 189200 -348.01899 -348.01899 -41.165491 6.5495853 -39.864671 -90.181389 -348.01899 0 189300 -348.01988 -348.01988 0.288335 -0.3040184 -0.50130896 1.6703323 -348.01988 0 189400 -348.01989 -348.01989 1.2818029 -0.13907047 0.89459138 3.0898877 -348.01989 0 189500 -348.01989 -348.01989 -0.17404492 -0.3095739 0.82984501 -1.0424059 -348.01989 0 189600 -348.01989 -348.01989 0.15195722 0.81869808 -0.010680282 -0.35214614 -348.01989 0 189700 -348.01989 -348.01989 0.01233346 -0.0609799 0.16521351 -0.067233231 -348.01989 0 189800 -348.01989 -348.01989 -0.050789419 -0.029601355 -0.040127594 -0.082639308 -348.01989 0 189900 -348.01989 -348.01989 0.013954053 -0.046515833 0.023941718 0.064436274 -348.01989 0 190000 -348.01989 -348.01989 -0.0014133338 -0.039043375 -0.0097672615 0.044570635 -348.01989 0 190100 -348.01989 -348.01989 -0.00092387961 -0.017637569 -0.0055578047 0.020423735 -348.01989 0 190200 -348.01989 -348.01989 -0.0097443633 -0.0063980904 -0.010026775 -0.012808225 -348.01989 0 190300 -348.01989 -348.01989 0.00051558619 0.00048547874 0.00055084243 0.00051043739 -348.01989 0 190400 -348.01989 -348.01989 2.0223088e-08 4.6488113e-08 4.6921609e-08 -3.2740459e-08 -348.01989 0 190496 -348.01989 -348.01989 2.0653882e-09 -6.606153e-09 5.9131288e-09 6.8891888e-09 -348.01989 0 Loop time of 7.36968 on 1 procs for 1312 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.013699633 -348.019894543 -348.019894543 Force two-norm initial, final = 1.33346 1.70059e-11 Force max component initial, final = 1.23543 8.42933e-12 Final line search alpha, max atom move = 1 8.42933e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7912 | 6.7912 | 6.7912 | 0.0 | 92.15 Neigh | 0.14492 | 0.14492 | 0.14492 | 0.0 | 1.97 Comm | 0.11797 | 0.11797 | 0.11797 | 0.0 | 1.60 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.01 Modify | 0.0025206 | 0.0025206 | 0.0025206 | 0.0 | 0.03 Other | | 0.3125 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 190496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190496 -347.84531 -347.84531 288.88528 -115.48954 -227.64785 1209.7932 -347.84531 0 190500 -347.85098 -347.85098 76.824286 -35.670633 126.17521 139.96829 -347.85098 0 190600 -347.85382 -347.85382 -5.5252215 -11.385307 -1.744474 -3.4458834 -347.85382 0 190700 -347.85384 -347.85384 -1.0559395 -1.7454651 -2.5508044 1.128451 -347.85384 0 190800 -347.85384 -347.85384 -0.3153624 -0.15866052 -0.35467572 -0.43275096 -347.85384 0 190900 -347.85384 -347.85384 -1.6939876 -1.8733874 -1.1992345 -2.009341 -347.85384 0 191000 -347.85384 -347.85384 0.60054975 0.6649115 0.86232442 0.27441333 -347.85384 0 191100 -347.85384 -347.85384 -0.16903561 -0.22593743 -0.17196452 -0.10920488 -347.85384 0 191200 -347.85384 -347.85384 -0.06605646 -0.054383413 0.021400065 -0.16518603 -347.85384 0 191300 -347.85384 -347.85384 0.014648633 0.0087321095 0.038378336 -0.0031645464 -347.85384 0 191369 -347.85384 -347.85384 0.010185252 0.01013178 0.011265066 0.0091589098 -347.85384 0 Loop time of 4.94569 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.845306289 -347.853837584 -347.853837584 Force two-norm initial, final = 1.574 2.72369e-05 Force max component initial, final = 1.48092 1.37948e-05 Final line search alpha, max atom move = 1 1.37948e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5296 | 4.5296 | 4.5296 | 0.0 | 91.59 Neigh | 0.12593 | 0.12593 | 0.12593 | 0.0 | 2.55 Comm | 0.079939 | 0.079939 | 0.079939 | 0.0 | 1.62 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.01 Modify | 0.001642 | 0.001642 | 0.001642 | 0.0 | 0.03 Other | | 0.2082 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 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 : 191369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191369 -347.66502 -347.66502 315.84791 -209.88294 -177.47683 1334.9035 -347.66502 0 191400 -347.67435 -347.67435 38.167407 22.218501 -3.0123557 95.296076 -347.67435 0 191500 -347.67502 -347.67502 -0.61303799 5.2149881 0.16530796 -7.21941 -347.67502 0 191600 -347.67503 -347.67503 -0.70022615 -0.80302912 -0.26915402 -1.0284953 -347.67503 0 191700 -347.67503 -347.67503 -0.60903625 -1.4966009 1.1603754 -1.4908833 -347.67503 0 191800 -347.67503 -347.67503 -0.12498458 0.10529447 -0.069773502 -0.41047471 -347.67503 0 191900 -347.67503 -347.67503 -0.050110542 0.18956806 -0.30442476 -0.035474931 -347.67503 0 192000 -347.67503 -347.67503 0.00087782211 0.0262031 -0.026869331 0.0032996977 -347.67503 0 192048 -347.67503 -347.67503 -0.0084961625 -0.00052491693 -0.01606336 -0.0089002108 -347.67503 0 Loop time of 3.99055 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.665023537 -347.675027575 -347.675027575 Force two-norm initial, final = 1.73399 2.54487e-05 Force max component initial, final = 1.63456 1.96762e-05 Final line search alpha, max atom move = 1 1.96762e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5262 | 3.5262 | 3.5262 | 0.0 | 88.36 Neigh | 0.2293 | 0.2293 | 0.2293 | 0.0 | 5.75 Comm | 0.070833 | 0.070833 | 0.070833 | 0.0 | 1.78 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.03 Other | | 0.1626 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 192048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192048 -347.48344 -347.48344 323.91951 -276.72933 -134.04164 1382.5295 -347.48344 0 192100 -347.49345 -347.49345 -27.607849 10.799753 -37.112635 -56.510666 -347.49345 0 192200 -347.49383 -347.49383 4.0183463 -3.1186876 16.544673 -1.3709462 -347.49383 0 192300 -347.49383 -347.49383 -3.3684079 -4.0296482 -2.7709396 -3.3046358 -347.49383 0 192400 -347.49383 -347.49383 -0.19492454 -0.050290096 -0.26306766 -0.27141587 -347.49383 0 192500 -347.49383 -347.49383 0.0035755739 0.0024510559 0.01034394 -0.002068274 -347.49383 0 192600 -347.49383 -347.49383 0.005906476 0.0084833215 -0.0013115736 0.01054768 -347.49383 0 192700 -347.49383 -347.49383 0.0024963267 -0.00503742 0.0012935747 0.011232825 -347.49383 0 192800 -347.49383 -347.49383 0.0044081709 0.00401887 -0.0035807406 0.012786383 -347.49383 0 192900 -347.49383 -347.49383 -0.0039729741 -0.0029522586 0.007689682 -0.016656346 -347.49383 0 192996 -347.49383 -347.49383 -0.0057875433 -0.0064042117 -0.004814481 -0.0061439371 -347.49383 0 Loop time of 5.41451 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.483440386 -347.493834574 -347.493834574 Force two-norm initial, final = 1.8004 1.28231e-05 Force max component initial, final = 1.69347 7.84919e-06 Final line search alpha, max atom move = 1 7.84919e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9097 | 4.9097 | 4.9097 | 0.0 | 90.68 Neigh | 0.18672 | 0.18672 | 0.18672 | 0.0 | 3.45 Comm | 0.089748 | 0.089748 | 0.089748 | 0.0 | 1.66 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.01 Modify | 0.0018315 | 0.0018315 | 0.0018315 | 0.0 | 0.03 Other | | 0.2261 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 192996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192996 -347.30911 -347.30911 314.37156 -314.48432 -98.731413 1356.3304 -347.30911 0 193000 -347.31564 -347.31564 -207.43883 117.6804 -318.70878 -421.2881 -347.31564 0 193100 -347.31886 -347.31886 -2.4242893 -2.4326654 -4.2613928 -0.57880966 -347.31886 0 193200 -347.31888 -347.31888 -0.98155097 2.8454192 -2.9356561 -2.854416 -347.31888 0 193300 -347.31888 -347.31888 -0.27338225 1.447623 -2.0345606 -0.2332091 -347.31888 0 193400 -347.31888 -347.31888 0.037678496 0.17983102 0.065991512 -0.13278705 -347.31888 0 193500 -347.31888 -347.31888 -0.011091197 -0.011288007 0.032088375 -0.05407396 -347.31888 0 193600 -347.31888 -347.31888 -0.011920651 -0.012634747 -0.014741591 -0.0083856138 -347.31888 0 193700 -347.31888 -347.31888 0.00020845312 0.015367094 -0.015576182 0.00083444774 -347.31888 0 193800 -347.31888 -347.31888 9.0567161e-05 0.00010432212 7.5804278e-05 9.1575089e-05 -347.31888 0 193900 -347.31888 -347.31888 -1.9377716e-08 -4.9377567e-08 -3.7264593e-08 2.8509012e-08 -347.31888 0 194000 -347.31888 -347.31888 -8.8790206e-09 6.1648516e-08 -2.7033449e-09 -8.5582233e-08 -347.31888 0 194013 -347.31888 -347.31888 -9.2576649e-10 2.4023894e-08 2.5743227e-09 -2.9375516e-08 -347.31888 0 Loop time of 5.77566 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.309114455 -347.318883005 -347.318883005 Force two-norm initial, final = 1.77315 4.91192e-11 Force max component initial, final = 1.662 3.59901e-11 Final line search alpha, max atom move = 1 3.59901e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2621 | 5.2621 | 5.2621 | 0.0 | 91.11 Neigh | 0.17449 | 0.17449 | 0.17449 | 0.0 | 3.02 Comm | 0.094178 | 0.094178 | 0.094178 | 0.0 | 1.63 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.01 Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.03 Other | | 0.2425 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194013 -347.14829 -347.14829 293.90774 -323.67735 -70.534924 1275.9355 -347.14829 0 194100 -347.15663 -347.15663 -0.1338611 -18.96548 16.931441 1.6324553 -347.15663 0 194200 -347.15676 -347.15676 3.392569 4.5372652 4.2613904 1.3790513 -347.15676 0 194300 -347.15676 -347.15676 1.0915983 -0.75848571 -1.173274 5.2065547 -347.15676 0 194400 -347.15676 -347.15676 0.31882019 0.9492494 -0.22831954 0.23553072 -347.15676 0 194500 -347.15676 -347.15676 -0.0025455012 -0.075791021 0.11447751 -0.046322994 -347.15676 0 194539 -347.15676 -347.15676 0.004419858 -0.019451873 -0.0026359822 0.03534743 -347.15676 0 Loop time of 3.12601 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.148291132 -347.156758636 -347.156758636 Force two-norm initial, final = 1.67345 6.31491e-05 Force max component initial, final = 1.56407 4.33242e-05 Final line search alpha, max atom move = 1 4.33242e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7377 | 2.7377 | 2.7377 | 0.0 | 87.58 Neigh | 0.20435 | 0.20435 | 0.20435 | 0.0 | 6.54 Comm | 0.056434 | 0.056434 | 0.056434 | 0.0 | 1.81 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.03 Other | | 0.1263 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 194539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194539 -347.00539 -347.00539 263.44001 -311.02487 -49.126754 1150.4716 -347.00539 0 194600 -347.01187 -347.01187 -28.721056 4.4188291 -37.620902 -52.961095 -347.01187 0 194700 -347.01216 -347.01216 -4.8363485 -4.9696472 -4.8187516 -4.7206468 -347.01216 0 194800 -347.01217 -347.01217 -1.1600242 -0.058523213 -1.158233 -2.2633164 -347.01217 0 194900 -347.01217 -347.01217 -1.2954738 -0.11637104 -1.219401 -2.5506493 -347.01217 0 195000 -347.01217 -347.01217 -0.53559888 -0.97849176 -0.26218854 -0.36611633 -347.01217 0 195100 -347.01217 -347.01217 -0.11451355 0.10962281 -0.3458593 -0.10730417 -347.01217 0 195185 -347.01217 -347.01217 0.027146595 0.02631508 0.0085189441 0.04660576 -347.01217 0 Loop time of 4.08836 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.005385949 -347.012173729 -347.012173729 Force two-norm initial, final = 1.51338 7.31271e-05 Force max component initial, final = 1.41078 5.71453e-05 Final line search alpha, max atom move = 1 5.71453e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6139 | 3.6139 | 3.6139 | 0.0 | 88.39 Neigh | 0.23628 | 0.23628 | 0.23628 | 0.0 | 5.78 Comm | 0.075485 | 0.075485 | 0.075485 | 0.0 | 1.85 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.03 Other | | 0.1612 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 195185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195185 -346.88333 -346.88333 227.26221 -278.95671 -33.930837 994.67417 -346.88333 0 195200 -346.88756 -346.88756 15.018829 24.616804 26.422262 -5.9825803 -346.88756 0 195300 -346.88835 -346.88835 -1.1659484 2.8726222 -4.8708299 -1.4996375 -346.88835 0 195400 -346.88835 -346.88835 -4.6969855 -5.3794125 -3.9590954 -4.7524487 -346.88835 0 195500 -346.88835 -346.88835 0.91908729 1.453778 -0.54315386 1.8466377 -346.88835 0 195600 -346.88835 -346.88835 -0.014377296 -0.06494165 -0.0015451888 0.023354951 -346.88835 0 195700 -346.88835 -346.88835 0.006640016 -0.013600077 0.012283485 0.02123664 -346.88835 0 195800 -346.88835 -346.88835 -0.00078854033 -0.0022977427 -0.0015852706 0.0015173923 -346.88835 0 195900 -346.88835 -346.88835 2.7887137e-07 1.8038473e-05 0.00015992431 -0.00017712617 -346.88835 0 196000 -346.88835 -346.88835 1.0533692e-08 2.8545519e-08 -4.0507112e-08 4.3562668e-08 -346.88835 0 196085 -346.88835 -346.88835 3.6290406e-09 -1.4264393e-09 1.0605393e-08 1.7081676e-09 -346.88835 0 Loop time of 5.15059 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.883333643 -346.888351665 -346.888351665 Force two-norm initial, final = 1.31081 1.46533e-11 Force max component initial, final = 1.22014 1.30123e-11 Final line search alpha, max atom move = 1 1.30123e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6884 | 4.6884 | 4.6884 | 0.0 | 91.03 Neigh | 0.16101 | 0.16101 | 0.16101 | 0.0 | 3.13 Comm | 0.08393 | 0.08393 | 0.08393 | 0.0 | 1.63 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Modify | 0.001703 | 0.001703 | 0.001703 | 0.0 | 0.03 Other | | 0.2152 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 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 : 196085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196085 -346.78402 -346.78402 185.21578 -236.67321 -22.82353 815.14407 -346.78402 0 196100 -346.78685 -346.78685 12.481536 2.6208761 4.3843807 30.43935 -346.78685 0 196200 -346.78736 -346.78736 4.1734909 -5.8380612 18.305455 0.053079107 -346.78736 0 196300 -346.78738 -346.78738 0.22969486 1.1246399 -0.60905926 0.17350396 -346.78738 0 196400 -346.78738 -346.78738 0.43219731 0.9996449 -0.46153464 0.75848167 -346.78738 0 196500 -346.78738 -346.78738 -0.041833663 -0.10203565 0.089044686 -0.11251003 -346.78738 0 196600 -346.78738 -346.78738 -0.0064292993 -0.022417459 0.01053837 -0.0074088083 -346.78738 0 196700 -346.78738 -346.78738 -8.4218991e-05 0.00066227388 0.00026448875 -0.0011794196 -346.78738 0 196800 -346.78738 -346.78738 1.9133277e-07 3.8534097e-07 -7.0871133e-07 8.9736867e-07 -346.78738 0 196900 -346.78738 -346.78738 -6.8642935e-09 -7.5832692e-09 -1.0135524e-08 -2.8740878e-09 -346.78738 0 197000 -346.78738 -346.78738 -1.1672696e-08 -1.1572963e-08 -1.2287284e-08 -1.115784e-08 -346.78738 0 197100 -346.78738 -346.78738 1.0627855e-09 1.1438902e-09 1.9448134e-09 9.9653019e-11 -346.78738 0 197108 -346.78738 -346.78738 -2.0156874e-09 -2.9578254e-09 -1.315617e-09 -1.7736199e-09 -346.78738 0 Loop time of 5.77451 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.784023663 -346.787379839 -346.787379839 Force two-norm initial, final = 1.0765 5.48002e-12 Force max component initial, final = 1.00021 3.63065e-12 Final line search alpha, max atom move = 1 3.63065e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2919 | 5.2919 | 5.2919 | 0.0 | 91.64 Neigh | 0.14255 | 0.14255 | 0.14255 | 0.0 | 2.47 Comm | 0.093309 | 0.093309 | 0.093309 | 0.0 | 1.62 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Modify | 0.0019174 | 0.0019174 | 0.0019174 | 0.0 | 0.03 Other | | 0.2444 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 197108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197108 -346.70859 -346.70859 142.15676 -182.06804 -13.719814 622.25812 -346.70859 0 197200 -346.71053 -346.71053 -21.947674 -21.81547 -14.357397 -29.670155 -346.71053 0 197300 -346.71055 -346.71055 -3.8346175 -5.1354412 -3.7403855 -2.6280258 -346.71055 0 197400 -346.71055 -346.71055 0.51331442 0.23078669 1.2676099 0.041546677 -346.71055 0 197500 -346.71055 -346.71055 -0.0036212697 -6.1387572e-07 -0.0095154388 -0.0013477565 -346.71055 0 197578 -346.71055 -346.71055 0.00021155053 0.00084581493 -4.6098115e-05 -0.00016506521 -346.71055 0 Loop time of 2.75552 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.708594157 -346.710552108 -346.710552108 Force two-norm initial, final = 0.82206 1.09025e-06 Force max component initial, final = 0.763719 1.03838e-06 Final line search alpha, max atom move = 1 1.03838e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4429 | 2.4429 | 2.4429 | 0.0 | 88.65 Neigh | 0.1504 | 0.1504 | 0.1504 | 0.0 | 5.46 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 1.76 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.03 Other | | 0.1126 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 197578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197578 -346.65775 -346.65775 95.621041 -125.08539 -8.2989037 420.24742 -346.65775 0 197600 -346.65854 -346.65854 3.431866 -2.2412085 28.752744 -16.215938 -346.65854 0 197700 -346.65865 -346.65865 -3.3589867 -3.7798197 -3.0308541 -3.2662862 -346.65865 0 197800 -346.65865 -346.65865 0.37490959 1.0308279 -0.20481496 0.29871587 -346.65865 0 197900 -346.65865 -346.65865 -0.24255146 -0.30240315 -0.038330618 -0.38692062 -346.65865 0 198000 -346.65865 -346.65865 0.0041492018 0.29124981 -0.089982462 -0.18881974 -346.65865 0 198100 -346.65865 -346.65865 0.10023805 0.16124253 0.022887261 0.11658437 -346.65865 0 198200 -346.65865 -346.65865 0.0047241392 0.0049055275 -0.00050092709 0.0097678171 -346.65865 0 198242 -346.65865 -346.65865 -0.0044781156 -0.019372488 -0.025688916 0.031627057 -346.65865 0 Loop time of 3.74459 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.657746941 -346.65865109 -346.65865109 Force two-norm initial, final = 0.556007 5.62027e-05 Force max component initial, final = 0.515883 3.88235e-05 Final line search alpha, max atom move = 1 3.88235e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4368 | 3.4368 | 3.4368 | 0.0 | 91.78 Neigh | 0.087494 | 0.087494 | 0.087494 | 0.0 | 2.34 Comm | 0.06012 | 0.06012 | 0.06012 | 0.0 | 1.61 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.03 Other | | 0.1587 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 198242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198242 -346.63179 -346.63179 48.572024 -65.119162 -4.7801732 215.61541 -346.63179 0 198300 -346.63204 -346.63204 2.8598834 2.1537672 3.7884342 2.6374489 -346.63204 0 198400 -346.63204 -346.63204 -0.41317799 -0.14878669 -1.0357815 -0.054965832 -346.63204 0 198500 -346.63204 -346.63204 -0.30793418 -0.25714082 -0.29200214 -0.37465957 -346.63204 0 198600 -346.63204 -346.63204 0.016029247 -0.21696904 -0.054046431 0.31910322 -346.63204 0 198700 -346.63204 -346.63204 0.016047864 0.028773067 0.0067315716 0.012638953 -346.63204 0 198800 -346.63204 -346.63204 0.015643151 0.023843505 0.017742247 0.0053437011 -346.63204 0 198900 -346.63204 -346.63204 0.0080671834 -0.00037747756 0.016227165 0.0083518631 -346.63204 0 199000 -346.63204 -346.63204 0.027091893 0.015548953 0.027753949 0.037972776 -346.63204 0 199100 -346.63204 -346.63204 -0.00055653283 0.00025873403 -0.0038597705 0.001931438 -346.63204 0 199200 -346.63204 -346.63204 -0.00028001183 -0.00030691777 0.0020126606 -0.0025457783 -346.63204 0 199276 -346.63204 -346.63204 0.00042484238 -0.0010302097 0.0025678853 -0.00026314848 -346.63204 0 Loop time of 5.72669 on 1 procs for 1034 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.631792392 -346.632043039 -346.632043039 Force two-norm initial, final = 0.285986 3.77447e-06 Force max component initial, final = 0.264718 3.15284e-06 Final line search alpha, max atom move = 1 3.15284e-06 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3367 | 5.3367 | 5.3367 | 0.0 | 93.19 Neigh | 0.053117 | 0.053117 | 0.053117 | 0.0 | 0.93 Comm | 0.088158 | 0.088158 | 0.088158 | 0.0 | 1.54 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.01 Modify | 0.0020044 | 0.0020044 | 0.0020044 | 0.0 | 0.04 Other | | 0.2463 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 199276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199276 -346.63089 -346.63089 0.048305784 -5.3466567 -1.1211801 6.6127542 -346.63089 0 199300 -346.6309 -346.6309 3.4983851 6.7824819 3.7673627 -0.054689357 -346.6309 0 199400 -346.6309 -346.6309 1.1055402 0.16875226 1.8374072 1.3104611 -346.6309 0 199500 -346.6309 -346.6309 1.1649579 -0.24056743 2.0496816 1.6857595 -346.6309 0 199600 -346.6309 -346.6309 0.46132618 0.3851601 0.84678448 0.15203396 -346.6309 0 199690 -346.6309 -346.6309 -0.045882337 -0.042015606 -0.072683707 -0.0229477 -346.6309 0 Loop time of 2.29048 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.6308856 -346.630902738 -346.630902738 Force two-norm initial, final = 0.0217127 0.000119642 Force max component initial, final = 0.00811923 8.92421e-05 Final line search alpha, max atom move = 1 8.92421e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1435 | 2.1435 | 2.1435 | 0.0 | 93.58 Neigh | 0.012589 | 0.012589 | 0.012589 | 0.0 | 0.55 Comm | 0.034841 | 0.034841 | 0.034841 | 0.0 | 1.52 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.09861 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 199690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199690 -346.65505 -346.65505 -42.345608 60.043711 4.7666126 -191.84715 -346.65505 0 199700 -346.65521 -346.65521 -49.868868 -97.969828 4.8142922 -56.451068 -346.65521 0 199800 -346.65525 -346.65525 0.94864809 1.7347077 1.1074969 0.0037396402 -346.65525 0 199900 -346.65525 -346.65525 -0.15505389 0.35600963 -0.85794412 0.036772809 -346.65525 0 200000 -346.65525 -346.65525 -0.015897717 0.58680369 -0.096343546 -0.53815329 -346.65525 0 200100 -346.65525 -346.65525 -0.0018600822 -0.036576081 -0.023022746 0.05401858 -346.65525 0 200200 -346.65525 -346.65525 0.0040909649 0.0035282693 0.0064554775 0.0022891479 -346.65525 0 200300 -346.65525 -346.65525 0.0001778461 0.00044868398 0.00064247464 -0.00055762033 -346.65525 0 200400 -346.65525 -346.65525 -4.3433047e-06 0.00010568896 0.00013546368 -0.00025418256 -346.65525 0 200465 -346.65525 -346.65525 4.3599279e-08 1.5789001e-07 1.5968674e-07 -1.8677891e-07 -346.65525 0 Loop time of 4.29293 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.655047863 -346.655254964 -346.655254964 Force two-norm initial, final = 0.255438 9.37979e-10 Force max component initial, final = 0.235553 2.29332e-10 Final line search alpha, max atom move = 1 2.29332e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9985 | 3.9985 | 3.9985 | 0.0 | 93.14 Neigh | 0.040765 | 0.040765 | 0.040765 | 0.0 | 0.95 Comm | 0.066371 | 0.066371 | 0.066371 | 0.0 | 1.55 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.03 Other | | 0.1856 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712 ave 7712 max 7712 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 = 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 : 200465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200465 -346.70409 -346.70409 -87.952709 117.13305 9.4281099 -390.41929 -346.70409 0 200500 -346.70483 -346.70483 -42.298238 -8.6382338 -57.882851 -60.373629 -346.70483 0 200600 -346.7049 -346.7049 -3.1028269 8.5265109 -8.247032 -9.5879595 -346.7049 0 200700 -346.7049 -346.7049 -1.8620822 -1.4116879 -2.5971504 -1.5774083 -346.7049 0 200800 -346.7049 -346.7049 -0.82962782 -0.7398932 -1.0204583 -0.72853194 -346.7049 0 200900 -346.7049 -346.7049 0.036065395 0.085467371 -0.032221539 0.054950353 -346.7049 0 201000 -346.7049 -346.7049 -6.0228951e-05 0.00034146923 0.00038851792 -0.000910674 -346.7049 0 201014 -346.7049 -346.7049 0.00028729401 0.002571629 -0.0057125709 0.0040028239 -346.7049 0 Loop time of 3.22299 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.704091514 -346.704901164 -346.704901164 Force two-norm initial, final = 0.51684 9.23535e-06 Force max component initial, final = 0.479333 7.01288e-06 Final line search alpha, max atom move = 1 7.01288e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8461 | 2.8461 | 2.8461 | 0.0 | 88.30 Neigh | 0.18715 | 0.18715 | 0.18715 | 0.0 | 5.81 Comm | 0.057039 | 0.057039 | 0.057039 | 0.0 | 1.77 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.03 Other | | 0.1315 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201014 -346.77769 -346.77769 -132.17753 169.42912 12.270026 -578.23173 -346.77769 0 201100 -346.77944 -346.77944 0.80304211 -15.878486 -33.146687 51.4343 -346.77944 0 201200 -346.77947 -346.77947 -0.077113841 1.2168318 1.1794952 -2.6276685 -346.77947 0 201300 -346.77947 -346.77947 -1.0000156 -0.10010787 -2.6006895 -0.29924937 -346.77947 0 201400 -346.77947 -346.77947 0.050814635 0.12309263 0.23879042 -0.20943915 -346.77947 0 201500 -346.77947 -346.77947 0.10728859 0.075928435 0.1011992 0.14473814 -346.77947 0 201600 -346.77947 -346.77947 0.014018958 0.018278725 0.019975801 0.0038023488 -346.77947 0 201700 -346.77947 -346.77947 0.000159167 0.00026784502 0.0001194514 9.0204583e-05 -346.77947 0 201800 -346.77947 -346.77947 5.950555e-07 3.5510535e-06 8.7224668e-07 -2.6381337e-06 -346.77947 0 201888 -346.77947 -346.77947 -1.3229792e-08 -7.2315014e-09 -3.3457179e-08 9.9930364e-10 -346.77947 0 Loop time of 4.99816 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.777686727 -346.779474845 -346.779474845 Force two-norm initial, final = 0.763917 5.14616e-11 Force max component initial, final = 0.70983 4.10658e-11 Final line search alpha, max atom move = 1 4.10658e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5269 | 4.5269 | 4.5269 | 0.0 | 90.57 Neigh | 0.17735 | 0.17735 | 0.17735 | 0.0 | 3.55 Comm | 0.083098 | 0.083098 | 0.083098 | 0.0 | 1.66 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.03 Other | | 0.2088 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 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 : 201888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201888 -346.87517 -346.87517 -172.16114 217.87149 20.669097 -755.02402 -346.87517 0 201900 -346.87769 -346.87769 36.615792 81.187342 8.0722447 20.587788 -346.87769 0 202000 -346.87825 -346.87825 -3.914577 -3.5139792 18.761925 -26.991677 -346.87825 0 202100 -346.87826 -346.87826 0.96964366 0.70410427 2.4791622 -0.27433551 -346.87826 0 202200 -346.87826 -346.87826 0.14986301 0.84996458 -1.969573 1.5691974 -346.87826 0 202300 -346.87826 -346.87826 0.21300446 0.71793607 -0.94011006 0.86118737 -346.87826 0 202400 -346.87826 -346.87826 0.034214207 -0.00055314544 0.046055545 0.057140221 -346.87826 0 202500 -346.87826 -346.87826 -0.0026826306 -0.0050021388 -0.00066416183 -0.0023815912 -346.87826 0 202600 -346.87826 -346.87826 1.327392e-07 -3.4164017e-07 2.0589738e-07 5.339604e-07 -346.87826 0 202650 -346.87826 -346.87826 -4.4554447e-07 9.7481609e-08 -7.8226766e-07 -6.5184737e-07 -346.87826 0 Loop time of 4.3128 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.87517234 -346.878260178 -346.878260178 Force two-norm initial, final = 0.996437 1.26607e-09 Force max component initial, final = 0.926685 9.59945e-10 Final line search alpha, max atom move = 1 9.59945e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.947 | 3.947 | 3.947 | 0.0 | 91.52 Neigh | 0.11209 | 0.11209 | 0.11209 | 0.0 | 2.60 Comm | 0.069813 | 0.069813 | 0.069813 | 0.0 | 1.62 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.03 Other | | 0.1821 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 202650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202650 -346.99542 -346.99542 -209.07069 256.547 30.970784 -914.72986 -346.99542 0 202700 -346.99982 -346.99982 -7.4510817 -39.843319 -13.326763 30.816837 -346.99982 0 202800 -347.00003 -347.00003 0.75556972 0.66683755 2.3180692 -0.71819755 -347.00003 0 202900 -347.00004 -347.00004 -2.3938993 -2.0135711 -5.2243499 0.05622318 -347.00004 0 203000 -347.00004 -347.00004 0.82896651 0.14125788 1.0539849 1.2916568 -347.00004 0 203099 -347.00004 -347.00004 0.02948477 0.084578645 0.0078682129 -0.0039925488 -347.00004 0 Loop time of 2.66801 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.995418709 -347.000038574 -347.000038574 Force two-norm initial, final = 1.20515 0.000139405 Force max component initial, final = 1.12243 0.000103739 Final line search alpha, max atom move = 1 0.000103739 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3361 | 2.3361 | 2.3361 | 0.0 | 87.56 Neigh | 0.17469 | 0.17469 | 0.17469 | 0.0 | 6.55 Comm | 0.048428 | 0.048428 | 0.048428 | 0.0 | 1.82 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.03 Other | | 0.1077 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 203099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203099 -347.13656 -347.13656 -240.87267 283.7871 44.380822 -1050.7859 -347.13656 0 203100 -347.13699 -347.13699 137.38382 197.80444 120.68202 93.665009 -347.13699 0 203200 -347.14274 -347.14274 -7.1586573 0.46781825 -26.451434 4.5076435 -347.14274 0 203300 -347.14281 -347.14281 -2.1475073 -0.10801997 -5.0274655 -1.3070363 -347.14281 0 203400 -347.14281 -347.14281 1.1340563 3.0729878 4.6990684 -4.3698875 -347.14281 0 203500 -347.14282 -347.14282 -0.23999092 -0.13320906 -0.80397082 0.21720713 -347.14282 0 203600 -347.14282 -347.14282 -0.077320809 -0.090571172 -0.042528376 -0.098862879 -347.14282 0 203700 -347.14282 -347.14282 0.016804357 0.036950897 -0.013301204 0.026763379 -347.14282 0 203800 -347.14282 -347.14282 -0.00010665527 -0.00054662377 0.00032611197 -9.9454016e-05 -347.14282 0 203870 -347.14282 -347.14282 3.3311229e-07 6.0761377e-07 6.1332759e-08 3.3039035e-07 -347.14282 0 Loop time of 4.46651 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.136563063 -347.142815627 -347.142815627 Force two-norm initial, final = 1.38176 1.81922e-09 Force max component initial, final = 1.28901 7.44993e-10 Final line search alpha, max atom move = 1 7.44993e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0038 | 4.0038 | 4.0038 | 0.0 | 89.64 Neigh | 0.20002 | 0.20002 | 0.20002 | 0.0 | 4.48 Comm | 0.076393 | 0.076393 | 0.076393 | 0.0 | 1.71 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.03 Other | | 0.1845 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 203870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203870 -347.29569 -347.29569 -267.30698 293.69532 62.714578 -1158.3308 -347.29569 0 203900 -347.30301 -347.30301 -51.784475 -89.106572 -12.252466 -53.994387 -347.30301 0 204000 -347.30347 -347.30347 -1.2482773 -0.43290838 0.80518059 -4.1171042 -347.30347 0 204100 -347.30348 -347.30348 0.46196099 4.601942 -1.8361157 -1.3799434 -347.30348 0 204200 -347.30348 -347.30348 0.17443307 -0.17696937 0.40469911 0.29556947 -347.30348 0 204300 -347.30348 -347.30348 0.022909581 0.051124381 0.059687847 -0.042083484 -347.30348 0 204400 -347.30348 -347.30348 0.015125407 0.031365806 0.055334875 -0.041324461 -347.30348 0 204419 -347.30348 -347.30348 -0.028368927 -0.034766157 -0.041913447 -0.008427175 -347.30348 0 Loop time of 3.18194 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.295687033 -347.303484791 -347.303484791 Force two-norm initial, final = 1.51869 9.11834e-05 Force max component initial, final = 1.42046 5.13837e-05 Final line search alpha, max atom move = 1 5.13837e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8512 | 2.8512 | 2.8512 | 0.0 | 89.61 Neigh | 0.14322 | 0.14322 | 0.14322 | 0.0 | 4.50 Comm | 0.054555 | 0.054555 | 0.054555 | 0.0 | 1.71 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.03 Other | | 0.1317 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 204419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204419 -347.46843 -347.46843 -285.505 285.52023 87.038956 -1229.0742 -347.46843 0 204500 -347.47742 -347.47742 26.613239 58.207999 -25.127764 46.759483 -347.47742 0 204600 -347.47744 -347.47744 0.094486315 0.14592033 0.51853577 -0.38099715 -347.47744 0 204700 -347.47745 -347.47745 -0.82596396 0.081613555 -0.05768306 -2.5018224 -347.47745 0 204800 -347.47745 -347.47745 0.0056922964 0.0078717102 0.011345017 -0.0021398382 -347.47745 0 204900 -347.47745 -347.47745 -0.0001619739 -0.00092452748 0.000493354 -5.4748216e-05 -347.47745 0 205000 -347.47745 -347.47745 -2.1773483e-06 2.6647534e-05 -1.3492055e-05 -1.9687524e-05 -347.47745 0 205100 -347.47745 -347.47745 -2.0791657e-09 3.2645729e-09 -4.0909956e-09 -5.4110745e-09 -347.47745 0 205129 -347.47745 -347.47745 7.7436692e-09 8.004029e-09 1.0515979e-08 4.7110002e-09 -347.47745 0 Loop time of 4.00055 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.468434704 -347.477446997 -347.477446997 Force two-norm initial, final = 1.60619 2.03435e-11 Force max component initial, final = 1.50667 1.28871e-11 Final line search alpha, max atom move = 1 1.28871e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6813 | 3.6813 | 3.6813 | 0.0 | 92.02 Neigh | 0.084049 | 0.084049 | 0.084049 | 0.0 | 2.10 Comm | 0.063867 | 0.063867 | 0.063867 | 0.0 | 1.60 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.03 Other | | 0.1697 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 205129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205129 -347.64864 -347.64864 -292.51745 255.29915 119.61338 -1252.4649 -347.64864 0 205200 -347.65805 -347.65805 -105.89381 2.6163358 -161.97142 -158.32634 -347.65805 0 205300 -347.65826 -347.65826 3.1876555 2.2586659 2.5625431 4.7417576 -347.65826 0 205400 -347.65827 -347.65827 -1.3548545 -1.6950064 0.57381897 -2.9433762 -347.65827 0 205500 -347.65827 -347.65827 -1.0168258 -3.8477749 0.27446974 0.52282766 -347.65827 0 205600 -347.65827 -347.65827 0.054249904 0.69159405 -0.053527317 -0.47531702 -347.65827 0 205700 -347.65827 -347.65827 -0.30763169 -0.30841663 -0.6151981 0.00071966321 -347.65827 0 205800 -347.65827 -347.65827 -0.15265894 -0.11010137 -0.19164912 -0.15622632 -347.65827 0 205900 -347.65827 -347.65827 0.041498411 0.07024826 0.027114793 0.027132182 -347.65827 0 206000 -347.65827 -347.65827 -0.0046603417 -6.2651148e-05 -0.0041968142 -0.0097215599 -347.65827 0 206100 -347.65827 -347.65827 -0.010123579 -0.0078834768 -0.00010908433 -0.022378175 -347.65827 0 206200 -347.65827 -347.65827 -0.012624257 -0.012528578 -0.0115256 -0.013818592 -347.65827 0 206300 -347.65827 -347.65827 -2.2244198e-06 -1.780492e-05 -1.6866564e-05 2.7998225e-05 -347.65827 0 206400 -347.65827 -347.65827 -1.8207591e-09 1.0430752e-08 7.8672134e-09 -2.3760243e-08 -347.65827 0 206409 -347.65827 -347.65827 -8.4526283e-09 -1.3710654e-08 1.0110885e-08 -2.1758116e-08 -347.65827 0 Loop time of 7.2665 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.64864342 -347.658269539 -347.658269539 Force two-norm initial, final = 1.63146 3.42621e-11 Force max component initial, final = 1.53477 2.66672e-11 Final line search alpha, max atom move = 1 2.66672e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6306 | 6.6306 | 6.6306 | 0.0 | 91.25 Neigh | 0.20832 | 0.20832 | 0.20832 | 0.0 | 2.87 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 1.63 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.01 Modify | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.03 Other | | 0.3061 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 206409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206409 -347.82816 -347.82816 -287.07617 199.18551 157.44234 -1217.8564 -347.82816 0 206500 -347.83721 -347.83721 29.516718 45.082166 -0.49169335 43.959682 -347.83721 0 206600 -347.83751 -347.83751 3.1010264 3.7866136 2.8377301 2.6787356 -347.83751 0 206700 -347.83752 -347.83752 -1.6472797 -1.0615326 -4.3417133 0.4614067 -347.83752 0 206800 -347.83752 -347.83752 0.43596248 1.1025124 0.71235818 -0.50698315 -347.83752 0 206900 -347.83752 -347.83752 2.0485537 3.4130135 3.4519353 -0.71928756 -347.83752 0 207000 -347.83752 -347.83752 -0.1161457 -0.021994011 -0.093365832 -0.23307726 -347.83752 0 207100 -347.83752 -347.83752 -0.028261088 -0.011189162 0.054158956 -0.12775306 -347.83752 0 207200 -347.83752 -347.83752 -0.0082715671 0.0073684177 0.043133987 -0.075317106 -347.83752 0 207300 -347.83752 -347.83752 0.057215276 0.084255479 0.010808262 0.076582087 -347.83752 0 207400 -347.83752 -347.83752 0.0070342382 0.010447093 0.0025758845 0.0080797374 -347.83752 0 207500 -347.83752 -347.83752 -0.0039561416 -0.0040849381 -0.011181506 0.003398019 -347.83752 0 207600 -347.83752 -347.83752 -0.0011867414 0.0028325368 -0.00062317602 -0.0057695849 -347.83752 0 207632 -347.83752 -347.83752 -0.00060519047 -0.0015151043 -0.00018512422 -0.00011534292 -347.83752 0 Loop time of 7.01197 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.828164735 -347.837520916 -347.837520916 Force two-norm initial, final = 1.58221 3.03119e-06 Force max component initial, final = 1.49181 1.8549e-06 Final line search alpha, max atom move = 1 1.8549e-06 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3418 | 6.3418 | 6.3418 | 0.0 | 90.44 Neigh | 0.25799 | 0.25799 | 0.25799 | 0.0 | 3.68 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 1.68 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.01 Modify | 0.002317 | 0.002317 | 0.002317 | 0.0 | 0.03 Other | | 0.2914 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 166 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 : 207632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207632 -347.99685 -347.99685 -268.10677 115.44853 203.39706 -1123.1659 -347.99685 0 207700 -348.00455 -348.00455 -18.975232 32.16812 -21.285393 -67.808424 -348.00455 0 207800 -348.00494 -348.00494 5.8774965 -1.0276095 -23.892713 42.552812 -348.00494 0 207900 -348.00498 -348.00498 -0.54935939 -4.9020989 -1.5270603 4.7810811 -348.00498 0 208000 -348.00498 -348.00498 0.61546945 1.1670039 0.52973391 0.14967058 -348.00498 0 208100 -348.00498 -348.00498 0.075067464 -0.11810221 0.78848925 -0.44518465 -348.00498 0 208200 -348.00498 -348.00498 0.24706418 0.2699228 0.43081716 0.040452567 -348.00498 0 208300 -348.00498 -348.00498 -0.10054251 -0.090406344 -0.11171195 -0.099509244 -348.00498 0 208400 -348.00498 -348.00498 0.061198532 0.035853536 0.087340985 0.060401073 -348.00498 0 208474 -348.00498 -348.00498 0.041943901 0.024411557 0.039158269 0.062261876 -348.00498 0 Loop time of 5.03085 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.996851204 -348.004982703 -348.004982703 Force two-norm initial, final = 1.45966 9.54258e-05 Force max component initial, final = 1.37534 7.62576e-05 Final line search alpha, max atom move = 1 7.62576e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3695 | 4.3695 | 4.3695 | 0.0 | 86.85 Neigh | 0.36484 | 0.36484 | 0.36484 | 0.0 | 7.25 Comm | 0.093298 | 0.093298 | 0.093298 | 0.0 | 1.85 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.03 Other | | 0.2014 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 235 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208474 -348.14353 -348.14353 -228.66921 11.269297 257.19923 -954.47617 -348.14353 0 208500 -348.14892 -348.14892 40.98274 2.3616921 69.158051 51.428476 -348.14892 0 208600 -348.14957 -348.14957 -4.9635253 -12.323822 -8.1061586 5.5394042 -348.14957 0 208700 -348.14958 -348.14958 1.4788858 4.4378995 -3.0860888 3.0848467 -348.14958 0 208800 -348.14958 -348.14958 0.18059016 0.32954666 0.30735477 -0.095130933 -348.14958 0 208900 -348.14958 -348.14958 -0.062610626 -0.013688527 -0.080391244 -0.093752106 -348.14958 0 209000 -348.14958 -348.14958 0.21398727 0.27009745 0.14645887 0.22540551 -348.14958 0 209100 -348.14958 -348.14958 -0.077691382 -0.099633494 -0.10547986 -0.027960792 -348.14958 0 209200 -348.14958 -348.14958 0.096463389 0.056951159 0.058285567 0.17415344 -348.14958 0 209300 -348.14958 -348.14958 -0.008098333 0.0090220333 0.0070717789 -0.040388811 -348.14958 0 209400 -348.14958 -348.14958 -7.0032196e-08 -3.2755387e-08 -1.1237836e-07 -6.4962846e-08 -348.14958 0 209500 -348.14958 -348.14958 -1.5076384e-09 -2.8243367e-08 2.5360528e-08 -1.6400765e-09 -348.14958 0 209600 -348.14958 -348.14958 1.9171701e-09 2.495315e-09 -8.8100092e-10 4.1371961e-09 -348.14958 0 209661 -348.14958 -348.14958 4.4849617e-10 3.2147485e-09 -6.8951227e-10 -1.1797477e-09 -348.14958 0 Loop time of 6.67923 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 = -348.143528192 -348.14957685 -348.14957685 Force two-norm initial, final = 1.25762 4.70855e-12 Force max component initial, final = 1.16842 3.93398e-12 Final line search alpha, max atom move = 1 3.93398e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1333 | 6.1333 | 6.1333 | 0.0 | 91.83 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 2.28 Comm | 0.10796 | 0.10796 | 0.10796 | 0.0 | 1.62 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Modify | 0.0022619 | 0.0022619 | 0.0022619 | 0.0 | 0.03 Other | | 0.2828 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 209661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209661 -348.25758 -348.25758 -178.16691 -111.35505 310.752 -733.89767 -348.25758 0 209700 -348.26082 -348.26082 -34.32227 -16.040805 -145.13575 58.20975 -348.26082 0 209800 -348.2612 -348.2612 2.5785732 5.9232569 6.537868 -4.7254052 -348.2612 0 209900 -348.26123 -348.26123 -0.62351123 -1.0401803 -0.10199082 -0.72836257 -348.26123 0 210000 -348.26123 -348.26123 0.3023859 -0.069357097 -0.080448391 1.0569632 -348.26123 0 210100 -348.26123 -348.26123 -0.0055465464 -0.011667242 -0.0067991508 0.0018267538 -348.26123 0 210200 -348.26123 -348.26123 0.0022868111 0.0070726063 0.033853204 -0.034065377 -348.26123 0 210300 -348.26123 -348.26123 -0.00030595103 -0.00045723181 0.0034933423 -0.0039539636 -348.26123 0 210400 -348.26123 -348.26123 4.7881521e-08 -3.833908e-07 -3.4224718e-07 8.6928255e-07 -348.26123 0 210483 -348.26123 -348.26123 2.5427384e-08 9.527513e-08 -4.1631144e-09 -1.4829864e-08 -348.26123 0 Loop time of 4.77784 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.257579284 -348.261232813 -348.261232813 Force two-norm initial, final = 1.02002 1.33738e-10 Force max component initial, final = 0.898163 1.16581e-10 Final line search alpha, max atom move = 1 1.16581e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2597 | 4.2597 | 4.2597 | 0.0 | 89.15 Neigh | 0.23741 | 0.23741 | 0.23741 | 0.0 | 4.97 Comm | 0.082823 | 0.082823 | 0.082823 | 0.0 | 1.73 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.01 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.03 Other | | 0.1961 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 152 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 : 210483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210483 -348.33148 -348.33148 -114.87556 -235.32566 358.41953 -467.72056 -348.33148 0 210500 -348.33284 -348.33284 74.033291 85.538519 84.776939 51.784416 -348.33284 0 210600 -348.33307 -348.33307 2.1436456 -5.4931543 7.8312992 4.092792 -348.33307 0 210700 -348.33307 -348.33307 1.9216816 2.7091635 0.69594207 2.3599392 -348.33307 0 210800 -348.33307 -348.33307 -2.7702048 -4.6951553 -2.2229893 -1.3924697 -348.33307 0 210900 -348.33307 -348.33307 -0.030122044 -0.097405621 0.16251756 -0.15547807 -348.33307 0 211000 -348.33307 -348.33307 -0.0062056163 -0.022287444 0.058483727 -0.054813133 -348.33307 0 211098 -348.33307 -348.33307 -0.041925967 -0.031821202 -0.039925263 -0.054031436 -348.33307 0 Loop time of 3.55437 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.33147997 -348.333074923 -348.333074923 Force two-norm initial, final = 0.795431 0.000102364 Force max component initial, final = 0.572299 6.61197e-05 Final line search alpha, max atom move = 1 6.61197e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1926 | 3.1926 | 3.1926 | 0.0 | 89.82 Neigh | 0.15264 | 0.15264 | 0.15264 | 0.0 | 4.29 Comm | 0.060704 | 0.060704 | 0.060704 | 0.0 | 1.71 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.03 Other | | 0.147 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 211098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211098 -348.36285 -348.36285 -47.529506 -347.13236 397.11985 -192.57601 -348.36285 0 211100 -348.36299 -348.36299 -24.481741 -12.209883 -55.408621 -5.8267182 -348.36299 0 211200 -348.36327 -348.36327 3.7236412 4.0404813 6.2665187 0.86392363 -348.36327 0 211300 -348.36327 -348.36327 -1.4599282 -3.5312917 -0.9115636 0.063070739 -348.36327 0 211400 -348.36327 -348.36327 0.22975632 0.62962152 0.40675625 -0.34710882 -348.36327 0 211500 -348.36327 -348.36327 -0.055651686 -0.18127602 0.056682491 -0.042361534 -348.36327 0 211600 -348.36327 -348.36327 0.0052716658 -0.016844406 -0.021788572 0.054447975 -348.36327 0 211700 -348.36327 -348.36327 -0.0032893168 -0.0023629998 -0.0048975952 -0.0026073555 -348.36327 0 211750 -348.36327 -348.36327 -0.0031026545 0.00011956838 -0.0034605196 -0.0059670122 -348.36327 0 Loop time of 3.62186 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.362852232 -348.363267301 -348.363267301 Force two-norm initial, final = 0.691246 8.47304e-06 Force max component initial, final = 0.485854 7.30064e-06 Final line search alpha, max atom move = 1 7.30064e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3714 | 3.3714 | 3.3714 | 0.0 | 93.09 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 1.04 Comm | 0.055882 | 0.055882 | 0.055882 | 0.0 | 1.54 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.03 Other | | 0.1555 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 211750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211750 -348.35525 -348.35525 10.876123 -437.62614 416.58013 53.674384 -348.35525 0 211800 -348.35546 -348.35546 1.7474911 5.4557803 -4.062317 3.8490099 -348.35546 0 211900 -348.35547 -348.35547 0.82284694 2.234604 0.66227939 -0.42834253 -348.35547 0 212000 -348.35547 -348.35547 1.4714519 0.87139085 1.4580517 2.0849132 -348.35547 0 212100 -348.35547 -348.35547 0.3196482 0.41620583 0.49860953 0.044129239 -348.35547 0 212200 -348.35547 -348.35547 -0.046117877 0.1206023 -0.11157922 -0.14737671 -348.35547 0 212300 -348.35547 -348.35547 -0.11402863 -0.096653837 -0.10278431 -0.14264774 -348.35547 0 212400 -348.35547 -348.35547 0.020163004 -0.036017258 -0.016688582 0.11319485 -348.35547 0 212500 -348.35547 -348.35547 0.0045954393 0.0051175315 -0.0057330359 0.014401822 -348.35547 0 212600 -348.35547 -348.35547 0.0039911631 0.0047550389 0.019062031 -0.011843581 -348.35547 0 212700 -348.35547 -348.35547 0.000658617 0.001306171 -0.0071657388 0.0078354188 -348.35547 0 212800 -348.35547 -348.35547 -0.0065257562 -0.0087154038 0.0012497361 -0.012111601 -348.35547 0 212900 -348.35547 -348.35547 -0.001729863 0.00088931913 -0.0061726318 9.3723553e-05 -348.35547 0 213000 -348.35547 -348.35547 -6.8058812e-05 -0.00032793773 -1.4851344e-05 0.00013861264 -348.35547 0 213100 -348.35547 -348.35547 -2.7745395e-07 2.9001446e-06 1.1587625e-06 -4.891269e-06 -348.35547 0 213200 -348.35547 -348.35547 -1.7389994e-08 -1.3845668e-07 -9.8579386e-08 1.8486608e-07 -348.35547 0 213300 -348.35547 -348.35547 7.7483815e-08 1.5132159e-07 6.34889e-08 1.7640955e-08 -348.35547 0 213387 -348.35547 -348.35547 1.5577749e-09 -5.767498e-10 1.8447705e-09 3.4053041e-09 -348.35547 0 Loop time of 9.01949 on 1 procs for 1637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.355253158 -348.355465883 -348.355465883 Force two-norm initial, final = 0.742738 5.14189e-12 Force max component initial, final = 0.535386 4.16594e-12 Final line search alpha, max atom move = 1 4.16594e-12 Iterations, force evaluations = 1637 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4547 | 8.4547 | 8.4547 | 0.0 | 93.74 Neigh | 0.034422 | 0.034422 | 0.034422 | 0.0 | 0.38 Comm | 0.13659 | 0.13659 | 0.13659 | 0.0 | 1.51 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Modify | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.03 Other | | 0.3901 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 213387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213387 -348.30665 -348.30665 79.960125 0.42896571 -83.530004 322.98141 -348.30665 0 213400 -348.3072 -348.3072 132.18558 136.51826 129.45898 130.5795 -348.3072 0 213500 -348.30733 -348.30733 6.5141319 7.7016775 11.840697 2.1378252e-05 -348.30733 0 213600 -348.30733 -348.30733 0.18173023 -0.32138046 1.1056869 -0.2391158 -348.30733 0 213700 -348.30734 -348.30734 -0.13721534 -0.15975226 -0.61688331 0.36498955 -348.30734 0 213800 -348.30734 -348.30734 -0.0011059103 0.031459832 0.015738376 -0.050515938 -348.30734 0 213900 -348.30734 -348.30734 -0.0015575758 -0.0043588502 -0.011708153 0.011394276 -348.30734 0 213930 -348.30734 -348.30734 -0.0011162482 -0.0022757453 -0.0012737338 0.00020073454 -348.30734 0 Loop time of 3.06758 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.306647201 -348.307335095 -348.307335095 Force two-norm initial, final = 0.42497 8.12382e-06 Force max component initial, final = 0.395135 2.78439e-06 Final line search alpha, max atom move = 1 2.78439e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8114 | 2.8114 | 2.8114 | 0.0 | 91.65 Neigh | 0.07518 | 0.07518 | 0.07518 | 0.0 | 2.45 Comm | 0.049829 | 0.049829 | 0.049829 | 0.0 | 1.62 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.03 Other | | 0.1299 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 213930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213930 -348.25937 -348.25937 76.193535 -477.94527 385.91748 320.6084 -348.25937 0 214000 -348.2602 -348.2602 -2.1443761 2.3029734 -27.932973 19.196871 -348.2602 0 214100 -348.26021 -348.26021 -1.7880406 -0.52095029 -1.3383927 -3.5047787 -348.26021 0 214200 -348.26022 -348.26022 -2.5654796 -2.9956365 -4.2682618 -0.43254045 -348.26022 0 214300 -348.26022 -348.26022 0.15000572 -0.43733065 1.3979367 -0.51058884 -348.26022 0 214400 -348.26022 -348.26022 -0.09997355 -0.18954454 0.009151745 -0.11952785 -348.26022 0 214500 -348.26022 -348.26022 0.013610712 0.010498839 0.015498128 0.014835171 -348.26022 0 214528 -348.26022 -348.26022 -0.0032550395 -0.00043772884 -0.016857905 0.0075305157 -348.26022 0 Loop time of 3.50474 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.259371117 -348.260215741 -348.260215741 Force two-norm initial, final = 0.856039 2.26778e-05 Force max component initial, final = 0.584764 2.06215e-05 Final line search alpha, max atom move = 1 2.06215e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1068 | 3.1068 | 3.1068 | 0.0 | 88.65 Neigh | 0.19159 | 0.19159 | 0.19159 | 0.0 | 5.47 Comm | 0.061567 | 0.061567 | 0.061567 | 0.0 | 1.76 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.03 Other | | 0.1434 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 214528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214528 -348.19391 -348.19391 108.69877 -486.07675 366.25751 445.91555 -348.19391 0 214600 -348.1953 -348.1953 2.5641923 3.4825457 -0.80182037 5.0118517 -348.1953 0 214700 -348.19532 -348.19532 0.33709167 0.96711662 0.117397 -0.073238618 -348.19532 0 214800 -348.19532 -348.19532 0.94250393 1.3601042 0.41000007 1.0574075 -348.19532 0 214900 -348.19532 -348.19532 -0.17691544 -0.10451435 0.066542103 -0.49277408 -348.19532 0 215000 -348.19532 -348.19532 0.053681522 -0.25982757 0.085174517 0.33569762 -348.19532 0 215100 -348.19532 -348.19532 0.02135221 0.016385324 0.040170352 0.0075009535 -348.19532 0 215200 -348.19532 -348.19532 -7.16581e-05 0.00013915029 -5.6848124e-06 -0.00034843978 -348.19532 0 215300 -348.19532 -348.19532 2.8955646e-06 2.6525617e-06 2.5479563e-06 3.486176e-06 -348.19532 0 215400 -348.19532 -348.19532 -1.397374e-08 -1.5063496e-08 -1.4884102e-08 -1.1973622e-08 -348.19532 0 215467 -348.19532 -348.19532 -4.6132332e-09 2.5074294e-09 -9.187307e-09 -7.159822e-09 -348.19532 0 Loop time of 5.30616 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.193906061 -348.19532057 -348.19532057 Force two-norm initial, final = 0.937336 2.14609e-11 Force max component initial, final = 0.594758 1.12399e-11 Final line search alpha, max atom move = 1 1.12399e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8617 | 4.8617 | 4.8617 | 0.0 | 91.62 Neigh | 0.13225 | 0.13225 | 0.13225 | 0.0 | 2.49 Comm | 0.085797 | 0.085797 | 0.085797 | 0.0 | 1.62 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.01 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.03 Other | | 0.2242 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 215467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215467 -348.12132 -348.12132 122.57193 -462.35389 329.77756 500.29212 -348.12132 0 215500 -348.12289 -348.12289 1.0809899 -7.1658363 17.086457 -6.677651 -348.12289 0 215600 -348.12299 -348.12299 1.6593578 -2.7361566 10.306444 -2.5922139 -348.12299 0 215700 -348.123 -348.123 1.1406263 1.8917875 0.65575463 0.87433672 -348.123 0 215800 -348.123 -348.123 0.80166543 0.81439316 0.62487892 0.96572422 -348.123 0 215900 -348.123 -348.123 -0.0096767644 -0.0081488094 -0.036417342 0.015535858 -348.123 0 216000 -348.123 -348.123 0.00028780691 0.00065571458 0.00071413709 -0.00050643094 -348.123 0 216100 -348.123 -348.123 -3.5226245e-05 -0.00010540619 -3.3964532e-05 3.3691991e-05 -348.123 0 216200 -348.123 -348.123 -9.8600034e-09 5.0120602e-09 6.1679449e-08 -9.6271519e-08 -348.123 0 216295 -348.123 -348.123 -2.4839814e-09 6.236632e-09 1.1954831e-09 -1.4884059e-08 -348.123 0 Loop time of 4.68971 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.121317329 -348.122996208 -348.122996208 Force two-norm initial, final = 0.943647 2.24484e-11 Force max component initial, final = 0.612219 1.82121e-11 Final line search alpha, max atom move = 1 1.82121e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2846 | 4.2846 | 4.2846 | 0.0 | 91.36 Neigh | 0.12934 | 0.12934 | 0.12934 | 0.0 | 2.76 Comm | 0.076302 | 0.076302 | 0.076302 | 0.0 | 1.63 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0015886 | 0.0015886 | 0.0015886 | 0.0 | 0.03 Other | | 0.1976 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 216295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216295 -348.05072 -348.05072 121.45641 -409.42644 281.48582 492.30985 -348.05072 0 216300 -348.05179 -348.05179 -54.623699 -12.173116 -99.500709 -52.197272 -348.05179 0 216400 -348.05227 -348.05227 -9.1792412 -9.8680776 -17.871862 0.20221647 -348.05227 0 216500 -348.05229 -348.05229 -3.004418 1.0549703 -2.7015014 -7.3667228 -348.05229 0 216600 -348.05229 -348.05229 -1.3100941 -1.37677 -1.7124202 -0.84109208 -348.05229 0 216700 -348.05229 -348.05229 0.065592536 1.2498294 0.19508861 -1.2481404 -348.05229 0 216800 -348.05229 -348.05229 -0.16385362 -0.17402212 -0.30068844 -0.016850281 -348.05229 0 216900 -348.05229 -348.05229 0.20281995 0.24602096 0.16810717 0.19433173 -348.05229 0 217000 -348.05229 -348.05229 -0.0055950688 -0.0057513608 -0.0039643504 -0.0070694952 -348.05229 0 217100 -348.05229 -348.05229 -2.5634705e-05 0.002516087 -0.0012591744 -0.0013338167 -348.05229 0 217193 -348.05229 -348.05229 -8.8239898e-05 0.0018641326 -0.00023093376 -0.0018979186 -348.05229 0 Loop time of 5.05165 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.050717483 -348.052288059 -348.052288059 Force two-norm initial, final = 0.874106 3.27935e-06 Force max component initial, final = 0.602527 2.3226e-06 Final line search alpha, max atom move = 1 2.3226e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6543 | 4.6543 | 4.6543 | 0.0 | 92.13 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 1.99 Comm | 0.080584 | 0.080584 | 0.080584 | 0.0 | 1.60 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.03 Other | | 0.2142 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 217193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217193 -347.98917 -347.98917 106.24061 -336.87846 224.44857 431.15171 -347.98917 0 217200 -347.98999 -347.98999 -28.329325 -49.716606 -24.1666 -11.104768 -347.98999 0 217300 -347.99035 -347.99035 -6.6279461 -9.6649107 -10.630783 0.4118548 -347.99035 0 217400 -347.99036 -347.99036 1.3204759 1.8741239 -1.1222782 3.2095819 -347.99036 0 217500 -347.99036 -347.99036 0.55776649 1.1412047 -0.024228961 0.55632378 -347.99036 0 217600 -347.99036 -347.99036 1.2149014 1.7756959 0.9883112 0.88069702 -347.99036 0 217700 -347.99036 -347.99036 -0.014853397 -0.073666762 -0.053182376 0.082288947 -347.99036 0 217800 -347.99036 -347.99036 0.02570167 0.026600417 0.039505792 0.010998802 -347.99036 0 217817 -347.99036 -347.99036 -0.0025229677 -0.005028978 -0.0035557274 0.0010158022 -347.99036 0 Loop time of 3.75568 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.989174802 -347.990364465 -347.990364465 Force two-norm initial, final = 0.74024 8.42765e-06 Force max component initial, final = 0.527743 6.15759e-06 Final line search alpha, max atom move = 1 6.15759e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2408 | 3.2408 | 3.2408 | 0.0 | 86.29 Neigh | 0.29316 | 0.29316 | 0.29316 | 0.0 | 7.81 Comm | 0.070421 | 0.070421 | 0.070421 | 0.0 | 1.88 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.03 Other | | 0.1498 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 186 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217817 -347.94178 -347.94178 81.931065 -249.37887 163.3139 331.85817 -347.94178 0 217900 -347.94249 -347.94249 3.1337663 4.0691489 1.4474052 3.8847448 -347.94249 0 218000 -347.94249 -347.94249 0.51927136 0.40579059 0.70705815 0.44496533 -347.94249 0 218100 -347.94249 -347.94249 0.07803317 1.0991167 -0.42787017 -0.43714699 -347.94249 0 218200 -347.94249 -347.94249 0.017344548 0.035665422 0.045094033 -0.028725812 -347.94249 0 218300 -347.94249 -347.94249 0.036500579 0.058555573 0.038792229 0.012153936 -347.94249 0 218400 -347.94249 -347.94249 0.0021419804 0.0011340197 -0.021604904 0.026896826 -347.94249 0 218500 -347.94249 -347.94249 0.0052349685 0.00044520116 0.0084205848 0.0068391196 -347.94249 0 218600 -347.94249 -347.94249 -8.9744153e-09 -2.7320507e-06 -2.8819921e-06 5.5871196e-06 -347.94249 0 218642 -347.94249 -347.94249 -1.8518108e-08 -6.1017705e-08 -6.3892393e-08 6.9355774e-08 -347.94249 0 Loop time of 4.62297 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.94178173 -347.942491507 -347.942491507 Force two-norm initial, final = 0.559039 1.70486e-10 Force max component initial, final = 0.406251 8.48972e-11 Final line search alpha, max atom move = 1 8.48972e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2926 | 4.2926 | 4.2926 | 0.0 | 92.85 Neigh | 0.059777 | 0.059777 | 0.059777 | 0.0 | 1.29 Comm | 0.071636 | 0.071636 | 0.071636 | 0.0 | 1.55 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.03 Other | | 0.197 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 218642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218642 -347.91189 -347.91189 50.688148 -154.69459 97.963592 208.79544 -347.91189 0 218700 -347.91217 -347.91217 -1.5689296 -0.0016852664 -3.6883188 -1.0167847 -347.91217 0 218800 -347.91218 -347.91218 0.44170322 -0.72531555 -0.016028393 2.0664536 -347.91218 0 218900 -347.91218 -347.91218 -0.43635768 -3.6217841 0.41084835 1.9018627 -347.91218 0 219000 -347.91218 -347.91218 -0.028507791 -0.11434298 -0.016771792 0.0455914 -347.91218 0 219100 -347.91218 -347.91218 0.12569358 0.20968182 -0.035007178 0.2024061 -347.91218 0 219200 -347.91218 -347.91218 -0.0561084 -0.060782996 -0.096842841 -0.010699363 -347.91218 0 219300 -347.91218 -347.91218 -0.0048218037 -0.038340702 0.027491261 -0.00361597 -347.91218 0 219400 -347.91218 -347.91218 0.0061088672 0.0099170538 0.01709114 -0.0086815922 -347.91218 0 219421 -347.91218 -347.91218 0.011785854 0.023250719 0.027371533 -0.015264691 -347.91218 0 Loop time of 4.38448 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.91189052 -347.912176311 -347.912176311 Force two-norm initial, final = 0.348439 4.90096e-05 Force max component initial, final = 0.255621 3.351e-05 Final line search alpha, max atom move = 1 3.351e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0586 | 4.0586 | 4.0586 | 0.0 | 92.57 Neigh | 0.069202 | 0.069202 | 0.069202 | 0.0 | 1.58 Comm | 0.068638 | 0.068638 | 0.068638 | 0.0 | 1.57 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.01 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.03 Other | | 0.1862 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 219421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219421 -347.9014 -347.9014 20.358339 -51.473213 34.838369 77.709862 -347.9014 0 219500 -347.90145 -347.90145 -0.7022102 -6.9162802 -0.10179924 4.9114488 -347.90145 0 219600 -347.90145 -347.90145 0.13937301 0.66597307 -0.22426676 -0.023587283 -347.90145 0 219700 -347.90145 -347.90145 0.29462626 0.031330911 0.42608029 0.42646757 -347.90145 0 219800 -347.90145 -347.90145 -0.64163018 -0.37925033 -0.37250929 -1.1731309 -347.90145 0 219900 -347.90145 -347.90145 -0.064906004 -0.043080266 0.031449501 -0.18308725 -347.90145 0 220000 -347.90145 -347.90145 -0.0065571591 0.041830335 -0.039068573 -0.02243324 -347.90145 0 220100 -347.90145 -347.90145 -0.012066388 -0.0016303671 -0.081206607 0.04663781 -347.90145 0 220200 -347.90145 -347.90145 -0.023109665 0.020665638 -0.038240288 -0.051754344 -347.90145 0 220300 -347.90145 -347.90145 -0.0042872725 -0.016633941 0.010984674 -0.0072125509 -347.90145 0 220400 -347.90145 -347.90145 0.002145013 -0.0016144291 0.0018521337 0.0061973344 -347.90145 0 220422 -347.90145 -347.90145 -0.00052800079 -0.0006410693 -0.00063237644 -0.00031055663 -347.90145 0 Loop time of 5.56452 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.901404835 -347.901449836 -347.901449836 Force two-norm initial, final = 0.125508 1.72292e-06 Force max component initial, final = 0.0951426 7.84922e-07 Final line search alpha, max atom move = 1 7.84922e-07 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2011 | 5.2011 | 5.2011 | 0.0 | 93.47 Neigh | 0.037789 | 0.037789 | 0.037789 | 0.0 | 0.68 Comm | 0.084424 | 0.084424 | 0.084424 | 0.0 | 1.52 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.01 Modify | 0.0019057 | 0.0019057 | 0.0019057 | 0.0 | 0.03 Other | | 0.2389 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 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 : 220422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220422 -347.91101 -347.91101 -17.255129 46.624908 -30.2285 -68.161797 -347.91101 0 220500 -347.91104 -347.91104 0.28105348 -0.47968525 0.59025431 0.73259139 -347.91104 0 220600 -347.91104 -347.91104 -0.12821206 0.39347957 0.27363633 -1.0517521 -347.91104 0 220700 -347.91104 -347.91104 -0.0058745227 0.0057801915 0.099000989 -0.12240475 -347.91104 0 220800 -347.91104 -347.91104 -0.1389719 -0.2080429 -0.087960505 -0.1209123 -347.91104 0 220900 -347.91104 -347.91104 -0.034633742 -0.052803615 -0.017573162 -0.033524449 -347.91104 0 221000 -347.91104 -347.91104 9.1387342e-06 -0.00055081894 -0.0017125305 0.0022907656 -347.91104 0 221004 -347.91104 -347.91104 -0.0048901784 -0.0080176898 -0.0021182263 -0.004534619 -347.91104 0 Loop time of 3.24505 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.91100696 -347.911043747 -347.911043747 Force two-norm initial, final = 0.111008 1.25103e-05 Force max component initial, final = 0.0834544 9.81607e-06 Final line search alpha, max atom move = 1 9.81607e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0266 | 3.0266 | 3.0266 | 0.0 | 93.27 Neigh | 0.028408 | 0.028408 | 0.028408 | 0.0 | 0.88 Comm | 0.049654 | 0.049654 | 0.049654 | 0.0 | 1.53 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0011129 | 0.0011129 | 0.0011129 | 0.0 | 0.03 Other | | 0.139 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 221004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221004 -347.94007 -347.94007 -48.464721 144.94632 -92.662061 -197.67843 -347.94007 0 221100 -347.94033 -347.94033 -4.0529158 -17.252928 5.9571213 -0.86294086 -347.94033 0 221200 -347.94034 -347.94034 0.14542684 0.85523417 -0.70928461 0.29033096 -347.94034 0 221300 -347.94034 -347.94034 -0.96995927 -0.50323354 -1.2713531 -1.1352911 -347.94034 0 221400 -347.94034 -347.94034 -0.10944299 -0.19333444 0.033547066 -0.16854161 -347.94034 0 221500 -347.94034 -347.94034 0.069932676 0.11715115 -0.056302603 0.14894948 -347.94034 0 221600 -347.94034 -347.94034 -0.0088691115 -0.0054843326 -0.020709546 -0.0004134559 -347.94034 0 221700 -347.94034 -347.94034 0.0035060544 -0.0028507838 -0.0036738135 0.017042761 -347.94034 0 221756 -347.94034 -347.94034 -0.00092340525 -0.00096089425 -0.0009172891 -0.00089203241 -347.94034 0 Loop time of 4.23494 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.940073899 -347.940335417 -347.940335417 Force two-norm initial, final = 0.328802 1.96762e-06 Force max component initial, final = 0.242025 1.17629e-06 Final line search alpha, max atom move = 1 1.17629e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9239 | 3.9239 | 3.9239 | 0.0 | 92.65 Neigh | 0.062891 | 0.062891 | 0.062891 | 0.0 | 1.49 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 1.56 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.03 Other | | 0.1805 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52192 ave 52192 max 52192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52192 Ave neighs/atom = 449.931 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 : 221756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221756 -347.98671 -347.98671 -78.372367 237.82656 -154.01935 -318.92431 -347.98671 0 221800 -347.98735 -347.98735 -1.5576329 -18.798731 -19.555077 33.680909 -347.98735 0 221900 -347.98737 -347.98737 0.80111548 -0.001371956 0.17281609 2.2319023 -347.98737 0 222000 -347.98737 -347.98737 0.065624645 0.089746228 -0.13183097 0.23895868 -347.98737 0 222100 -347.98737 -347.98737 -0.0056186936 0.0039188133 -0.0059549682 -0.014819926 -347.98737 0 222148 -347.98737 -347.98737 -0.014489889 0.023166058 -0.0097013882 -0.056934337 -347.98737 0 Loop time of 2.39776 on 1 procs for 392 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.986706844 -347.987372986 -347.987372986 Force two-norm initial, final = 0.534534 0.000114078 Force max component initial, final = 0.390449 6.97079e-05 Final line search alpha, max atom move = 1 6.97079e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1275 | 2.1275 | 2.1275 | 0.0 | 88.73 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 5.44 Comm | 0.044544 | 0.044544 | 0.044544 | 0.0 | 1.86 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.03 Other | | 0.09431 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 222148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222148 -348.04761 -348.04761 -101.60855 320.96562 -212.23706 -413.55421 -348.04761 0 222200 -348.0487 -348.0487 5.0236805 22.903472 -28.57363 20.7412 -348.0487 0 222300 -348.04874 -348.04874 -0.93356553 -1.2847166 -1.1168017 -0.39917831 -348.04874 0 222400 -348.04874 -348.04874 -0.54253723 -0.86037345 -0.81223862 0.045000379 -348.04874 0 222500 -348.04874 -348.04874 -0.0017158529 -0.049627921 -0.081947536 0.1264279 -348.04874 0 222600 -348.04874 -348.04874 0.010247175 -0.0041130361 -0.1269984 0.16185297 -348.04874 0 222700 -348.04874 -348.04874 -0.014732434 -0.013645464 0.0014157189 -0.031967557 -348.04874 0 222800 -348.04874 -348.04874 -0.00025336472 0.00018456401 -0.0011907008 0.0002460426 -348.04874 0 222900 -348.04874 -348.04874 1.1250938e-05 3.2155813e-05 -6.1884821e-06 7.785484e-06 -348.04874 0 223000 -348.04874 -348.04874 5.567757e-08 9.9125387e-08 2.6268773e-08 4.1638549e-08 -348.04874 0 223029 -348.04874 -348.04874 6.9545061e-08 5.8738897e-08 1.077537e-07 4.2142581e-08 -348.04874 0 Loop time of 5.34435 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.047609477 -348.048739506 -348.048739506 Force two-norm initial, final = 0.707052 1.59187e-10 Force max component initial, final = 0.506265 1.31912e-10 Final line search alpha, max atom move = 1 1.31912e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8967 | 4.8967 | 4.8967 | 0.0 | 91.62 Neigh | 0.13146 | 0.13146 | 0.13146 | 0.0 | 2.46 Comm | 0.081702 | 0.081702 | 0.081702 | 0.0 | 1.53 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.01 Modify | 0.0017364 | 0.0017364 | 0.0017364 | 0.0 | 0.03 Other | | 0.2323 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 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 : 223029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223029 -348.11779 -348.11779 -116.00672 390.10632 -265.95085 -472.17563 -348.11779 0 223100 -348.11927 -348.11927 16.03033 14.012516 16.223924 17.85455 -348.11927 0 223200 -348.1193 -348.1193 -9.125227 -11.905553 -10.125318 -5.3448099 -348.1193 0 223300 -348.1193 -348.1193 -2.1687913 -3.6957109 -1.6836376 -1.1270254 -348.1193 0 223400 -348.1193 -348.1193 0.049740752 0.077525011 0.0071401192 0.064557126 -348.1193 0 223500 -348.1193 -348.1193 -0.2718619 -0.46352592 -0.14617715 -0.20588263 -348.1193 0 223600 -348.1193 -348.1193 -0.11789613 -0.095811873 -0.09377711 -0.16409942 -348.1193 0 223700 -348.1193 -348.1193 -0.051176588 0.03590744 -0.024313873 -0.16512333 -348.1193 0 223800 -348.1193 -348.1193 0.051136518 0.034914347 0.071544735 0.046950472 -348.1193 0 223900 -348.1193 -348.1193 0.00032233521 0.0015115566 -0.0023103299 0.001765779 -348.1193 0 224000 -348.1193 -348.1193 5.8651693e-06 2.6430299e-05 5.1645818e-06 -1.3999373e-05 -348.1193 0 224100 -348.1193 -348.1193 -5.7036954e-09 4.1640883e-08 2.8329278e-08 -8.7081247e-08 -348.1193 0 224107 -348.1193 -348.1193 2.9326479e-07 8.0998229e-08 4.8689334e-07 3.1190279e-07 -348.1193 0 Loop time of 6.27621 on 1 procs for 1078 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.117793523 -348.119300018 -348.119300018 Force two-norm initial, final = 0.834558 7.76127e-10 Force max component initial, final = 0.577962 5.96002e-10 Final line search alpha, max atom move = 1 5.96002e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7847 | 5.7847 | 5.7847 | 0.0 | 92.17 Neigh | 0.12391 | 0.12391 | 0.12391 | 0.0 | 1.97 Comm | 0.10434 | 0.10434 | 0.10434 | 0.0 | 1.66 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.01 Modify | 0.0021374 | 0.0021374 | 0.0021374 | 0.0 | 0.03 Other | | 0.2606 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 224107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224107 -348.19034 -348.19034 -117.17798 442.9141 -311.90749 -482.54056 -348.19034 0 224200 -348.19197 -348.19197 -0.5399161 1.7265651 -2.7719373 -0.57437605 -348.19197 0 224300 -348.19197 -348.19197 0.13286588 -1.1880764 0.13329167 1.4533823 -348.19197 0 224400 -348.19197 -348.19197 0.13752783 0.27360643 0.5011546 -0.36217755 -348.19197 0 224500 -348.19197 -348.19197 -0.015756297 -0.074627439 -0.17317129 0.20052984 -348.19197 0 224562 -348.19197 -348.19197 -0.032164184 -0.028437987 -0.034471388 -0.033583177 -348.19197 0 Loop time of 2.64952 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.190344174 -348.19197394 -348.19197394 Force two-norm initial, final = 0.904678 6.85022e-05 Force max component initial, final = 0.590575 4.21926e-05 Final line search alpha, max atom move = 1 4.21926e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.406 | 2.406 | 2.406 | 0.0 | 90.81 Neigh | 0.088699 | 0.088699 | 0.088699 | 0.0 | 3.35 Comm | 0.043314 | 0.043314 | 0.043314 | 0.0 | 1.63 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.03 Other | | 0.1104 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 224562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224562 -348.25642 -348.25642 -106.66949 467.34293 -350.35955 -436.99185 -348.25642 0 224600 -348.25771 -348.25771 19.737018 11.220271 15.495596 32.495186 -348.25771 0 224700 -348.25782 -348.25782 9.5708798 18.664557 3.7857785 6.2623043 -348.25782 0 224800 -348.25783 -348.25783 -0.91872669 -2.1980609 -1.7410234 1.1829042 -348.25783 0 224900 -348.25783 -348.25783 0.1644223 -0.33280191 1.7216752 -0.8956064 -348.25783 0 225000 -348.25783 -348.25783 -0.018805943 -0.12199303 -0.053458792 0.11903399 -348.25783 0 225100 -348.25783 -348.25783 0.12919141 0.22785542 0.25033024 -0.090611431 -348.25783 0 225200 -348.25783 -348.25783 0.015911639 -0.017023847 -0.030581137 0.095339902 -348.25783 0 225300 -348.25783 -348.25783 0.11483848 0.066183093 0.18712258 0.091209766 -348.25783 0 225400 -348.25783 -348.25783 0.00049448704 -0.0018694059 0.0011870244 0.0021658426 -348.25783 0 225500 -348.25783 -348.25783 -7.0039872e-06 -7.7594725e-06 -6.0805441e-06 -7.1719449e-06 -348.25783 0 225519 -348.25783 -348.25783 -2.2726306e-05 -1.5632667e-05 -5.4185948e-05 1.6396966e-06 -348.25783 0 Loop time of 5.65212 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.256424845 -348.257827775 -348.257827775 Force two-norm initial, final = 0.906503 6.96492e-08 Force max component initial, final = 0.571904 6.63181e-08 Final line search alpha, max atom move = 1 6.63181e-08 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0535 | 5.0535 | 5.0535 | 0.0 | 89.41 Neigh | 0.26737 | 0.26737 | 0.26737 | 0.0 | 4.73 Comm | 0.096526 | 0.096526 | 0.096526 | 0.0 | 1.71 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.01 Modify | 0.0019104 | 0.0019104 | 0.0019104 | 0.0 | 0.03 Other | | 0.2324 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 225519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225519 -348.30566 -348.30566 -79.79787 461.97289 -376.24171 -325.12479 -348.30566 0 225600 -348.30652 -348.30652 3.2364619 1.9087453 5.4277926 2.3728479 -348.30652 0 225700 -348.30652 -348.30652 0.094394804 -2.1306734 -0.72175313 3.1356109 -348.30652 0 225800 -348.30653 -348.30653 -0.29706799 -0.1555085 -0.39353085 -0.3421646 -348.30653 0 225900 -348.30653 -348.30653 0.0053351232 -0.18207595 -0.042972763 0.24105409 -348.30653 0 226000 -348.30653 -348.30653 0.089732531 0.088794704 0.11309163 0.067311254 -348.30653 0 226100 -348.30653 -348.30653 -0.017500559 -0.018366318 -0.0095731457 -0.024562214 -348.30653 0 226200 -348.30653 -348.30653 1.5252118e-05 -4.8734384e-05 -1.3770924e-05 0.00010826166 -348.30653 0 226300 -348.30653 -348.30653 7.7171782e-08 1.6863039e-08 1.353627e-07 7.9289611e-08 -348.30653 0 226400 -348.30653 -348.30653 -3.3287792e-08 -4.5583209e-08 -1.1486008e-07 6.0579911e-08 -348.30653 0 226452 -348.30653 -348.30653 -1.9415688e-10 -9.3509657e-10 7.4855404e-09 -7.1329145e-09 -348.30653 0 Loop time of 5.3236 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.30565549 -348.306525309 -348.306525309 Force two-norm initial, final = 0.838883 1.94207e-11 Force max component initial, final = 0.565269 9.16106e-12 Final line search alpha, max atom move = 1 9.16106e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9203 | 4.9203 | 4.9203 | 0.0 | 92.42 Neigh | 0.085538 | 0.085538 | 0.085538 | 0.0 | 1.61 Comm | 0.082852 | 0.082852 | 0.082852 | 0.0 | 1.56 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.01 Modify | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.04 Other | | 0.2326 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 226452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226452 -348.32723 -348.32723 -33.682503 425.76803 -384.39492 -142.42062 -348.32723 0 226500 -348.32753 -348.32753 12.749263 1.1748372 17.36592 19.707031 -348.32753 0 226600 -348.32754 -348.32754 0.54326226 -1.2775515 3.0244798 -0.11714147 -348.32754 0 226700 -348.32754 -348.32754 -0.26569294 0.20730729 -1.1788236 0.17443747 -348.32754 0 226800 -348.32754 -348.32754 -0.012035356 0.077381072 -0.84262178 0.72913464 -348.32754 0 226900 -348.32754 -348.32754 -0.0053328449 0.24046265 -0.32250272 0.066041531 -348.32754 0 227000 -348.32754 -348.32754 -0.080903544 -0.1266246 -0.014393266 -0.10169276 -348.32754 0 227100 -348.32754 -348.32754 -0.0078057663 -0.0095421986 -0.013569806 -0.00030529473 -348.32754 0 227200 -348.32754 -348.32754 0.016983565 0.025062246 0.010379677 0.015508771 -348.32754 0 227300 -348.32754 -348.32754 -0.0010386553 0.00048992317 -0.0026680491 -0.00093784016 -348.32754 0 227400 -348.32754 -348.32754 0.0022746162 -0.0082304943 0.0016695455 0.013384797 -348.32754 0 227500 -348.32754 -348.32754 6.3476952e-05 -0.00051087593 0.00060186218 9.9444598e-05 -348.32754 0 227600 -348.32754 -348.32754 4.1793056e-05 3.5362849e-05 5.3959966e-05 3.6056354e-05 -348.32754 0 227700 -348.32754 -348.32754 1.6377307e-08 4.7793019e-08 -3.0863863e-08 3.2202765e-08 -348.32754 0 227726 -348.32754 -348.32754 1.4453584e-08 2.0584634e-08 2.4804082e-08 -2.0279653e-09 -348.32754 0 Loop time of 7.08974 on 1 procs for 1274 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.32723101 -348.327542773 -348.327542773 Force two-norm initial, final = 0.725305 5.47549e-11 Force max component initial, final = 0.520926 3.03554e-11 Final line search alpha, max atom move = 1 3.03554e-11 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5979 | 6.5979 | 6.5979 | 0.0 | 93.06 Neigh | 0.076099 | 0.076099 | 0.076099 | 0.0 | 1.07 Comm | 0.10936 | 0.10936 | 0.10936 | 0.0 | 1.54 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.01 Modify | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.03 Other | | 0.3034 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 227726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227726 -348.31188 -348.31188 26.450212 353.11 -373.36806 99.608697 -348.31188 0 227800 -348.3121 -348.3121 -0.30803871 -0.27595261 -1.6402026 0.99203906 -348.3121 0 227900 -348.3121 -348.3121 0.37441483 -2.4529234 3.387124 0.18904388 -348.3121 0 228000 -348.3121 -348.3121 0.3535438 0.29267457 0.59273635 0.17522048 -348.3121 0 228100 -348.3121 -348.3121 -0.053791154 -0.010488058 -0.10765864 -0.043226761 -348.3121 0 228200 -348.3121 -348.3121 -0.003321933 0.0012851112 0.0024442683 -0.013695178 -348.3121 0 228299 -348.3121 -348.3121 -1.9083825e-06 -1.4971417e-06 -2.1067395e-06 -2.1212664e-06 -348.3121 0 Loop time of 3.22791 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.31188018 -348.312099169 -348.312099169 Force two-norm initial, final = 0.64209 4.40412e-09 Force max component initial, final = 0.4568 2.59523e-09 Final line search alpha, max atom move = 1 2.59523e-09 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9694 | 2.9694 | 2.9694 | 0.0 | 91.99 Neigh | 0.06944 | 0.06944 | 0.06944 | 0.0 | 2.15 Comm | 0.051428 | 0.051428 | 0.051428 | 0.0 | 1.59 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.03 Other | | 0.1364 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 228299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228299 -348.25431 -348.25431 95.326207 248.60758 -347.1214 384.49244 -348.25431 0 228300 -348.25444 -348.25444 -79.876732 -21.098981 -114.86415 -103.66706 -348.25444 0 228400 -348.25536 -348.25536 -8.962045 -8.8744673 -4.7086632 -13.303004 -348.25536 0 228500 -348.25537 -348.25537 0.15039542 0.1280862 2.0489797 -1.7258797 -348.25537 0 228600 -348.25537 -348.25537 -0.60991228 -0.42494149 -0.32150429 -1.0832911 -348.25537 0 228700 -348.25537 -348.25537 -0.044487893 -0.35091655 -0.010650164 0.22810304 -348.25537 0 228800 -348.25537 -348.25537 -0.32578506 -0.46611783 -0.53498494 0.023747587 -348.25537 0 228900 -348.25537 -348.25537 0.053637137 0.050570959 0.075519062 0.03482139 -348.25537 0 229000 -348.25537 -348.25537 -0.020051403 0.0016888386 0.00075654757 -0.062599596 -348.25537 0 229100 -348.25537 -348.25537 -0.0054133087 0.0034496091 -0.003449686 -0.016239849 -348.25537 0 229152 -348.25537 -348.25537 0.0027248888 0.010667747 0.00024272164 -0.0027358026 -348.25537 0 Loop time of 4.7887 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.254310188 -348.25536685 -348.25536685 Force two-norm initial, final = 0.717375 1.66701e-05 Force max component initial, final = 0.470422 1.30511e-05 Final line search alpha, max atom move = 1 1.30511e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4201 | 4.4201 | 4.4201 | 0.0 | 92.30 Neigh | 0.087981 | 0.087981 | 0.087981 | 0.0 | 1.84 Comm | 0.075982 | 0.075982 | 0.075982 | 0.0 | 1.59 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.01 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.03 Other | | 0.2026 | | | 4.23 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: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 229152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229152 -348.15492 -348.15492 166.11589 125.68845 -305.68096 678.34019 -348.15492 0 229200 -348.15774 -348.15774 10.271055 2.7244284 11.811275 16.277462 -348.15774 0 229300 -348.15784 -348.15784 1.564716 0.84326457 -0.28204565 4.132929 -348.15784 0 229400 -348.15785 -348.15785 -2.4159949 -2.1234875 -3.6030015 -1.5214958 -348.15785 0 229500 -348.15785 -348.15785 -1.1777113 -1.3382519 -0.40260145 -1.7922805 -348.15785 0 229600 -348.15785 -348.15785 -0.041806781 0.0079697589 -0.087617548 -0.045772552 -348.15785 0 229700 -348.15785 -348.15785 0.055994826 0.16192872 -0.0067398786 0.012795639 -348.15785 0 229800 -348.15785 -348.15785 0.0078419528 0.0078885228 0.00059435436 0.015042981 -348.15785 0 229900 -348.15785 -348.15785 0.014522858 0.010696677 0.016826231 0.016045666 -348.15785 0 230000 -348.15785 -348.15785 0.0023067989 0.0016972954 0.0041976719 0.0010254295 -348.15785 0 230100 -348.15785 -348.15785 -0.000462775 0.00085297332 -0.0051452526 0.0029039543 -348.15785 0 230174 -348.15785 -348.15785 -0.00049593923 0.00082382266 -0.00010437366 -0.0022072667 -348.15785 0 Loop time of 5.73732 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.154922395 -348.157847007 -348.157847007 Force two-norm initial, final = 0.955675 3.1974e-06 Force max component initial, final = 0.830019 2.70043e-06 Final line search alpha, max atom move = 1 2.70043e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2999 | 5.2999 | 5.2999 | 0.0 | 92.38 Neigh | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.76 Comm | 0.091185 | 0.091185 | 0.091185 | 0.0 | 1.59 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 Modify | 0.0019376 | 0.0019376 | 0.0019376 | 0.0 | 0.03 Other | | 0.2431 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 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 : 230174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230174 -348.01997 -348.01997 225.66486 -3.0421851 -256.85961 936.89638 -348.01997 0 230200 -348.02485 -348.02485 -23.870187 -28.680422 -32.579603 -10.350535 -348.02485 0 230300 -348.02534 -348.02534 -0.61659069 -2.1023695 -0.29527836 0.54787577 -348.02534 0 230400 -348.02534 -348.02534 -0.41195261 -0.59156948 -2.1723271 1.5280387 -348.02534 0 230500 -348.02535 -348.02535 0.20836095 0.084171193 0.0062839554 0.53462771 -348.02535 0 230600 -348.02535 -348.02535 -0.17659411 -0.71247812 -0.36839606 0.55109186 -348.02535 0 230700 -348.02535 -348.02535 0.16837795 0.11134842 0.013024485 0.38076094 -348.02535 0 230800 -348.02535 -348.02535 -0.019652589 -0.10189294 -0.11747993 0.1604151 -348.02535 0 230900 -348.02535 -348.02535 -0.03597292 -0.11260833 -0.047506848 0.052196422 -348.02535 0 230986 -348.02535 -348.02535 -0.021558272 -0.024297954 -0.021162594 -0.01921427 -348.02535 0 Loop time of 4.58812 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.019966161 -348.025345386 -348.025345386 Force two-norm initial, final = 1.23636 4.69591e-05 Force max component initial, final = 1.14658 2.97453e-05 Final line search alpha, max atom move = 1 2.97453e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2025 | 4.2025 | 4.2025 | 0.0 | 91.59 Neigh | 0.11623 | 0.11623 | 0.11623 | 0.0 | 2.53 Comm | 0.074242 | 0.074242 | 0.074242 | 0.0 | 1.62 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.03 Other | | 0.1934 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230986 -347.8597 -347.8597 272.62931 -120.27991 -206.21374 1144.3816 -347.8597 0 231000 -347.86612 -347.86612 31.875276 31.064833 29.974488 34.586506 -347.86612 0 231100 -347.8674 -347.8674 1.5660052 1.1104162 8.3119653 -4.7243659 -347.8674 0 231200 -347.86741 -347.86741 -3.0747054 -3.2503952 -3.1950114 -2.7787095 -347.86741 0 231300 -347.86741 -347.86741 0.28633537 1.0289273 -0.45433154 0.28441032 -347.86741 0 231400 -347.86741 -347.86741 -0.70081402 -0.65648667 -0.64977075 -0.79618464 -347.86741 0 231500 -347.86741 -347.86741 0.00096745188 0.00077111768 0.15614274 -0.1540115 -347.86741 0 231600 -347.86741 -347.86741 -0.054772409 -0.026516267 0.033503923 -0.17130488 -347.86741 0 231700 -347.86741 -347.86741 -0.019189895 -0.023260861 -0.041957285 0.0076484626 -347.86741 0 231800 -347.86741 -347.86741 0.00028833264 -0.00033497243 0.0014352643 -0.00023529399 -347.86741 0 231808 -347.86741 -347.86741 -0.00055181189 -0.00040536301 -0.00015892254 -0.0010911501 -347.86741 0 Loop time of 4.68425 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.859697165 -347.867406893 -347.867406893 Force two-norm initial, final = 1.48856 2.0549e-06 Force max component initial, final = 1.40084 1.3354e-06 Final line search alpha, max atom move = 1 1.3354e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2652 | 4.2652 | 4.2652 | 0.0 | 91.05 Neigh | 0.14498 | 0.14498 | 0.14498 | 0.0 | 3.10 Comm | 0.076728 | 0.076728 | 0.076728 | 0.0 | 1.64 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.01 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.03 Other | | 0.1955 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 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 : 231808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231808 -347.68571 -347.68571 303.60895 -214.0447 -158.09993 1282.9715 -347.68571 0 231900 -347.69492 -347.69492 0.49492717 -13.777909 17.198238 -1.9355475 -347.69492 0 232000 -347.695 -347.695 -0.13807991 -1.2527845 1.6341163 -0.7955715 -347.695 0 232100 -347.695 -347.695 -1.5689558 -4.1939188 2.0966866 -2.6096353 -347.695 0 232200 -347.69501 -347.69501 -0.018958005 0.38292184 -0.16101794 -0.27877791 -347.69501 0 232300 -347.69501 -347.69501 0.033016948 0.016097804 0.051305899 0.03164714 -347.69501 0 232400 -347.69501 -347.69501 0.0024019229 0.016323597 -0.014416944 0.005299115 -347.69501 0 232500 -347.69501 -347.69501 0.016701213 0.019879414 0.024771882 0.0054523433 -347.69501 0 232600 -347.69501 -347.69501 0.012675003 0.0058572679 0.014912528 0.017255213 -347.69501 0 232700 -347.69501 -347.69501 -0.0016637172 -0.0024641168 -0.0049788287 0.0024517939 -347.69501 0 232800 -347.69501 -347.69501 -0.0037840274 0.0025152086 -0.0047275994 -0.0091396914 -347.69501 0 232900 -347.69501 -347.69501 -5.7239983e-05 -0.0019086217 0.0022677986 -0.00053089689 -347.69501 0 232964 -347.69501 -347.69501 -3.455392e-05 -2.8384486e-06 5.6166825e-06 -0.00010643999 -347.69501 0 Loop time of 6.53557 on 1 procs for 1156 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.685712035 -347.695005102 -347.695005102 Force two-norm initial, final = 1.66707 1.31e-07 Force max component initial, final = 1.57093 1.30305e-07 Final line search alpha, max atom move = 1 1.30305e-07 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9873 | 5.9873 | 5.9873 | 0.0 | 91.61 Neigh | 0.16339 | 0.16339 | 0.16339 | 0.0 | 2.50 Comm | 0.10614 | 0.10614 | 0.10614 | 0.0 | 1.62 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.01 Modify | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 0.03 Other | | 0.2761 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232964 -347.50885 -347.50885 314.27503 -280.9268 -117.06407 1340.816 -347.50885 0 233000 -347.51809 -347.51809 28.216783 1.9528213 46.971813 35.725714 -347.51809 0 233100 -347.51867 -347.51867 -1.7608703 -2.7509342 1.31653 -3.8482066 -347.51867 0 233200 -347.51867 -347.51867 -1.0632032 -0.38083522 -2.2252375 -0.58353701 -347.51867 0 233300 -347.51867 -347.51867 -0.30879578 -0.20491084 -0.80356019 0.082083689 -347.51867 0 233400 -347.51868 -347.51868 -0.57258167 -0.47151769 -0.50801458 -0.73821274 -347.51868 0 233500 -347.51868 -347.51868 0.30337212 0.37037239 0.27838244 0.26136153 -347.51868 0 233600 -347.51868 -347.51868 -0.14900421 -0.14031747 -0.16018156 -0.14651359 -347.51868 0 233613 -347.51868 -347.51868 0.011986215 0.055115756 0.07736675 -0.096523861 -347.51868 0 Loop time of 3.76377 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.50884947 -347.518675057 -347.518675057 Force two-norm initial, final = 1.74776 0.00016964 Force max component initial, final = 1.64231 0.000118207 Final line search alpha, max atom move = 1 0.000118207 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3674 | 3.3674 | 3.3674 | 0.0 | 89.47 Neigh | 0.17478 | 0.17478 | 0.17478 | 0.0 | 4.64 Comm | 0.064678 | 0.064678 | 0.064678 | 0.0 | 1.72 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.03 Other | | 0.1554 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 111 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233613 -347.33798 -347.33798 307.1955 -318.34156 -83.608611 1323.5367 -347.33798 0 233700 -347.34726 -347.34726 -15.648209 -17.552286 -16.099076 -13.293266 -347.34726 0 233800 -347.34733 -347.34733 -0.24736713 -4.9289898 2.1681036 2.0187848 -347.34733 0 233900 -347.34733 -347.34733 1.1087291 2.9935274 1.2072739 -0.87461396 -347.34733 0 234000 -347.34733 -347.34733 0.0013961458 -0.053175416 0.084537381 -0.027173528 -347.34733 0 234100 -347.34733 -347.34733 -0.055305372 0.055940874 -0.070036151 -0.15182084 -347.34733 0 234200 -347.34733 -347.34733 0.021200557 0.036908007 -0.01022196 0.036915626 -347.34733 0 234300 -347.34733 -347.34733 -0.0023170977 -8.5802148e-05 0.0025021956 -0.0093676865 -347.34733 0 234400 -347.34733 -347.34733 -1.492818e-05 -3.5933374e-06 -2.6197153e-05 -1.4994051e-05 -347.34733 0 234500 -347.34733 -347.34733 -1.0325172e-08 -1.7816886e-08 -1.3710964e-07 1.2395101e-07 -347.34733 0 234562 -347.34733 -347.34733 4.2671258e-09 -7.1124642e-09 -1.0475593e-08 3.0389435e-08 -347.34733 0 Loop time of 5.39036 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 = -347.337976026 -347.347332225 -347.347332225 Force two-norm initial, final = 1.73251 4.52582e-11 Force max component initial, final = 1.62173 3.72304e-11 Final line search alpha, max atom move = 1 3.72304e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9149 | 4.9149 | 4.9149 | 0.0 | 91.18 Neigh | 0.15794 | 0.15794 | 0.15794 | 0.0 | 2.93 Comm | 0.088513 | 0.088513 | 0.088513 | 0.0 | 1.64 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.01 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.03 Other | | 0.2268 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 234562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234562 -347.17967 -347.17967 287.99484 -328.02391 -58.462883 1250.4713 -347.17967 0 234600 -347.18726 -347.18726 -12.695271 2.8888007 18.855721 -59.830336 -347.18726 0 234700 -347.18783 -347.18783 4.6015575 -0.10991756 -2.8311407 16.745731 -347.18783 0 234800 -347.18784 -347.18784 0.1330075 -2.152867 1.0707681 1.4811214 -347.18784 0 234900 -347.18784 -347.18784 -1.7523099 -3.1163805 -0.7470075 -1.3935418 -347.18784 0 235000 -347.18784 -347.18784 0.092533907 0.089176097 -0.077542921 0.26596854 -347.18784 0 235100 -347.18784 -347.18784 0.055339831 0.084415707 0.087148421 -0.0055446337 -347.18784 0 235200 -347.18784 -347.18784 0.022306325 -0.029875626 -0.010911956 0.10770656 -347.18784 0 235300 -347.18784 -347.18784 -0.031064098 -0.027596939 0.039911345 -0.1055067 -347.18784 0 235400 -347.18784 -347.18784 0.012957058 0.0032434736 0.017069789 0.018557911 -347.18784 0 235500 -347.18784 -347.18784 -6.3534285e-05 -7.797415e-06 -5.4854755e-05 -0.00012795068 -347.18784 0 235600 -347.18784 -347.18784 6.7250119e-06 -7.8884693e-06 9.9512163e-06 1.8112289e-05 -347.18784 0 235700 -347.18784 -347.18784 1.0092535e-09 -1.0738837e-08 2.1065699e-08 -7.2991013e-09 -347.18784 0 235771 -347.18784 -347.18784 4.7610876e-09 -2.7079156e-09 -2.5109595e-09 1.9502138e-08 -347.18784 0 Loop time of 6.88527 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.179666247 -347.187844725 -347.187844725 Force two-norm initial, final = 1.64274 2.58183e-11 Force max component initial, final = 1.53276 2.39016e-11 Final line search alpha, max atom move = 1 2.39016e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2723 | 6.2723 | 6.2723 | 0.0 | 91.10 Neigh | 0.20799 | 0.20799 | 0.20799 | 0.0 | 3.02 Comm | 0.11283 | 0.11283 | 0.11283 | 0.0 | 1.64 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Modify | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.03 Other | | 0.2893 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 235771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235771 -347.03859 -347.03859 258.64326 -314.83346 -39.896401 1130.6596 -347.03859 0 235800 -347.04471 -347.04471 -13.744981 -48.97614 -8.4585527 16.199749 -347.04471 0 235900 -347.04517 -347.04517 -8.9792242 -9.5534622 -15.07985 -2.30436 -347.04517 0 236000 -347.04518 -347.04518 -1.9469261 -0.84070165 -1.8396128 -3.1604638 -347.04518 0 236100 -347.04518 -347.04518 0.34783572 0.82005967 2.4912574 -2.2678099 -347.04518 0 236200 -347.04518 -347.04518 0.67548142 1.5517004 -0.7642477 1.2389916 -347.04518 0 236300 -347.04518 -347.04518 -0.45451001 -0.89078644 -0.38485416 -0.087889439 -347.04518 0 236400 -347.04518 -347.04518 0.062214825 0.054862548 0.0098088483 0.12197308 -347.04518 0 236500 -347.04518 -347.04518 9.8316231e-06 -0.00021194526 0.00043031339 -0.00018887327 -347.04518 0 236600 -347.04518 -347.04518 1.0266804e-08 2.316625e-08 -4.6839479e-09 1.2318111e-08 -347.04518 0 236700 -347.04518 -347.04518 -7.6167908e-09 7.8004578e-11 -8.8441521e-09 -1.4084225e-08 -347.04518 0 236711 -347.04518 -347.04518 3.6673781e-08 3.3057281e-09 4.2765451e-08 6.3950163e-08 -347.04518 0 Loop time of 5.46225 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 = -347.038593815 -347.045184643 -347.045184643 Force two-norm initial, final = 1.48992 9.62598e-11 Force max component initial, final = 1.38639 7.84064e-11 Final line search alpha, max atom move = 1 7.84064e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8948 | 4.8948 | 4.8948 | 0.0 | 89.61 Neigh | 0.2425 | 0.2425 | 0.2425 | 0.0 | 4.44 Comm | 0.094522 | 0.094522 | 0.094522 | 0.0 | 1.73 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.03 Other | | 0.2281 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 154 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 : 236711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236711 -346.9179 -346.9179 223.9647 -281.84973 -25.591664 979.33548 -346.9179 0 236800 -346.92277 -346.92277 -46.20976 -44.845462 -49.708235 -44.075583 -346.92277 0 236900 -346.92279 -346.92279 0.39357432 1.9058208 0.063918156 -0.78901602 -346.92279 0 237000 -346.92279 -346.92279 2.5360482 3.0924456 3.4821597 1.0335392 -346.92279 0 237100 -346.92279 -346.92279 -0.096671882 -0.03795095 -0.30587341 0.053808713 -346.92279 0 237200 -346.92279 -346.92279 0.020283505 0.045202755 0.052716406 -0.037068647 -346.92279 0 237300 -346.92279 -346.92279 -0.016713129 -7.934537e-05 -0.011514149 -0.038545894 -346.92279 0 237363 -346.92279 -346.92279 0.0015897657 0.0032976723 0.0020767649 -0.00060514021 -346.92279 0 Loop time of 3.72584 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.917903139 -346.922792245 -346.922792245 Force two-norm initial, final = 1.29274 6.79688e-06 Force max component initial, final = 1.20123 4.0466e-06 Final line search alpha, max atom move = 1 4.0466e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3869 | 3.3869 | 3.3869 | 0.0 | 90.90 Neigh | 0.11989 | 0.11989 | 0.11989 | 0.0 | 3.22 Comm | 0.061481 | 0.061481 | 0.061481 | 0.0 | 1.65 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.03 Other | | 0.1561 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 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 : 237363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237363 -346.81964 -346.81964 183.18797 -238.6707 -15.000396 803.23501 -346.81964 0 237400 -346.82271 -346.82271 -64.946424 7.9803579 -94.589342 -108.23029 -346.82271 0 237500 -346.82291 -346.82291 5.9031035 7.1638734 4.6870687 5.8583684 -346.82291 0 237600 -346.82292 -346.82292 -0.46634458 -0.54052372 0.25794816 -1.1164582 -346.82292 0 237700 -346.82292 -346.82292 -0.63390267 -0.68848561 -1.2187384 0.0055160132 -346.82292 0 237800 -346.82292 -346.82292 0.0078514132 0.0079155749 -0.041318848 0.056957513 -346.82292 0 237900 -346.82292 -346.82292 -0.0087856218 -0.011680443 -0.0082507437 -0.0064256787 -346.82292 0 238000 -346.82292 -346.82292 -0.0013615428 0.00012062064 -0.0013630197 -0.0028422293 -346.82292 0 238100 -346.82292 -346.82292 -1.0252338e-08 -1.1181022e-06 5.3036712e-07 5.5697803e-07 -346.82292 0 238200 -346.82292 -346.82292 -2.8287503e-08 -4.4243966e-08 -8.5424577e-09 -3.2076084e-08 -346.82292 0 238253 -346.82292 -346.82292 7.1745536e-10 7.1706696e-10 8.5070585e-10 5.8459326e-10 -346.82292 0 Loop time of 5.08569 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.819642508 -346.822917657 -346.822917657 Force two-norm initial, final = 1.06247 2.75801e-12 Force max component initial, final = 0.985514 1.04395e-12 Final line search alpha, max atom move = 1 1.04395e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6322 | 4.6322 | 4.6322 | 0.0 | 91.08 Neigh | 0.15451 | 0.15451 | 0.15451 | 0.0 | 3.04 Comm | 0.083434 | 0.083434 | 0.083434 | 0.0 | 1.64 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0016968 | 0.0016968 | 0.0016968 | 0.0 | 0.03 Other | | 0.2135 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 238253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238253 -346.74506 -346.74506 140.16036 -183.3956 -9.5842395 613.46092 -346.74506 0 238300 -346.7469 -346.7469 -7.5136293 -5.2685981 -13.671202 -3.6010874 -346.7469 0 238400 -346.74696 -346.74696 0.37297348 -0.16143947 1.2667995 0.013560448 -346.74696 0 238500 -346.74696 -346.74696 0.30020016 0.35112143 2.0064411 -1.4569621 -346.74696 0 238600 -346.74696 -346.74696 -0.22424663 -0.67425212 0.23415645 -0.23264423 -346.74696 0 238700 -346.74696 -346.74696 0.43763757 0.18328005 0.47145365 0.65817901 -346.74696 0 238796 -346.74696 -346.74696 0.022444283 0.035748294 0.026069044 0.0055155107 -346.74696 0 Loop time of 3.11207 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.745056347 -346.746964605 -346.746964605 Force two-norm initial, final = 0.811659 5.57545e-05 Force max component initial, final = 0.752856 4.38832e-05 Final line search alpha, max atom move = 1 4.38832e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8161 | 2.8161 | 2.8161 | 0.0 | 90.49 Neigh | 0.11266 | 0.11266 | 0.11266 | 0.0 | 3.62 Comm | 0.052248 | 0.052248 | 0.052248 | 0.0 | 1.68 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.03 Other | | 0.1298 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 238796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238796 -346.69493 -346.69493 93.508594 -126.06153 -5.2268993 411.81421 -346.69493 0 238800 -346.6955 -346.6955 -99.395224 27.775671 -152.01945 -173.94189 -346.6955 0 238900 -346.6958 -346.6958 1.6053866 -7.5310645 8.0061756 4.3410487 -346.6958 0 239000 -346.6958 -346.6958 -0.022156835 -0.97718415 0.37768712 0.53302652 -346.6958 0 239100 -346.6958 -346.6958 0.20328017 1.1118249 -0.42583818 -0.076146222 -346.6958 0 239200 -346.6958 -346.6958 0.05560001 0.052547669 0.00041952238 0.11383284 -346.6958 0 239300 -346.6958 -346.6958 -0.036575004 -0.053028028 -0.053283165 -0.0034138178 -346.6958 0 239340 -346.6958 -346.6958 -0.016589474 -0.0092744759 -0.022518214 -0.017975733 -346.6958 0 Loop time of 3.11698 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.694927602 -346.695802503 -346.695802503 Force two-norm initial, final = 0.546091 3.93064e-05 Force max component initial, final = 0.505485 2.76429e-05 Final line search alpha, max atom move = 1 2.76429e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8209 | 2.8209 | 2.8209 | 0.0 | 90.50 Neigh | 0.1127 | 0.1127 | 0.1127 | 0.0 | 3.62 Comm | 0.05207 | 0.05207 | 0.05207 | 0.0 | 1.67 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.03 Other | | 0.13 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 239340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239340 -346.66962 -346.66962 47.197173 -65.08438 -2.7815964 209.4575 -346.66962 0 239400 -346.66985 -346.66985 -1.3328431 -1.2120244 -0.92009013 -1.8664148 -346.66985 0 239500 -346.66985 -346.66985 -0.33279803 0.084552853 -0.088820241 -0.99412669 -346.66985 0 239600 -346.66985 -346.66985 -0.24145507 0.83069007 0.16897543 -1.7240307 -346.66985 0 239700 -346.66986 -346.66986 -0.13258608 -0.14205592 -0.09680038 -0.15890195 -346.66986 0 239800 -346.66986 -346.66986 -0.060108152 -0.05553282 -0.084691162 -0.040100474 -346.66986 0 239840 -346.66986 -346.66986 -0.044893963 -0.056205009 -0.049505259 -0.02897162 -346.66986 0 Loop time of 2.82072 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.669616628 -346.669855102 -346.669855102 Force two-norm initial, final = 0.278468 0.000104484 Force max component initial, final = 0.257133 6.90046e-05 Final line search alpha, max atom move = 1 6.90046e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5835 | 2.5835 | 2.5835 | 0.0 | 91.59 Neigh | 0.071696 | 0.071696 | 0.071696 | 0.0 | 2.54 Comm | 0.045444 | 0.045444 | 0.045444 | 0.0 | 1.61 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.03 Other | | 0.119 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 239840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239840 -346.6693 -346.6693 -0.34971756 -3.0009496 -0.68964924 2.6414461 -346.6693 0 239900 -346.66931 -346.66931 1.6984643 3.3829832 0.72106928 0.99134028 -346.66931 0 240000 -346.66931 -346.66931 -0.8517088 -0.42688297 -1.4494789 -0.67876451 -346.66931 0 240100 -346.66931 -346.66931 0.40895464 0.41164832 0.63332753 0.18188806 -346.66931 0 240200 -346.66931 -346.66931 0.054848574 0.04202669 0.064028197 0.058490835 -346.66931 0 240300 -346.66931 -346.66931 0.0058029279 -0.023170942 -0.041697923 0.082277649 -346.66931 0 240400 -346.66931 -346.66931 0.082890782 0.064322588 -0.16212296 0.34647272 -346.66931 0 240500 -346.66931 -346.66931 0.079169159 0.078128177 0.091169895 0.068209404 -346.66931 0 240600 -346.66931 -346.66931 0.008071252 0.0089069161 0.009295537 0.0060113029 -346.66931 0 240700 -346.66931 -346.66931 5.0173864e-05 0.0025415238 -0.0014440351 -0.00094696711 -346.66931 0 240770 -346.66931 -346.66931 -0.00064046777 -0.00049109567 -0.00076649561 -0.00066381202 -346.66931 0 Loop time of 5.10485 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.669296067 -346.669312513 -346.669312513 Force two-norm initial, final = 0.019348 1.89242e-06 Force max component initial, final = 0.00710412 9.41023e-07 Final line search alpha, max atom move = 1 9.41023e-07 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7985 | 4.7985 | 4.7985 | 0.0 | 94.00 Neigh | 0.006258 | 0.006258 | 0.006258 | 0.0 | 0.12 Comm | 0.076469 | 0.076469 | 0.076469 | 0.0 | 1.50 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.01 Modify | 0.0017495 | 0.0017495 | 0.0017495 | 0.0 | 0.03 Other | | 0.2215 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 240770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240770 -346.69396 -346.69396 -43.342532 62.444101 2.9243906 -195.39609 -346.69396 0 240800 -346.69416 -346.69416 -9.3267458 -9.771407 -15.799581 -2.4092498 -346.69416 0 240900 -346.69417 -346.69417 -0.27908776 1.3966592 0.065199267 -2.2991217 -346.69417 0 241000 -346.69417 -346.69417 -0.14222553 -1.0524388 0.72752438 -0.10176213 -346.69417 0 241100 -346.69417 -346.69417 -0.16904778 -0.56119117 0.25355429 -0.19950646 -346.69417 0 241200 -346.69417 -346.69417 0.27361181 0.49909252 0.20533784 0.11640506 -346.69417 0 241300 -346.69417 -346.69417 0.011084199 -0.012284932 0.035718803 0.0098187261 -346.69417 0 241400 -346.69417 -346.69417 -0.00018205908 -0.0017970276 -0.0021509583 0.0034018087 -346.69417 0 241500 -346.69417 -346.69417 -2.2673688e-06 -1.7044491e-06 -2.1484262e-06 -2.949231e-06 -346.69417 0 241588 -346.69417 -346.69417 -6.083061e-09 -2.9242647e-09 -3.7163426e-09 -1.1608576e-08 -346.69417 0 Loop time of 4.56542 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.693957931 -346.694172932 -346.694172932 Force two-norm initial, final = 0.260542 2.51774e-11 Force max component initial, final = 0.239887 1.4252e-11 Final line search alpha, max atom move = 1 1.4252e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2274 | 4.2274 | 4.2274 | 0.0 | 92.60 Neigh | 0.068943 | 0.068943 | 0.068943 | 0.0 | 1.51 Comm | 0.071715 | 0.071715 | 0.071715 | 0.0 | 1.57 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.01 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.03 Other | | 0.1954 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 241588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241588 -346.74341 -346.74341 -89.958405 118.79489 4.4740649 -393.14417 -346.74341 0 241600 -346.74407 -346.74407 -12.003559 -20.520806 -20.334243 4.8443725 -346.74407 0 241700 -346.74423 -346.74423 0.30789395 -5.8596611 4.4516502 2.3316928 -346.74423 0 241800 -346.74423 -346.74423 -0.58554365 -0.95260674 -0.56546039 -0.23856381 -346.74423 0 241900 -346.74423 -346.74423 -0.071608796 -0.9574731 -0.11950311 0.86214982 -346.74423 0 242000 -346.74423 -346.74423 -0.070493296 -0.045439515 -0.081357439 -0.084682934 -346.74423 0 242100 -346.74423 -346.74423 0.0098852963 0.0041439959 0.078177005 -0.052665112 -346.74423 0 242200 -346.74423 -346.74423 0.003846269 0.01193512 0.00173943 -0.0021357435 -346.74423 0 242300 -346.74423 -346.74423 0.00098008305 0.0010259178 0.00089381362 0.0010205177 -346.74423 0 242400 -346.74423 -346.74423 -1.5723869e-06 -3.0357377e-06 -1.930023e-07 -1.4884206e-06 -346.74423 0 242463 -346.74423 -346.74423 -1.6894569e-08 -2.1227526e-08 -1.40751e-08 -1.5381082e-08 -346.74423 0 Loop time of 4.91031 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.743406109 -346.744227798 -346.744227798 Force two-norm initial, final = 0.520582 3.7145e-11 Force max component initial, final = 0.482632 2.60547e-11 Final line search alpha, max atom move = 1 2.60547e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5238 | 4.5238 | 4.5238 | 0.0 | 92.13 Neigh | 0.097176 | 0.097176 | 0.097176 | 0.0 | 1.98 Comm | 0.078022 | 0.078022 | 0.078022 | 0.0 | 1.59 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.03 Other | | 0.2093 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 242463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242463 -346.81725 -346.81725 -131.72317 173.81516 8.3483373 -577.333 -346.81725 0 242500 -346.81895 -346.81895 -3.204991 -3.7869725 -9.0938598 3.2658592 -346.81895 0 242600 -346.81904 -346.81904 -1.5812505 -1.5492107 -2.51647 -0.67807077 -346.81904 0 242700 -346.81905 -346.81905 2.1989429 3.7745801 1.4474405 1.3748082 -346.81905 0 242800 -346.81905 -346.81905 0.27186699 0.4184455 0.10538837 0.2917671 -346.81905 0 242900 -346.81905 -346.81905 0.26613486 0.31599688 0.22168513 0.26072255 -346.81905 0 243000 -346.81905 -346.81905 -0.00033999124 -0.0073176349 -0.045636603 0.051934264 -346.81905 0 243100 -346.81905 -346.81905 -0.0002852859 -0.00037490626 -0.00021651569 -0.00026443575 -346.81905 0 243200 -346.81905 -346.81905 7.9380442e-07 -1.2159003e-07 3.8919777e-06 -1.3889744e-06 -346.81905 0 243300 -346.81905 -346.81905 1.689123e-08 1.16462e-08 4.9583445e-09 3.4069146e-08 -346.81905 0 243400 -346.81905 -346.81905 -2.1615216e-09 7.5850878e-09 -4.8805952e-09 -9.1890574e-09 -346.81905 0 243486 -346.81905 -346.81905 4.3124926e-09 2.7606329e-09 4.2314155e-09 5.9454294e-09 -346.81905 0 Loop time of 5.72424 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.817253763 -346.819045977 -346.819045977 Force two-norm initial, final = 0.764302 1.06717e-11 Force max component initial, final = 0.708657 7.29808e-12 Final line search alpha, max atom move = 1 7.29808e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2904 | 5.2904 | 5.2904 | 0.0 | 92.42 Neigh | 0.096914 | 0.096914 | 0.096914 | 0.0 | 1.69 Comm | 0.090364 | 0.090364 | 0.090364 | 0.0 | 1.58 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.01 Modify | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.03 Other | | 0.2442 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51896 ave 51896 max 51896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51896 Ave neighs/atom = 447.379 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243486 -346.91474 -346.91474 -172.15754 221.8294 13.777679 -752.07971 -346.91474 0 243500 -346.91735 -346.91735 25.864402 -157.35891 -47.531868 282.48398 -346.91735 0 243600 -346.91781 -346.91781 14.345883 6.0148659 22.162302 14.86048 -346.91781 0 243700 -346.91781 -346.91781 2.6764401 5.0225257 1.5236945 1.4831002 -346.91781 0 243800 -346.91781 -346.91781 0.41001337 2.0926845 -1.3026174 0.43997299 -346.91781 0 243900 -346.91782 -346.91782 -0.059463967 0.36901194 -0.31507145 -0.23233239 -346.91782 0 244000 -346.91782 -346.91782 0.049553653 -0.05930034 0.12553007 0.082431224 -346.91782 0 244100 -346.91782 -346.91782 -0.0056219223 0.084165737 -0.081345993 -0.019685511 -346.91782 0 244200 -346.91782 -346.91782 -4.2922575e-06 -0.0015263825 0.00034500304 0.0011685027 -346.91782 0 244300 -346.91782 -346.91782 5.0271265e-07 5.4449973e-07 4.9294434e-07 4.7069387e-07 -346.91782 0 244400 -346.91782 -346.91782 -3.2393082e-09 3.9508773e-08 -1.3896858e-08 -3.532984e-08 -346.91782 0 244500 -346.91782 -346.91782 4.9210211e-09 1.3883757e-09 1.0863796e-08 2.510891e-09 -346.91782 0 244509 -346.91782 -346.91782 8.1800749e-09 7.3769588e-09 4.9163354e-09 1.2246931e-08 -346.91782 0 Loop time of 5.78337 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.914737396 -346.917815403 -346.917815403 Force two-norm initial, final = 0.994037 3.28275e-11 Force max component initial, final = 0.922982 1.50307e-11 Final line search alpha, max atom move = 1 1.50307e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2964 | 5.2964 | 5.2964 | 0.0 | 91.58 Neigh | 0.14687 | 0.14687 | 0.14687 | 0.0 | 2.54 Comm | 0.093492 | 0.093492 | 0.093492 | 0.0 | 1.62 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.01 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.03 Other | | 0.2442 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 244509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244509 -347.0346 -347.0346 -207.00242 261.48427 24.073329 -906.56486 -347.0346 0 244600 -347.03911 -347.03911 -14.922956 -16.010646 -8.4553345 -20.302889 -347.03911 0 244700 -347.03916 -347.03916 -9.9809622 -18.279042 -12.236707 0.57286217 -347.03916 0 244800 -347.03917 -347.03917 0.45152556 -0.77142229 -3.2876459 5.4136449 -347.03917 0 244900 -347.03917 -347.03917 0.78279839 -0.45257247 0.62294875 2.1780189 -347.03917 0 245000 -347.03917 -347.03917 0.1098473 0.11596788 0.099787374 0.11378665 -347.03917 0 245100 -347.03917 -347.03917 -0.019031576 0.034764882 -0.037515842 -0.054343767 -347.03917 0 245200 -347.03917 -347.03917 -0.014688811 -0.036470126 -0.013679555 0.0060832491 -347.03917 0 245300 -347.03917 -347.03917 -4.9557259e-05 -3.4237863e-05 -2.4590717e-05 -8.9843198e-05 -347.03917 0 245316 -347.03917 -347.03917 -7.685519e-07 2.3700448e-05 -2.4371849e-05 -1.6342549e-06 -347.03917 0 Loop time of 4.79757 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.034595358 -347.03916898 -347.03916898 Force two-norm initial, final = 1.19673 4.22072e-08 Force max component initial, final = 1.11231 2.98964e-08 Final line search alpha, max atom move = 1 2.98964e-08 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1938 | 4.1938 | 4.1938 | 0.0 | 87.41 Neigh | 0.32101 | 0.32101 | 0.32101 | 0.0 | 6.69 Comm | 0.087209 | 0.087209 | 0.087209 | 0.0 | 1.82 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.03 Other | | 0.1937 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 206 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 : 245316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245316 -347.17477 -347.17477 -239.06381 287.36712 35.705916 -1040.2645 -347.17477 0 245400 -347.18079 -347.18079 -25.165409 -46.699113 2.7453668 -31.542481 -347.18079 0 245500 -347.18092 -347.18092 0.32289859 0.12839124 1.1344988 -0.29419427 -347.18092 0 245600 -347.18092 -347.18092 1.286864 0.49332653 0.93926546 2.428 -347.18092 0 245700 -347.18092 -347.18092 -0.041451622 0.53809544 -1.2524999 0.59004955 -347.18092 0 245800 -347.18092 -347.18092 0.00076850688 0.022900389 0.016630871 -0.03722574 -347.18092 0 245900 -347.18092 -347.18092 -0.0034770026 -0.0036578437 -0.0027576581 -0.004015506 -347.18092 0 246000 -347.18092 -347.18092 -0.00033376709 -0.00013289004 -0.00022132278 -0.00064708843 -347.18092 0 246100 -347.18092 -347.18092 8.673521e-09 1.0518109e-08 1.3532827e-08 1.9696265e-09 -347.18092 0 246143 -347.18092 -347.18092 9.4050843e-10 1.8706e-10 5.6456206e-09 -3.0111554e-09 -347.18092 0 Loop time of 4.71121 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.174770203 -347.180920302 -347.180920302 Force two-norm initial, final = 1.36964 1.34373e-11 Force max component initial, final = 1.27598 6.92314e-12 Final line search alpha, max atom move = 1 6.92314e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2821 | 4.2821 | 4.2821 | 0.0 | 90.89 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 3.23 Comm | 0.077588 | 0.077588 | 0.077588 | 0.0 | 1.65 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.03 Other | | 0.1974 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 246143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246143 -347.33209 -347.33209 -263.03784 298.75626 52.881753 -1140.7515 -347.33209 0 246200 -347.3395 -347.3395 -87.593863 -36.806054 -237.04794 11.072407 -347.3395 0 246300 -347.33969 -347.33969 -8.3254563 -11.629909 -6.3001505 -7.0463091 -347.33969 0 246400 -347.33969 -347.33969 -0.89781398 0.4784915 -1.2637044 -1.9082291 -347.33969 0 246500 -347.33969 -347.33969 1.6308197 0.072116269 2.140644 2.6796989 -347.33969 0 246600 -347.33969 -347.33969 0.022975889 0.24511092 -0.13576247 -0.040420789 -347.33969 0 246700 -347.33969 -347.33969 0.011182261 0.0087517892 0.024480008 0.00031498597 -347.33969 0 246800 -347.33969 -347.33969 -0.00020123455 0.00010190324 -0.0060636365 0.0053580296 -347.33969 0 246900 -347.33969 -347.33969 -0.00015935176 -9.8255378e-05 -0.00011608873 -0.00026371117 -347.33969 0 247000 -347.33969 -347.33969 2.1023276e-07 7.2792403e-07 -9.042197e-06 8.9449712e-06 -347.33969 0 247054 -347.33969 -347.33969 -5.206267e-06 -7.3129476e-06 5.3338605e-06 -1.3639714e-05 -347.33969 0 Loop time of 5.22049 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.332092036 -347.339693869 -347.339693869 Force two-norm initial, final = 1.4981 2.03981e-08 Force max component initial, final = 1.39878 1.67271e-08 Final line search alpha, max atom move = 1 1.67271e-08 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7185 | 4.7185 | 4.7185 | 0.0 | 90.38 Neigh | 0.19447 | 0.19447 | 0.19447 | 0.0 | 3.73 Comm | 0.087401 | 0.087401 | 0.087401 | 0.0 | 1.67 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.03 Other | | 0.2181 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 125 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247054 -347.50188 -347.50188 -279.38281 289.17721 75.766674 -1203.0923 -347.50188 0 247100 -347.51023 -347.51023 -16.800366 -4.7254985 -4.1875653 -41.488035 -347.51023 0 247200 -347.51056 -347.51056 -3.2317766 -5.0822201 0.96392959 -5.5770392 -347.51056 0 247300 -347.51056 -347.51056 -1.1161281 -2.0599779 -1.1642274 -0.12417907 -347.51056 0 247400 -347.51056 -347.51056 -0.6591588 1.4753136 -2.6971665 -0.75562349 -347.51056 0 247500 -347.51056 -347.51056 0.10675194 0.01305709 0.13170361 0.17549512 -347.51056 0 247600 -347.51056 -347.51056 0.024856821 0.02034622 0.024183421 0.030040822 -347.51056 0 247700 -347.51056 -347.51056 -0.0020838808 -0.0037191019 -0.00085638575 -0.0016761546 -347.51056 0 247800 -347.51056 -347.51056 1.6683222e-06 -5.9314535e-06 -1.5503159e-05 2.6439579e-05 -347.51056 0 247853 -347.51056 -347.51056 -3.1415095e-07 -2.1830366e-07 -1.9970639e-07 -5.244428e-07 -347.51056 0 Loop time of 4.5322 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.501877159 -347.510561019 -347.510561019 Force two-norm initial, final = 1.57437 2.61765e-09 Force max component initial, final = 1.47471 6.42942e-10 Final line search alpha, max atom move = 1 6.42942e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1373 | 4.1373 | 4.1373 | 0.0 | 91.29 Neigh | 0.12776 | 0.12776 | 0.12776 | 0.0 | 2.82 Comm | 0.073981 | 0.073981 | 0.073981 | 0.0 | 1.63 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.03 Other | | 0.1913 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 247853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247853 -347.67758 -347.67758 -285.14487 256.99896 105.87339 -1218.307 -347.67758 0 247900 -347.68621 -347.68621 67.108422 56.106489 -33.424189 178.64296 -347.68621 0 248000 -347.6867 -347.6867 -5.7478986 -21.970607 12.342016 -7.6151049 -347.6867 0 248100 -347.68672 -347.68672 0.92493536 -1.5398998 -0.61763666 4.9323426 -347.68672 0 248200 -347.68672 -347.68672 -0.32153548 -0.15005264 -0.89203536 0.077481553 -347.68672 0 248300 -347.68672 -347.68672 -0.37049017 -0.63337386 0.14478733 -0.62288398 -347.68672 0 248400 -347.68672 -347.68672 -0.11378927 0.018689161 0.026840626 -0.38689759 -347.68672 0 248500 -347.68672 -347.68672 0.055173596 0.052962934 0.050116701 0.062441154 -347.68672 0 248600 -347.68672 -347.68672 -0.040395218 -0.059448404 0.016490468 -0.078227718 -347.68672 0 248700 -347.68672 -347.68672 0.027954474 0.015778408 0.033228079 0.034856935 -347.68672 0 248800 -347.68672 -347.68672 -0.0019966825 -0.0031598169 -0.0017251153 -0.0011051154 -347.68672 0 248900 -347.68672 -347.68672 0.0001212686 -0.0002895949 -0.00022325993 0.00087666064 -347.68672 0 249000 -347.68672 -347.68672 -5.2420341e-08 1.1275068e-08 2.3095689e-08 -1.9163178e-07 -347.68672 0 249100 -347.68672 -347.68672 1.0161943e-07 4.4853388e-08 9.8833722e-08 1.6117118e-07 -347.68672 0 249200 -347.68672 -347.68672 -1.9116665e-09 3.4168606e-10 -3.4856608e-09 -2.5910246e-09 -347.68672 0 249209 -347.68672 -347.68672 6.2423521e-10 5.8847255e-10 9.5464782e-11 1.1887683e-09 -347.68672 0 Loop time of 7.66709 on 1 procs for 1356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.677584193 -347.686718982 -347.686718982 Force two-norm initial, final = 1.58806 3.65154e-12 Force max component initial, final = 1.49281 1.45688e-12 Final line search alpha, max atom move = 1 1.45688e-12 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0202 | 7.0202 | 7.0202 | 0.0 | 91.56 Neigh | 0.19642 | 0.19642 | 0.19642 | 0.0 | 2.56 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 1.61 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.01 Modify | 0.0025847 | 0.0025847 | 0.0025847 | 0.0 | 0.03 Other | | 0.3237 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 249209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249209 -347.85066 -347.85066 -276.34104 199.78488 143.45441 -1172.2624 -347.85066 0 249300 -347.85913 -347.85913 -2.688152 18.014849 90.312285 -116.39159 -347.85913 0 249400 -347.85934 -347.85934 0.19706234 -3.1068197 0.53314756 3.1648592 -347.85934 0 249500 -347.85935 -347.85935 0.54077039 1.4226394 0.023082416 0.17658939 -347.85935 0 249600 -347.85935 -347.85935 0.93836605 1.0420217 -0.18243889 1.9555154 -347.85935 0 249700 -347.85935 -347.85935 0.42387978 -0.25671944 1.5000382 0.028320592 -347.85935 0 249800 -347.85935 -347.85935 -0.19808092 -0.20585098 -0.42531992 0.036928142 -347.85935 0 249900 -347.85935 -347.85935 -0.18039991 0.088104605 -0.41197925 -0.2173251 -347.85935 0 250000 -347.85935 -347.85935 0.16210543 0.16926655 0.11064638 0.20640337 -347.85935 0 250100 -347.85935 -347.85935 0.013018468 -0.066888486 0.0030485785 0.10289531 -347.85935 0 250200 -347.85935 -347.85935 0.034722436 0.010298865 0.002421037 0.091447406 -347.85935 0 250300 -347.85935 -347.85935 -0.0017626305 -0.0010585082 0.0004684126 -0.004697796 -347.85935 0 250400 -347.85935 -347.85935 -0.0024604892 -0.0013276686 -0.0047834038 -0.0012703952 -347.85935 0 250500 -347.85935 -347.85935 -0.00025050821 -0.00052057077 -0.00033895281 0.00010799894 -347.85935 0 250600 -347.85935 -347.85935 -5.1108385e-05 -0.0005683247 2.3726475e-05 0.00039127307 -347.85935 0 250700 -347.85935 -347.85935 -1.4251549e-09 -1.7876106e-08 9.4105125e-10 1.265959e-08 -347.85935 0 250745 -347.85935 -347.85935 -3.9118254e-09 -5.7645829e-09 -1.0554061e-08 4.583168e-09 -347.85935 0 Loop time of 8.65374 on 1 procs for 1536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.850657219 -347.859347145 -347.859347145 Force two-norm initial, final = 1.52346 1.77582e-11 Force max component initial, final = 1.43588 1.29231e-11 Final line search alpha, max atom move = 1 1.29231e-11 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9477 | 7.9477 | 7.9477 | 0.0 | 91.84 Neigh | 0.19815 | 0.19815 | 0.19815 | 0.0 | 2.29 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 1.61 Output | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.01 Modify | 0.0029106 | 0.0029106 | 0.0029106 | 0.0 | 0.03 Other | | 0.3651 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250745 -348.01069 -348.01069 -252.45181 116.77662 187.7938 -1061.9258 -348.01069 0 250800 -348.01768 -348.01768 26.535144 111.53462 -28.229978 -3.699211 -348.01768 0 250900 -348.01799 -348.01799 -7.3607352 -0.67568434 -13.91386 -7.4926612 -348.01799 0 251000 -348.01799 -348.01799 0.33381332 0.31687283 -0.71609009 1.4006572 -348.01799 0 251100 -348.01799 -348.01799 -0.19500738 1.2440625 0.30988263 -2.1389672 -348.01799 0 251200 -348.01799 -348.01799 -0.05567142 0.11925116 -0.054049949 -0.23221547 -348.01799 0 251300 -348.01799 -348.01799 0.064238492 0.072178364 0.034434997 0.086102116 -348.01799 0 251400 -348.01799 -348.01799 0.046681702 0.017602754 -0.0015989142 0.12404127 -348.01799 0 251500 -348.01799 -348.01799 -0.046027908 -0.06409557 -0.066602795 -0.00738536 -348.01799 0 251600 -348.01799 -348.01799 -0.02589271 -0.05258244 -0.056862967 0.031767279 -348.01799 0 251700 -348.01799 -348.01799 -0.009082876 -0.024324831 -0.026206258 0.023282461 -348.01799 0 251800 -348.01799 -348.01799 0.0016498553 -0.015593172 0.0059158401 0.014626898 -348.01799 0 251900 -348.01799 -348.01799 -0.00072292649 0.0082467321 0.0028536497 -0.013269161 -348.01799 0 252000 -348.01799 -348.01799 -1.2619421e-07 8.0666346e-07 -1.0252298e-06 -1.6001632e-07 -348.01799 0 252058 -348.01799 -348.01799 -8.261794e-09 5.9217294e-09 -2.3289465e-08 -7.4176461e-09 -348.01799 0 Loop time of 7.42905 on 1 procs for 1313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.010688618 -348.017993899 -348.017993899 Force two-norm initial, final = 1.38042 5.04095e-11 Force max component initial, final = 1.30029 2.85074e-11 Final line search alpha, max atom move = 1 2.85074e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7837 | 6.7837 | 6.7837 | 0.0 | 91.31 Neigh | 0.20832 | 0.20832 | 0.20832 | 0.0 | 2.80 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 1.64 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.01 Modify | 0.0025241 | 0.0025241 | 0.0025241 | 0.0 | 0.03 Other | | 0.3122 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252058 -348.14645 -348.14645 -213.02814 9.8159859 237.28774 -886.18815 -348.14645 0 252100 -348.151 -348.151 -44.100268 28.107199 -46.064333 -114.34367 -348.151 0 252200 -348.15161 -348.15161 -5.6895302 -1.9524684 -1.8694501 -13.246672 -348.15161 0 252300 -348.15164 -348.15164 0.61832016 -2.3280788 2.9016124 1.2814269 -348.15164 0 252400 -348.15164 -348.15164 -0.21016771 -0.039749601 -0.44072167 -0.15003187 -348.15164 0 252500 -348.15164 -348.15164 -0.068719818 0.044572649 -0.21586247 -0.034869635 -348.15164 0 252600 -348.15164 -348.15164 -0.017937441 -0.02325833 -0.01602163 -0.014532363 -348.15164 0 252700 -348.15164 -348.15164 0.0088303053 0.0063285163 0.0056847841 0.014477615 -348.15164 0 252789 -348.15164 -348.15164 -0.0044848663 -0.0031370634 -0.0029049422 -0.0074125931 -348.15164 0 Loop time of 4.21187 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.14645008 -348.151643592 -348.151643592 Force two-norm initial, final = 1.16705 1.22318e-05 Force max component initial, final = 1.0848 9.07557e-06 Final line search alpha, max atom move = 1 9.07557e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7907 | 3.7907 | 3.7907 | 0.0 | 90.00 Neigh | 0.17341 | 0.17341 | 0.17341 | 0.0 | 4.12 Comm | 0.071623 | 0.071623 | 0.071623 | 0.0 | 1.70 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.03 Other | | 0.1745 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 Neighbor list builds = 111 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252789 -348.24777 -348.24777 -159.6373 -112.96844 287.466 -653.40946 -348.24777 0 252800 -348.24995 -348.24995 127.76194 197.35477 118.47913 67.451911 -348.24995 0 252900 -348.25064 -348.25064 -30.350734 -22.321757 -37.853704 -30.876742 -348.25064 0 253000 -348.25066 -348.25066 -2.8122171 -0.67194928 -3.6853611 -4.079341 -348.25066 0 253100 -348.25066 -348.25066 1.6463333 0.022576049 2.4031985 2.5132255 -348.25066 0 253200 -348.25067 -348.25067 -0.16584626 -0.18295402 0.35576878 -0.67035355 -348.25067 0 253300 -348.25067 -348.25067 0.7875165 1.0204882 0.74768925 0.59437208 -348.25067 0 253400 -348.25067 -348.25067 -0.15189944 -0.20301349 -0.15072966 -0.10195516 -348.25067 0 253500 -348.25067 -348.25067 0.11861705 0.12253453 0.12173576 0.11158085 -348.25067 0 253587 -348.25067 -348.25067 0.0027954453 -0.012723797 -0.010071249 0.031181381 -348.25067 0 Loop time of 4.60748 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.247770247 -348.250665351 -348.250665351 Force two-norm initial, final = 0.915625 4.45136e-05 Force max component initial, final = 0.799657 3.8166e-05 Final line search alpha, max atom move = 1 3.8166e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1403 | 4.1403 | 4.1403 | 0.0 | 89.86 Neigh | 0.19657 | 0.19657 | 0.19657 | 0.0 | 4.27 Comm | 0.078403 | 0.078403 | 0.078403 | 0.0 | 1.70 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.03 Other | | 0.1904 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253587 -348.30799 -348.30799 -92.100192 -233.61308 334.68771 -377.37521 -348.30799 0 253600 -348.30886 -348.30886 -13.166463 -17.297768 3.7698472 -25.971467 -348.30886 0 253700 -348.30907 -348.30907 2.7657314 0.38633511 7.7427358 0.16812317 -348.30907 0 253800 -348.30907 -348.30907 -0.38697231 -1.0302203 -0.45320552 0.3225089 -348.30907 0 253900 -348.30907 -348.30907 0.22166033 0.3339967 -0.18518806 0.51617236 -348.30907 0 254000 -348.30907 -348.30907 0.094356473 0.081370074 0.23060577 -0.028906421 -348.30907 0 254100 -348.30907 -348.30907 -0.00010654391 -0.00017642375 0.0001201352 -0.0002633432 -348.30907 0 254200 -348.30907 -348.30907 -6.0173121e-05 5.4046092e-05 -0.0001515987 -8.296675e-05 -348.30907 0 254236 -348.30907 -348.30907 -9.7962241e-07 -1.1265695e-06 -4.1942382e-07 -1.3928739e-06 -348.30907 0 Loop time of 3.68173 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.307988011 -348.309070275 -348.309070275 Force two-norm initial, final = 0.694833 5.19137e-09 Force max component initial, final = 0.461761 1.70449e-09 Final line search alpha, max atom move = 1 1.70449e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3632 | 3.3632 | 3.3632 | 0.0 | 91.35 Neigh | 0.10262 | 0.10262 | 0.10262 | 0.0 | 2.79 Comm | 0.059992 | 0.059992 | 0.059992 | 0.0 | 1.63 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.03 Other | | 0.1544 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 254236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254236 -348.32592 -348.32592 -27.706377 -344.75026 368.86493 -107.2338 -348.32592 0 254300 -348.32614 -348.32614 -1.6236742 -4.3063846 0.097016987 -0.66165489 -348.32614 0 254400 -348.32615 -348.32615 1.3635404 -1.5132633 3.5786879 2.0251966 -348.32615 0 254500 -348.32615 -348.32615 0.73662479 0.43559407 0.59830917 1.1759711 -348.32615 0 254600 -348.32615 -348.32615 -0.0039070111 -0.002105025 -0.020920943 0.011304935 -348.32615 0 254700 -348.32615 -348.32615 -0.10297087 -0.12138693 -0.090635563 -0.096890112 -348.32615 0 254800 -348.32615 -348.32615 0.00048388071 0.0016940724 0.0036397766 -0.0038822069 -348.32615 0 254900 -348.32615 -348.32615 -0.00011937997 -6.3740399e-05 -3.9508256e-05 -0.00025489125 -348.32615 0 255000 -348.32615 -348.32615 -1.8826296e-05 7.2833189e-06 2.7132846e-06 -6.647549e-05 -348.32615 0 255100 -348.32615 -348.32615 -1.4179517e-08 -3.082674e-08 -1.2870172e-08 1.1583622e-09 -348.32615 0 255200 -348.32615 -348.32615 -4.6649623e-08 -4.7773421e-08 -5.1883133e-08 -4.0292315e-08 -348.32615 0 255285 -348.32615 -348.32615 5.9866748e-09 4.0356939e-09 1.0544623e-08 3.3797073e-09 -348.32615 0 Loop time of 5.79379 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.32591916 -348.326148405 -348.326148405 Force two-norm initial, final = 0.63337 1.47432e-11 Force max component initial, final = 0.451304 1.28974e-11 Final line search alpha, max atom move = 1 1.28974e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4187 | 5.4187 | 5.4187 | 0.0 | 93.53 Neigh | 0.034416 | 0.034416 | 0.034416 | 0.0 | 0.59 Comm | 0.088143 | 0.088143 | 0.088143 | 0.0 | 1.52 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.01 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.03 Other | | 0.2502 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 255285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255285 -348.30625 -348.30625 31.046381 -429.62506 387.69351 135.07069 -348.30625 0 255300 -348.30652 -348.30652 -1.8335965 -2.5752962 -2.1022207 -0.82327271 -348.30652 0 255400 -348.30654 -348.30654 -0.31563162 0.72109389 -1.8290482 0.16105948 -348.30654 0 255500 -348.30654 -348.30654 0.033102474 -0.11238643 -0.30254155 0.5142354 -348.30654 0 255600 -348.30654 -348.30654 -0.099790486 -0.065331788 -0.037624573 -0.1964151 -348.30654 0 255700 -348.30654 -348.30654 -0.20105615 -0.067756112 -0.32868838 -0.20672397 -348.30654 0 255800 -348.30654 -348.30654 0.0060808566 -0.011570568 0.0024926351 0.027320502 -348.30654 0 255900 -348.30654 -348.30654 0.0063199047 0.0089285361 0.0083826757 0.0016485023 -348.30654 0 256000 -348.30654 -348.30654 -1.3878246e-07 -3.2173121e-06 4.5237961e-06 -1.7228314e-06 -348.30654 0 256100 -348.30654 -348.30654 -2.7049669e-08 7.9116052e-08 -1.2935969e-08 -1.4732909e-07 -348.30654 0 256128 -348.30654 -348.30654 9.3979013e-09 8.6318611e-08 -2.2883103e-08 -3.5241804e-08 -348.30654 0 Loop time of 4.69882 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.306247692 -348.306544229 -348.306544229 Force two-norm initial, final = 0.729068 1.21707e-10 Force max component initial, final = 0.525629 1.05644e-10 Final line search alpha, max atom move = 1 1.05644e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3571 | 4.3571 | 4.3571 | 0.0 | 92.73 Neigh | 0.065849 | 0.065849 | 0.065849 | 0.0 | 1.40 Comm | 0.073649 | 0.073649 | 0.073649 | 0.0 | 1.57 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.01 Modify | 0.0015852 | 0.0015852 | 0.0015852 | 0.0 | 0.03 Other | | 0.2003 | | | 4.26 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: 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 = 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 : 256128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256128 -348.24957 -348.24957 92.514907 0.4361268 -99.679557 376.78815 -348.24957 0 256200 -348.25048 -348.25048 6.0765973 1.7723186 9.3907967 7.0666765 -348.25048 0 256300 -348.25051 -348.25051 0.22587449 -1.2567491 -0.033736543 1.9681091 -348.25051 0 256400 -348.25051 -348.25051 -0.0097856121 -0.17881859 -0.97479498 1.1242567 -348.25051 0 256500 -348.25051 -348.25051 0.0089781303 -0.064270082 0.5231034 -0.43189892 -348.25051 0 256600 -348.25051 -348.25051 0.00053248174 0.071307941 -0.044570629 -0.025139867 -348.25051 0 256609 -348.25051 -348.25051 0.048893849 0.040044159 0.1074842 -0.00084680603 -348.25051 0 Loop time of 2.76878 on 1 procs for 481 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.249572006 -348.250506768 -348.250506768 Force two-norm initial, final = 0.496561 0.000145978 Force max component initial, final = 0.460999 0.000131529 Final line search alpha, max atom move = 1 0.000131529 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4965 | 2.4965 | 2.4965 | 0.0 | 90.17 Neigh | 0.10921 | 0.10921 | 0.10921 | 0.0 | 3.94 Comm | 0.046768 | 0.046768 | 0.046768 | 0.0 | 1.69 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.03 Other | | 0.1152 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 256609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256609 -348.19139 -348.19139 94.465442 -466.21735 350.9628 398.65087 -348.19139 0 256700 -348.19254 -348.19254 8.6708336 5.2339981 22.783118 -2.0046157 -348.19254 0 256800 -348.19256 -348.19256 1.6772436 -1.1565788 1.5218887 4.6664208 -348.19256 0 256900 -348.19256 -348.19256 -0.048168171 -2.6004595 -0.20784113 2.6637961 -348.19256 0 257000 -348.19256 -348.19256 1.51696 2.3075255 0.92218723 1.3211672 -348.19256 0 257100 -348.19256 -348.19256 0.096298654 -0.035181539 0.17409492 0.14998258 -348.19256 0 257200 -348.19256 -348.19256 0.0010963912 0.021523371 0.013730597 -0.031964795 -348.19256 0 257300 -348.19256 -348.19256 0.081189124 0.11438697 0.087968524 0.041211881 -348.19256 0 257400 -348.19256 -348.19256 -0.0011150389 -0.0011783051 -0.0011956573 -0.00097115439 -348.19256 0 257471 -348.19256 -348.19256 -2.6123973e-05 -2.5624641e-05 -2.3206524e-05 -2.9540753e-05 -348.19256 0 Loop time of 4.94634 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.191388744 -348.192560519 -348.192560519 Force two-norm initial, final = 0.876983 6.14941e-08 Force max component initial, final = 0.570469 3.61432e-08 Final line search alpha, max atom move = 1 3.61432e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4725 | 4.4725 | 4.4725 | 0.0 | 90.42 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 3.69 Comm | 0.083009 | 0.083009 | 0.083009 | 0.0 | 1.68 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.03 Other | | 0.2063 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 257471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257471 -348.11759 -348.11759 123.30411 -471.92804 332.05025 509.7901 -348.11759 0 257500 -348.11921 -348.11921 -2.0184394 -2.3943273 -3.2748655 -0.38612543 -348.11921 0 257600 -348.11934 -348.11934 -2.9579802 -1.824557 -3.9246682 -3.1247154 -348.11934 0 257700 -348.11934 -348.11934 -0.3953924 1.2535636 -0.50805951 -1.9316813 -348.11934 0 257800 -348.11934 -348.11934 1.3466156 1.0766206 1.1048263 1.8583999 -348.11934 0 257900 -348.11934 -348.11934 -0.20440618 -0.59227314 -0.12140849 0.10046309 -348.11934 0 258000 -348.11934 -348.11934 0.0016369072 0.0016416699 0.0068735457 -0.0036044941 -348.11934 0 258100 -348.11934 -348.11934 0.0016574256 0.0013650826 0.00071122354 0.0028959707 -348.11934 0 258200 -348.11934 -348.11934 4.803893e-06 7.6150494e-06 3.9200826e-06 2.8765471e-06 -348.11934 0 258300 -348.11934 -348.11934 -3.9285736e-08 6.290862e-08 -9.5547735e-08 -8.5218093e-08 -348.11934 0 258389 -348.11934 -348.11934 1.0129638e-09 3.9215644e-09 1.6101583e-09 -2.4928313e-09 -348.11934 0 Loop time of 5.16515 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.117589582 -348.119341986 -348.119341986 Force two-norm initial, final = 0.960072 1.05917e-11 Force max component initial, final = 0.623845 4.80112e-12 Final line search alpha, max atom move = 1 4.80112e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7552 | 4.7552 | 4.7552 | 0.0 | 92.06 Neigh | 0.10655 | 0.10655 | 0.10655 | 0.0 | 2.06 Comm | 0.082305 | 0.082305 | 0.082305 | 0.0 | 1.59 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.01 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.03 Other | | 0.219 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 258389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258389 -348.03905 -348.03905 132.91323 -447.17032 298.00188 547.90811 -348.03905 0 258400 -348.0406 -348.0406 17.381179 17.794257 18.562754 15.786527 -348.0406 0 258500 -348.04099 -348.04099 -17.67222 8.6770354 -22.640266 -39.053431 -348.04099 0 258600 -348.041 -348.041 1.4662444 -0.89571983 3.159632 2.1348211 -348.041 0 258700 -348.041 -348.041 -2.9636188 -2.693729 -2.0071255 -4.1900017 -348.041 0 258800 -348.041 -348.041 0.26727813 0.3118102 0.22578345 0.26424074 -348.041 0 258900 -348.041 -348.041 -0.00058850635 -0.00018183775 -0.0027143273 0.001130646 -348.041 0 259000 -348.041 -348.041 -0.00068398816 -0.00076619835 -0.0003085482 -0.00097721793 -348.041 0 259100 -348.041 -348.041 -4.9026254e-08 4.0316425e-08 -7.3722519e-08 -1.1367267e-07 -348.041 0 259200 -348.041 -348.041 9.7170088e-09 5.7756952e-09 1.149789e-08 1.1877442e-08 -348.041 0 259270 -348.041 -348.041 -1.3816557e-10 2.1792275e-09 2.4247541e-09 -5.0184783e-09 -348.041 0 Loop time of 4.98782 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.039053054 -348.041001052 -348.041001052 Force two-norm initial, final = 0.959724 8.19595e-12 Force max component initial, final = 0.670575 6.14138e-12 Final line search alpha, max atom move = 1 6.14138e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5612 | 4.5612 | 4.5612 | 0.0 | 91.45 Neigh | 0.13336 | 0.13336 | 0.13336 | 0.0 | 2.67 Comm | 0.081067 | 0.081067 | 0.081067 | 0.0 | 1.63 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.03 Other | | 0.2102 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259270 -347.96446 -347.96446 128.25552 -394.92268 253.24404 526.44521 -347.96446 0 259300 -347.96605 -347.96605 -25.838229 -45.856395 -18.293326 -13.364965 -347.96605 0 259400 -347.96621 -347.96621 -0.70648067 0.88408094 0.60332272 -3.6068457 -347.96621 0 259500 -347.96621 -347.96621 2.556322 4.3047766 2.8543664 0.50982284 -347.96621 0 259600 -347.96621 -347.96621 -0.5787709 0.08020547 -0.90431902 -0.91219914 -347.96621 0 259700 -347.96621 -347.96621 -0.015147693 -0.058439122 -0.071063728 0.084059772 -347.96621 0 259800 -347.96621 -347.96621 -0.03255991 -0.057558633 -0.043784498 0.0036634013 -347.96621 0 259900 -347.96621 -347.96621 0.0057578359 0.012350372 0.013568656 -0.0086455209 -347.96621 0 260000 -347.96621 -347.96621 0.0048395621 0.0099307653 -0.00039953048 0.0049874515 -347.96621 0 260100 -347.96621 -347.96621 0.0040163665 0.0082394266 0.0033546737 0.00045499924 -347.96621 0 260142 -347.96621 -347.96621 0.00037696298 -4.3164727e-05 0.00077379782 0.00040025584 -347.96621 0 Loop time of 4.93207 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.964464138 -347.966212667 -347.966212667 Force two-norm initial, final = 0.88344 1.54577e-06 Force max component initial, final = 0.644397 9.47155e-07 Final line search alpha, max atom move = 1 9.47155e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5133 | 4.5133 | 4.5133 | 0.0 | 91.51 Neigh | 0.12864 | 0.12864 | 0.12864 | 0.0 | 2.61 Comm | 0.080077 | 0.080077 | 0.080077 | 0.0 | 1.62 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0016615 | 0.0016615 | 0.0016615 | 0.0 | 0.03 Other | | 0.208 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 260142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260142 -347.90042 -347.90042 111.46571 -323.55777 201.98348 455.97143 -347.90042 0 260200 -347.90167 -347.90167 29.532497 31.376502 23.053766 34.167224 -347.90167 0 260300 -347.90171 -347.90171 0.27577999 0.7972511 -0.49740662 0.5274955 -347.90171 0 260400 -347.90171 -347.90171 -0.081628086 0.16823533 -0.0013390079 -0.41178059 -347.90171 0 260500 -347.90171 -347.90171 0.031943765 0.14157649 -0.24011439 0.19436919 -347.90171 0 260600 -347.90171 -347.90171 -0.0045413697 -0.020381281 0.014775053 -0.008017881 -347.90171 0 260700 -347.90171 -347.90171 0.0028524588 -0.00018892088 0.004610041 0.0041362563 -347.90171 0 260800 -347.90171 -347.90171 0.0042356939 0.002209693 0.00035209217 0.010145297 -347.90171 0 260900 -347.90171 -347.90171 1.1027678e-05 0.00016205118 0.00017910343 -0.00030807158 -347.90171 0 260968 -347.90171 -347.90171 3.2836113e-07 3.2704089e-07 2.7621161e-07 3.8183089e-07 -347.90171 0 Loop time of 4.65786 on 1 procs for 826 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.900423753 -347.901714217 -347.901714217 Force two-norm initial, final = 0.745644 8.19794e-10 Force max component initial, final = 0.55821 4.6741e-10 Final line search alpha, max atom move = 1 4.6741e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2771 | 4.2771 | 4.2771 | 0.0 | 91.83 Neigh | 0.10696 | 0.10696 | 0.10696 | 0.0 | 2.30 Comm | 0.0747 | 0.0747 | 0.0747 | 0.0 | 1.60 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.03 Other | | 0.1972 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260968 -347.85165 -347.85165 85.663398 -238.81411 146.9293 348.87501 -347.85165 0 261000 -347.85235 -347.85235 8.7209667 0.10821316 41.730575 -15.675888 -347.85235 0 261100 -347.8524 -347.8524 -1.9905723 -3.538532 -3.3078105 0.87462552 -347.8524 0 261200 -347.8524 -347.8524 -0.52958532 -1.158172 -0.1330883 -0.29749563 -347.8524 0 261300 -347.8524 -347.8524 -0.032010662 0.34237939 -0.092733912 -0.34567746 -347.8524 0 261400 -347.8524 -347.8524 -0.016728438 -0.065269503 0.014926116 0.00015807349 -347.8524 0 261500 -347.8524 -347.8524 0.0054251193 -0.100387 0.059055811 0.057606551 -347.8524 0 261600 -347.8524 -347.8524 0.010736586 -0.0098222409 0.018854743 0.023177257 -347.8524 0 261700 -347.8524 -347.8524 -0.00035743454 -0.0007576034 -0.00070038262 0.00038568238 -347.8524 0 261770 -347.8524 -347.8524 2.8303888e-07 3.099239e-07 2.1128208e-07 3.2791065e-07 -347.8524 0 Loop time of 4.54959 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.851646773 -347.852402457 -347.852402457 Force two-norm initial, final = 0.561895 6.27651e-10 Force max component initial, final = 0.427153 4.01456e-10 Final line search alpha, max atom move = 1 4.01456e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1725 | 4.1725 | 4.1725 | 0.0 | 91.71 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 2.42 Comm | 0.073017 | 0.073017 | 0.073017 | 0.0 | 1.60 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.01 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.03 Other | | 0.192 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 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 : 261770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261770 -347.82123 -347.82123 54.583124 -146.31244 89.293853 220.76796 -347.82123 0 261800 -347.8215 -347.8215 -8.7567003 -16.3239 1.3298821 -11.276083 -347.8215 0 261900 -347.82153 -347.82153 1.2293342 1.2564927 -0.43861231 2.8701223 -347.82153 0 262000 -347.82153 -347.82153 0.2993202 0.029831636 -0.062019524 0.93014848 -347.82153 0 262100 -347.82153 -347.82153 0.060296225 0.028833514 0.054841814 0.097213348 -347.82153 0 262200 -347.82153 -347.82153 -0.048127366 -0.11543118 0.071750266 -0.10070118 -347.82153 0 262300 -347.82153 -347.82153 -0.029093901 -0.029044962 -0.041589323 -0.016647418 -347.82153 0 262315 -347.82153 -347.82153 -0.00085875074 0.0028391311 -0.0017197137 -0.0036956697 -347.82153 0 Loop time of 3.06037 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.82122952 -347.821531354 -347.821531354 Force two-norm initial, final = 0.351091 8.99318e-06 Force max component initial, final = 0.270324 4.52508e-06 Final line search alpha, max atom move = 1 4.52508e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8301 | 2.8301 | 2.8301 | 0.0 | 92.48 Neigh | 0.050521 | 0.050521 | 0.050521 | 0.0 | 1.65 Comm | 0.048176 | 0.048176 | 0.048176 | 0.0 | 1.57 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.03 Other | | 0.1302 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 262315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262315 -347.8109 -347.8109 16.533762 -49.936187 28.512753 71.02472 -347.8109 0 262400 -347.81094 -347.81094 0.88879701 4.2933549 0.92552612 -2.55249 -347.81094 0 262500 -347.81094 -347.81094 0.80260005 0.77223434 -0.23615372 1.8717195 -347.81094 0 262600 -347.81094 -347.81094 -0.67723123 -0.5198038 -0.52202385 -0.98986603 -347.81094 0 262700 -347.81094 -347.81094 0.19733823 0.40468141 0.19540241 -0.0080691365 -347.81094 0 262800 -347.81094 -347.81094 0.13621629 0.25274776 0.053640546 0.10226057 -347.81094 0 262900 -347.81094 -347.81094 -0.0025771789 0.00015194871 -0.015885751 0.0080022659 -347.81094 0 262991 -347.81094 -347.81094 -0.0041797408 -0.0025676237 -0.0080867001 -0.0018848986 -347.81094 0 Loop time of 3.76106 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.810896519 -347.810940163 -347.810940163 Force two-norm initial, final = 0.115884 1.073e-05 Force max component initial, final = 0.0869729 9.90256e-06 Final line search alpha, max atom move = 1 9.90256e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5122 | 3.5122 | 3.5122 | 0.0 | 93.38 Neigh | 0.028506 | 0.028506 | 0.028506 | 0.0 | 0.76 Comm | 0.057337 | 0.057337 | 0.057337 | 0.0 | 1.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.03 Other | | 0.1614 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262991 -347.82124 -347.82124 -15.774928 49.151159 -27.841487 -68.634457 -347.82124 0 263000 -347.82126 -347.82126 -11.185834 -4.3542349 -20.276442 -8.9268247 -347.82126 0 263100 -347.82128 -347.82128 -3.5037166 -2.8771707 -6.5828089 -1.0511701 -347.82128 0 263200 -347.82128 -347.82128 -0.51820124 -0.89463814 -0.30494009 -0.3550255 -347.82128 0 263300 -347.82128 -347.82128 -0.087931027 0.11440596 -0.27117511 -0.10702393 -347.82128 0 263400 -347.82128 -347.82128 -0.0012362988 -0.02675202 0.017829299 0.0052138244 -347.82128 0 263500 -347.82128 -347.82128 -0.0012085179 -0.0028709517 -0.0048807983 0.0041261964 -347.82128 0 263538 -347.82128 -347.82128 -0.0068429667 -0.015151098 0.0015774054 -0.0069552072 -347.82128 0 Loop time of 3.05895 on 1 procs for 547 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.821237233 -347.821278452 -347.821278452 Force two-norm initial, final = 0.11262 2.15498e-05 Force max component initial, final = 0.0840476 1.85527e-05 Final line search alpha, max atom move = 1 1.85527e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8421 | 2.8421 | 2.8421 | 0.0 | 92.91 Neigh | 0.037791 | 0.037791 | 0.037791 | 0.0 | 1.24 Comm | 0.04728 | 0.04728 | 0.04728 | 0.0 | 1.55 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.03 Other | | 0.1305 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 263538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263538 -347.85165 -347.85165 -52.958369 141.44829 -85.479654 -214.84374 -347.85165 0 263600 -347.85192 -347.85192 7.4870437 -5.1360244 6.4756125 21.121543 -347.85192 0 263700 -347.85194 -347.85194 0.51836224 0.9146933 1.4584245 -0.81803102 -347.85194 0 263800 -347.85194 -347.85194 -1.2307685 -0.51595916 -1.451656 -1.7246904 -347.85194 0 263900 -347.85194 -347.85194 0.014038776 -0.78345354 -0.28704201 1.1126119 -347.85194 0 264000 -347.85194 -347.85194 0.40648046 0.60112434 0.37941276 0.23890428 -347.85194 0 264100 -347.85194 -347.85194 -0.027924946 -0.020867973 0.046147408 -0.10905427 -347.85194 0 264200 -347.85194 -347.85194 -0.0058814244 0.0045459335 -0.01196036 -0.010229846 -347.85194 0 264300 -347.85194 -347.85194 2.2472556e-05 2.0837085e-05 0.00018945752 -0.00014287694 -347.85194 0 264400 -347.85194 -347.85194 6.0427534e-07 -2.8247033e-06 2.9121332e-06 1.7253962e-06 -347.85194 0 264460 -347.85194 -347.85194 1.5418729e-06 1.6406964e-06 1.6464572e-06 1.338465e-06 -347.85194 0 Loop time of 5.3881 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.851652436 -347.851942502 -347.851942502 Force two-norm initial, final = 0.340471 3.30351e-09 Force max component initial, final = 0.263086 2.01614e-09 Final line search alpha, max atom move = 1 2.01614e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7973 | 4.7973 | 4.7973 | 0.0 | 89.03 Neigh | 0.27445 | 0.27445 | 0.27445 | 0.0 | 5.09 Comm | 0.093444 | 0.093444 | 0.093444 | 0.0 | 1.73 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.03 Other | | 0.2208 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 Neighbor list builds = 174 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 : 264460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264460 -347.90036 -347.90036 -82.583216 231.16863 -140.37528 -338.543 -347.90036 0 264500 -347.90105 -347.90105 32.11361 74.861941 25.792106 -4.3132165 -347.90105 0 264600 -347.9011 -347.9011 1.6989737 1.7365185 4.1495837 -0.78918115 -347.9011 0 264700 -347.9011 -347.9011 -0.35928603 -0.78130672 -0.38675478 0.090203411 -347.9011 0 264800 -347.9011 -347.9011 -0.00031407879 0.1505827 -0.016871459 -0.13465348 -347.9011 0 264900 -347.9011 -347.9011 -0.17897096 -0.080967153 -0.23960995 -0.21633578 -347.9011 0 265000 -347.9011 -347.9011 0.045185197 0.071654936 0.026381744 0.037518911 -347.9011 0 265100 -347.9011 -347.9011 -0.0049465212 -0.0044428093 -0.00054922081 -0.0098475335 -347.9011 0 265200 -347.9011 -347.9011 7.627592e-05 9.6578611e-05 0.00011565769 1.6591454e-05 -347.9011 0 265300 -347.9011 -347.9011 1.4554912e-08 -4.2343691e-08 6.5138623e-10 8.5357042e-08 -347.9011 0 265400 -347.9011 -347.9011 3.4551133e-09 -1.1439988e-08 6.4184368e-09 1.5386891e-08 -347.9011 0 265434 -347.9011 -347.9011 -7.9489166e-10 -3.4508221e-09 -1.7662641e-10 1.2427736e-09 -347.9011 0 Loop time of 5.42448 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.900364965 -347.901095762 -347.901095762 Force two-norm initial, final = 0.543893 7.33751e-12 Force max component initial, final = 0.414537 4.22445e-12 Final line search alpha, max atom move = 1 4.22445e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0329 | 5.0329 | 5.0329 | 0.0 | 92.78 Neigh | 0.072479 | 0.072479 | 0.072479 | 0.0 | 1.34 Comm | 0.084519 | 0.084519 | 0.084519 | 0.0 | 1.56 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.01 Modify | 0.0018682 | 0.0018682 | 0.0018682 | 0.0 | 0.03 Other | | 0.2323 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 265434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265434 -347.96427 -347.96427 -107.56866 310.43689 -193.04575 -440.09713 -347.96427 0 265500 -347.96547 -347.96547 -3.4028399 -8.5416408 4.3196227 -5.9865017 -347.96547 0 265600 -347.96552 -347.96552 -0.25893867 4.1117353 -6.4274453 1.538894 -347.96552 0 265700 -347.96552 -347.96552 0.15680626 0.96505669 0.39196226 -0.88660015 -347.96552 0 265800 -347.96552 -347.96552 -0.042148795 -0.23248562 -0.19325848 0.29929772 -347.96552 0 265900 -347.96552 -347.96552 0.0027975746 0.00086534287 0.0054440434 0.0020833375 -347.96552 0 265956 -347.96552 -347.96552 0.011395162 0.0073683071 0.01069327 0.016123908 -347.96552 0 Loop time of 3.06109 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 = -347.964269303 -347.965516339 -347.965516339 Force two-norm initial, final = 0.717571 3.58378e-05 Force max component initial, final = 0.538844 1.97432e-05 Final line search alpha, max atom move = 1 1.97432e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7129 | 2.7129 | 2.7129 | 0.0 | 88.62 Neigh | 0.16768 | 0.16768 | 0.16768 | 0.0 | 5.48 Comm | 0.053844 | 0.053844 | 0.053844 | 0.0 | 1.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.03 Other | | 0.1255 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 265956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265956 -348.03867 -348.03867 -122.62557 378.57019 -240.75331 -505.69361 -348.03867 0 266000 -348.04026 -348.04026 -0.65791177 22.527032 -1.7349583 -22.765809 -348.04026 0 266100 -348.04036 -348.04036 2.2639952 11.392737 -9.4725695 4.871818 -348.04036 0 266200 -348.04036 -348.04036 -0.30779099 -3.6737161 1.8224761 0.92786706 -348.04036 0 266300 -348.04036 -348.04036 0.4685375 0.14407394 0.61192828 0.64961027 -348.04036 0 266400 -348.04036 -348.04036 -0.075240085 -0.0010690215 -0.28340427 0.058753036 -348.04036 0 266500 -348.04036 -348.04036 -0.013333434 -0.010839579 -0.0019168054 -0.027243917 -348.04036 0 266503 -348.04036 -348.04036 -0.005469135 -0.0048167617 -0.0057204578 -0.0058701854 -348.04036 0 Loop time of 3.2038 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.038671822 -348.040359679 -348.040359679 Force two-norm initial, final = 0.846912 1.60892e-05 Force max component initial, final = 0.619083 7.18711e-06 Final line search alpha, max atom move = 1 7.18711e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8395 | 2.8395 | 2.8395 | 0.0 | 88.63 Neigh | 0.17541 | 0.17541 | 0.17541 | 0.0 | 5.48 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 1.76 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.03 Other | | 0.1312 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 266503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266503 -348.117 -348.117 -127.02483 428.16319 -282.77537 -526.46232 -348.117 0 266600 -348.11888 -348.11888 1.5349023 2.3867753 -1.6139783 3.8319098 -348.11888 0 266700 -348.11889 -348.11889 1.805476 0.88020967 2.4898252 2.0463932 -348.11889 0 266800 -348.11889 -348.11889 0.43403641 1.2956577 0.43392379 -0.42747232 -348.11889 0 266900 -348.11889 -348.11889 -0.12615306 -0.21673644 -0.39007658 0.22835384 -348.11889 0 267000 -348.11889 -348.11889 -0.030638746 0.029118358 0.10525398 -0.22628857 -348.11889 0 267100 -348.11889 -348.11889 -0.092694622 -0.10711278 -0.088386817 -0.082584272 -348.11889 0 267200 -348.11889 -348.11889 -0.010567918 -0.040624583 -0.029881372 0.038802201 -348.11889 0 267300 -348.11889 -348.11889 0.00080350611 0.0020707062 0.0011456172 -0.00080580511 -348.11889 0 267400 -348.11889 -348.11889 0.00023523345 0.00054503089 0.00010725105 5.3418425e-05 -348.11889 0 267500 -348.11889 -348.11889 0.00046413755 -0.00063875303 0.0009068113 0.0011243544 -348.11889 0 267600 -348.11889 -348.11889 1.079551e-05 1.3915068e-05 8.3328995e-06 1.0138564e-05 -348.11889 0 267700 -348.11889 -348.11889 8.809158e-08 1.4552841e-07 1.0656221e-08 1.080901e-07 -348.11889 0 267716 -348.11889 -348.11889 -6.5320728e-09 2.5280208e-08 -8.1660818e-09 -3.6710344e-08 -348.11889 0 Loop time of 6.76532 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.117003733 -348.11888621 -348.11888621 Force two-norm initial, final = 0.919341 5.61315e-11 Force max component initial, final = 0.644421 4.49404e-11 Final line search alpha, max atom move = 1 4.49404e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2701 | 6.2701 | 6.2701 | 0.0 | 92.68 Neigh | 0.097507 | 0.097507 | 0.097507 | 0.0 | 1.44 Comm | 0.10566 | 0.10566 | 0.10566 | 0.0 | 1.56 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.01 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.03 Other | | 0.2893 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 267716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267716 -348.19074 -348.19074 -119.30111 451.57823 -317.3465 -492.13506 -348.19074 0 267800 -348.19243 -348.19243 -7.0925358 21.371903 -14.490261 -28.159249 -348.19243 0 267900 -348.19245 -348.19245 0.17868488 1.1092172 -1.0813826 0.50822009 -348.19245 0 268000 -348.19245 -348.19245 0.15227739 0.70672138 0.56522397 -0.81511317 -348.19245 0 268100 -348.19245 -348.19245 -0.071274714 -0.10431788 -0.075649979 -0.03385628 -348.19245 0 268200 -348.19245 -348.19245 -0.0098991848 -0.06282852 -0.12895175 0.16208271 -348.19245 0 268282 -348.19245 -348.19245 -0.0027346602 -0.001059069 -0.0018045811 -0.0053403306 -348.19245 0 Loop time of 3.22535 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.190741269 -348.192447064 -348.192447064 Force two-norm initial, final = 0.922128 9.81147e-06 Force max component initial, final = 0.602319 6.53666e-06 Final line search alpha, max atom move = 1 6.53666e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9339 | 2.9339 | 2.9339 | 0.0 | 90.96 Neigh | 0.10222 | 0.10222 | 0.10222 | 0.0 | 3.17 Comm | 0.05285 | 0.05285 | 0.05285 | 0.0 | 1.64 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.03 Other | | 0.1351 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52170 ave 52170 max 52170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52170 Ave neighs/atom = 449.741 Neighbor list builds = 65 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 : 268282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268282 -348.24973 -348.24973 -93.590768 448.33147 -338.93329 -390.17048 -348.24973 0 268300 -348.25073 -348.25073 17.014189 2.4168869 -18.30985 66.93553 -348.25073 0 268400 -348.25088 -348.25088 5.0676949 5.0908523 3.8038886 6.3083438 -348.25088 0 268500 -348.25088 -348.25088 0.19670453 -0.64436759 1.4636796 -0.22919841 -348.25088 0 268600 -348.25088 -348.25088 -0.026913833 -0.019588146 -0.018137112 -0.043016242 -348.25088 0 268700 -348.25089 -348.25089 -0.032016859 -0.037705433 0.057216426 -0.11556157 -348.25089 0 268800 -348.25089 -348.25089 0.0014619349 -0.0011760626 -0.0019596651 0.0075215323 -348.25089 0 268900 -348.25089 -348.25089 0.0060958065 0.011907519 0.014846923 -0.0084670218 -348.25089 0 269000 -348.25089 -348.25089 -0.085771212 -0.099871756 -0.08079185 -0.076650031 -348.25089 0 269018 -348.25089 -348.25089 0.020423571 0.021957828 0.010080574 0.029232312 -348.25089 0 Loop time of 4.15884 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.249728459 -348.250885012 -348.250885012 Force two-norm initial, final = 0.849161 4.83444e-05 Force max component initial, final = 0.548638 3.57757e-05 Final line search alpha, max atom move = 1 3.57757e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8168 | 3.8168 | 3.8168 | 0.0 | 91.78 Neigh | 0.097813 | 0.097813 | 0.097813 | 0.0 | 2.35 Comm | 0.066744 | 0.066744 | 0.066744 | 0.0 | 1.60 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.03 Other | | 0.1758 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 269018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269018 -348.28309 -348.28309 -51.61102 412.32029 -346.89103 -220.26232 -348.28309 0 269100 -348.28356 -348.28356 -0.48376823 -0.15686243 2.0449673 -3.3394096 -348.28356 0 269200 -348.28357 -348.28357 -0.62008795 0.05590164 -0.37659353 -1.539572 -348.28357 0 269300 -348.28357 -348.28357 -0.43722668 0.10273718 -0.33567406 -1.0787432 -348.28357 0 269400 -348.28357 -348.28357 -0.018718495 -0.10193283 -0.058406438 0.10418378 -348.28357 0 269500 -348.28357 -348.28357 0.053559691 0.055188258 0.048674932 0.056815881 -348.28357 0 269600 -348.28357 -348.28357 -0.0023380765 -0.001996453 -0.0022872941 -0.0027304824 -348.28357 0 269700 -348.28357 -348.28357 0.00044478729 2.3203454e-05 0.0002009735 0.0011101849 -348.28357 0 269723 -348.28357 -348.28357 -4.2204646e-07 -1.1300358e-05 6.452405e-06 3.5818141e-06 -348.28357 0 Loop time of 3.95255 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.283087057 -348.283567678 -348.283567678 Force two-norm initial, final = 0.717061 1.46387e-07 Force max component initial, final = 0.50452 3.06577e-08 Final line search alpha, max atom move = 1 3.06577e-08 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.654 | 3.654 | 3.654 | 0.0 | 92.45 Neigh | 0.066496 | 0.066496 | 0.066496 | 0.0 | 1.68 Comm | 0.062312 | 0.062312 | 0.062312 | 0.0 | 1.58 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0013218 | 0.0013218 | 0.0013218 | 0.0 | 0.03 Other | | 0.1682 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 269723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269723 -348.28105 -348.28105 4.4617163 340.77143 -337.69289 10.306611 -348.28105 0 269800 -348.28119 -348.28119 0.9216611 0.99400573 2.1518682 -0.38089064 -348.28119 0 269900 -348.28119 -348.28119 -0.21073787 1.7305506 -1.3556691 -1.0070951 -348.28119 0 270000 -348.2812 -348.2812 0.96550165 1.2891109 1.338959 0.26843501 -348.2812 0 270100 -348.2812 -348.2812 -0.51973708 -0.010376715 -1.921346 0.37251151 -348.2812 0 270200 -348.2812 -348.2812 -0.045449993 -0.067623241 0.10874985 -0.17747659 -348.2812 0 270300 -348.2812 -348.2812 -0.0016720514 -0.00591148 -0.0053435101 0.006238836 -348.2812 0 270316 -348.2812 -348.2812 0.030254235 -0.0063763899 0.015209927 0.081929168 -348.2812 0 Loop time of 3.29753 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.281054542 -348.281195563 -348.281195563 Force two-norm initial, final = 0.587771 0.000102706 Force max component initial, final = 0.41695 0.000100244 Final line search alpha, max atom move = 1 0.000100244 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0729 | 3.0729 | 3.0729 | 0.0 | 93.19 Neigh | 0.031503 | 0.031503 | 0.031503 | 0.0 | 0.96 Comm | 0.05073 | 0.05073 | 0.05073 | 0.0 | 1.54 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.03 Other | | 0.141 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 270316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270316 -348.23743 -348.23743 72.761927 239.52494 -312.64401 291.40485 -348.23743 0 270400 -348.23806 -348.23806 15.991988 13.944048 6.6345592 27.397357 -348.23806 0 270500 -348.23807 -348.23807 -0.96141971 -0.36227315 -1.7289323 -0.79305371 -348.23807 0 270600 -348.23807 -348.23807 0.90816243 -0.13533801 0.81805636 2.0417689 -348.23807 0 270700 -348.23807 -348.23807 -0.02374865 -0.058243357 -0.059623165 0.046620572 -348.23807 0 270800 -348.23807 -348.23807 -0.077493312 -0.086701604 -0.09226997 -0.053508361 -348.23807 0 270900 -348.23807 -348.23807 -0.10429885 -0.13746039 -0.14531953 -0.030116637 -348.23807 0 271000 -348.23807 -348.23807 -0.069965418 -0.098541419 -0.099514709 -0.011840125 -348.23807 0 271038 -348.23807 -348.23807 -0.047123297 -0.013420646 -0.057014522 -0.070934722 -348.23807 0 Loop time of 4.13742 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.237432134 -348.238074717 -348.238074717 Force two-norm initial, final = 0.609417 0.000121922 Force max component initial, final = 0.382536 8.6787e-05 Final line search alpha, max atom move = 1 8.6787e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7469 | 3.7469 | 3.7469 | 0.0 | 90.56 Neigh | 0.14789 | 0.14789 | 0.14789 | 0.0 | 3.57 Comm | 0.069155 | 0.069155 | 0.069155 | 0.0 | 1.67 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.03 Other | | 0.1718 | | | 4.15 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: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271038 -348.15147 -348.15147 143.15771 119.81464 -274.11803 583.77653 -348.15147 0 271100 -348.15356 -348.15356 -76.81806 -75.103082 -100.8002 -54.550899 -348.15356 0 271200 -348.15366 -348.15366 -3.0772617 -5.469607 -3.5383489 -0.22382921 -348.15366 0 271300 -348.15366 -348.15366 -1.4870512 -0.31879523 -2.9316369 -1.2107213 -348.15366 0 271400 -348.15366 -348.15366 -0.15044364 -0.13258616 -0.074698 -0.24404676 -348.15366 0 271500 -348.15366 -348.15366 -0.026636683 -0.10456074 -0.14541158 0.17006227 -348.15366 0 271600 -348.15366 -348.15366 -0.074679617 -0.092184083 -0.10174277 -0.030111998 -348.15366 0 271700 -348.15366 -348.15366 -0.075227325 -0.10203415 -0.1068182 -0.016829627 -348.15366 0 271800 -348.15366 -348.15366 -0.013494246 0.03982448 0.0068748766 -0.087182095 -348.15366 0 271814 -348.15366 -348.15366 -0.023572001 -0.030528078 -0.028408816 -0.011779111 -348.15366 0 Loop time of 4.44691 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.151468558 -348.153664401 -348.153664401 Force two-norm initial, final = 0.830498 5.46125e-05 Force max component initial, final = 0.714333 3.73594e-05 Final line search alpha, max atom move = 1 3.73594e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0255 | 4.0255 | 4.0255 | 0.0 | 90.52 Neigh | 0.16019 | 0.16019 | 0.16019 | 0.0 | 3.60 Comm | 0.074513 | 0.074513 | 0.074513 | 0.0 | 1.68 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.03 Other | | 0.1849 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 271814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271814 -348.02843 -348.02843 204.92222 -8.3588993 -227.99602 851.1216 -348.02843 0 271900 -348.03288 -348.03288 -0.90194909 -7.5596333 9.464309 -4.610523 -348.03288 0 272000 -348.03289 -348.03289 -0.91497887 0.38330124 -0.64593611 -2.4823017 -348.03289 0 272100 -348.03289 -348.03289 0.25246488 0.54886661 0.39244076 -0.18391273 -348.03289 0 272200 -348.03289 -348.03289 -0.70173724 -1.7647439 -0.041718369 -0.29874944 -348.03289 0 272300 -348.03289 -348.03289 0.0013149794 -0.33266093 0.12210235 0.21450351 -348.03289 0 272400 -348.03289 -348.03289 0.086718203 0.073819401 0.21868828 -0.032353075 -348.03289 0 272500 -348.03289 -348.03289 0.071591377 0.11218846 0.054094255 0.048491413 -348.03289 0 272508 -348.03289 -348.03289 0.08279258 0.093593004 0.1349439 0.019840832 -348.03289 0 Loop time of 3.90867 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.028429176 -348.032891138 -348.032891138 Force two-norm initial, final = 1.12164 0.000203257 Force max component initial, final = 1.04162 0.0001652 Final line search alpha, max atom move = 1 0.0001652 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5906 | 3.5906 | 3.5906 | 0.0 | 91.86 Neigh | 0.088238 | 0.088238 | 0.088238 | 0.0 | 2.26 Comm | 0.062917 | 0.062917 | 0.062917 | 0.0 | 1.61 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.04 Other | | 0.1653 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 272508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272508 -347.87799 -347.87799 256.31784 -124.66498 -179.44006 1073.0586 -347.87799 0 272600 -347.88471 -347.88471 -4.9947596 1.7223982 -8.6452565 -8.0614205 -347.88471 0 272700 -347.88477 -347.88477 -1.1153693 -2.3006228 -1.0033876 -0.042097438 -347.88477 0 272800 -347.88477 -347.88477 -0.76878292 1.5034103 -1.9694087 -1.8403503 -347.88477 0 272900 -347.88477 -347.88477 0.27423067 0.40628514 0.34600938 0.070397491 -347.88477 0 273000 -347.88477 -347.88477 0.55815451 0.84458982 0.74618414 0.083689584 -347.88477 0 273100 -347.88477 -347.88477 0.092610113 -0.018685089 -0.075099166 0.37161459 -347.88477 0 273200 -347.88477 -347.88477 0.047798501 -0.016652435 -0.027514072 0.18756201 -347.88477 0 273300 -347.88477 -347.88477 0.039097022 0.017225838 0.028155466 0.07190976 -347.88477 0 273400 -347.88477 -347.88477 -0.067728978 -0.056094181 -0.085151171 -0.061941583 -347.88477 0 273500 -347.88477 -347.88477 0.012399247 0.0034121988 0.017958995 0.015826547 -347.88477 0 273600 -347.88477 -347.88477 0.0025419304 0.0026768276 0.002645312 0.0023036516 -347.88477 0 273700 -347.88477 -347.88477 -2.2700106e-06 -1.8821428e-07 -4.0966127e-06 -2.5252049e-06 -347.88477 0 273800 -347.88477 -347.88477 -1.0166541e-08 -1.1847806e-08 -1.3577739e-08 -5.0740802e-09 -347.88477 0 273845 -347.88477 -347.88477 -1.440037e-09 4.6100327e-09 2.4445067e-09 -1.137465e-08 -347.88477 0 Loop time of 7.50056 on 1 procs for 1337 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.877986001 -347.884769278 -347.884769278 Force two-norm initial, final = 1.39425 2.01102e-11 Force max component initial, final = 1.31352 1.39207e-11 Final line search alpha, max atom move = 1 1.39207e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9252 | 6.9252 | 6.9252 | 0.0 | 92.33 Neigh | 0.13551 | 0.13551 | 0.13551 | 0.0 | 1.81 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 1.58 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.01 Modify | 0.0025237 | 0.0025237 | 0.0025237 | 0.0 | 0.03 Other | | 0.3184 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 273845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273845 -347.71169 -347.71169 287.80051 -219.92698 -135.27798 1218.6065 -347.71169 0 273900 -347.71992 -347.71992 -15.15828 -81.904733 27.01201 9.4178819 -347.71992 0 274000 -347.72014 -347.72014 -6.4202594 -6.0896288 -4.603276 -8.5678734 -347.72014 0 274100 -347.72014 -347.72014 -0.024654994 -0.13282221 0.25828709 -0.19942986 -347.72014 0 274200 -347.72014 -347.72014 -0.1193453 -0.33504498 0.067053272 -0.09004418 -347.72014 0 274300 -347.72014 -347.72014 -0.1165824 0.2531359 0.10751001 -0.71039313 -347.72014 0 274400 -347.72014 -347.72014 0.079302103 -0.076292717 0.18279353 0.1314055 -347.72014 0 274500 -347.72014 -347.72014 0.035289578 0.040379053 0.046272242 0.019217439 -347.72014 0 274600 -347.72014 -347.72014 0.00015809706 -0.00014615877 0.0020685183 -0.0014480683 -347.72014 0 274659 -347.72014 -347.72014 0.00030301517 0.00049764752 0.00039815608 1.3241895e-05 -347.72014 0 Loop time of 4.65547 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.711685926 -347.720144614 -347.720144614 Force two-norm initial, final = 1.585 1.565e-06 Force max component initial, final = 1.49208 6.09641e-07 Final line search alpha, max atom move = 1 6.09641e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.228 | 4.228 | 4.228 | 0.0 | 90.82 Neigh | 0.15441 | 0.15441 | 0.15441 | 0.0 | 3.32 Comm | 0.077025 | 0.077025 | 0.077025 | 0.0 | 1.65 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.03 Other | | 0.1942 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 274659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274659 -347.54056 -347.54056 302.35233 -285.80448 -96.318912 1289.1804 -347.54056 0 274700 -347.54897 -347.54897 -8.8812821 50.589419 -72.002657 -5.2306077 -347.54897 0 274800 -347.54967 -347.54967 21.06154 5.4541813 55.538092 2.1923469 -347.54967 0 274900 -347.54972 -347.54972 -1.2686049 1.5379254 -4.6732166 -0.67052356 -347.54972 0 275000 -347.54972 -347.54972 -0.91656224 0.27737277 -1.0641509 -1.9629086 -347.54972 0 275100 -347.54972 -347.54972 -0.040094444 -0.025234848 -0.37786675 0.28281827 -347.54972 0 275200 -347.54972 -347.54972 0.27888176 1.0080064 -0.18733086 0.015969763 -347.54972 0 275300 -347.54972 -347.54972 0.088526048 0.15270359 0.034278739 0.07859581 -347.54972 0 275400 -347.54972 -347.54972 -0.015041402 0.11587455 -0.22480417 0.063805413 -347.54972 0 275473 -347.54972 -347.54972 -0.024564778 -0.0039108617 -0.028448078 -0.041335393 -347.54972 0 Loop time of 4.77115 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.540558241 -347.549724936 -347.549724936 Force two-norm initial, final = 1.68305 6.41068e-05 Force max component initial, final = 1.57899 5.06185e-05 Final line search alpha, max atom move = 1 5.06185e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.223 | 4.223 | 4.223 | 0.0 | 88.51 Neigh | 0.26699 | 0.26699 | 0.26699 | 0.0 | 5.60 Comm | 0.084198 | 0.084198 | 0.084198 | 0.0 | 1.76 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.03 Other | | 0.1951 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 170 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 : 275473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275473 -347.37387 -347.37387 298.704 -322.55179 -65.820748 1284.4845 -347.37387 0 275500 -347.38213 -347.38213 50.378139 78.578011 41.261207 31.295198 -347.38213 0 275600 -347.38274 -347.38274 4.4987649 -2.7005096 3.9686325 12.228172 -347.38274 0 275700 -347.38275 -347.38275 0.35317715 1.5011646 0.97360643 -1.4152396 -347.38275 0 275800 -347.38275 -347.38275 -0.12310953 0.28492109 0.28457931 -0.938829 -347.38275 0 275900 -347.38275 -347.38275 0.02815706 0.036734891 -0.0025911474 0.050327436 -347.38275 0 276000 -347.38275 -347.38275 -0.0025446333 0.010478416 -0.0027388139 -0.015373502 -347.38275 0 276100 -347.38275 -347.38275 0.00019667398 0.00056316469 0.00024124472 -0.00021438748 -347.38275 0 276200 -347.38275 -347.38275 1.6914029e-06 1.1546158e-06 1.6676989e-06 2.2518941e-06 -347.38275 0 276279 -347.38275 -347.38275 5.4363901e-09 -5.5390397e-10 1.4541732e-09 1.5408901e-08 -347.38275 0 Loop time of 4.60056 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.373874745 -347.382748513 -347.382748513 Force two-norm initial, final = 1.68433 1.93003e-11 Force max component initial, final = 1.57378 1.88764e-11 Final line search alpha, max atom move = 1 1.88764e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1753 | 4.1753 | 4.1753 | 0.0 | 90.76 Neigh | 0.15462 | 0.15462 | 0.15462 | 0.0 | 3.36 Comm | 0.076017 | 0.076017 | 0.076017 | 0.0 | 1.65 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.03 Other | | 0.1927 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 276279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276279 -347.21858 -347.21858 280.9886 -333.22039 -43.826573 1220.0128 -347.21858 0 276300 -347.22552 -347.22552 54.715675 142.97311 70.790686 -49.616773 -347.22552 0 276400 -347.22642 -347.22642 -4.9251028 -12.81128 -3.1777796 1.2137509 -347.22642 0 276500 -347.22642 -347.22642 -0.13315761 -0.0037622597 0.28888054 -0.68459112 -347.22642 0 276600 -347.22642 -347.22642 -0.057402973 -0.1926786 -0.23896576 0.25943544 -347.22642 0 276700 -347.22642 -347.22642 -0.61253784 -2.4911107 -0.11724812 0.77074526 -347.22642 0 276800 -347.22642 -347.22642 0.03716113 0.038248617 0.021315449 0.051919323 -347.22642 0 276900 -347.22642 -347.22642 -0.013980659 -0.0098641718 -0.026394411 -0.0056833931 -347.22642 0 277000 -347.22642 -347.22642 -0.00010658577 -0.0024672114 0.002503068 -0.00035561384 -347.22642 0 277100 -347.22642 -347.22642 1.6306796e-08 2.6363372e-06 -2.3034838e-06 -2.8393306e-07 -347.22642 0 277200 -347.22642 -347.22642 -3.3158621e-08 -4.2998185e-08 -8.5536414e-09 -4.7924035e-08 -347.22642 0 277298 -347.22642 -347.22642 -1.7226708e-08 -2.1356647e-08 -1.6153632e-08 -1.4169845e-08 -347.22642 0 Loop time of 5.73408 on 1 procs for 1019 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.218579687 -347.226419157 -347.226419157 Force two-norm initial, final = 1.60627 3.73186e-11 Force max component initial, final = 1.49531 2.61901e-11 Final line search alpha, max atom move = 1 2.61901e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2725 | 5.2725 | 5.2725 | 0.0 | 91.95 Neigh | 0.12447 | 0.12447 | 0.12447 | 0.0 | 2.17 Comm | 0.091518 | 0.091518 | 0.091518 | 0.0 | 1.60 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.01 Modify | 0.0019667 | 0.0019667 | 0.0019667 | 0.0 | 0.03 Other | | 0.2432 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277298 -347.07967 -347.07967 253.83191 -319.24622 -26.681349 1107.4233 -347.07967 0 277300 -347.08022 -347.08022 145.75581 261.80957 214.52563 -39.067761 -347.08022 0 277400 -347.08597 -347.08597 28.942372 44.151694 28.9329 13.742521 -347.08597 0 277500 -347.08603 -347.08603 -8.9003458 -3.5292398 -9.6111679 -13.56063 -347.08603 0 277600 -347.08604 -347.08604 1.6457159 1.3472343 -0.1383338 3.7282472 -347.08604 0 277700 -347.08604 -347.08604 0.24620578 0.57586016 -0.019455141 0.18221231 -347.08604 0 277800 -347.08604 -347.08604 0.05308025 0.10298367 0.050162281 0.0060947973 -347.08604 0 277900 -347.08604 -347.08604 -0.0020793458 -0.0013346402 0.00073039383 -0.0056337911 -347.08604 0 278000 -347.08604 -347.08604 0.00061412565 0.00089060088 0.00023941865 0.00071235742 -347.08604 0 278022 -347.08604 -347.08604 0.00050365268 0.00048113373 0.00046507787 0.00056474643 -347.08604 0 Loop time of 4.35838 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.07967302 -347.086038207 -347.086038207 Force two-norm initial, final = 1.46252 1.24232e-06 Force max component initial, final = 1.35778 6.92348e-07 Final line search alpha, max atom move = 1 6.92348e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.76 | 3.76 | 3.76 | 0.0 | 86.27 Neigh | 0.34106 | 0.34106 | 0.34106 | 0.0 | 7.83 Comm | 0.081656 | 0.081656 | 0.081656 | 0.0 | 1.87 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.03 Other | | 0.174 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 217 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 : 278022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278022 -346.96056 -346.96056 219.38464 -286.79562 -15.891942 960.84149 -346.96056 0 278100 -346.96522 -346.96522 -3.7064839 15.330225 -55.031742 28.582065 -346.96522 0 278200 -346.9653 -346.9653 -0.30452879 0.071620037 0.1825456 -1.167752 -346.9653 0 278300 -346.9653 -346.9653 1.3605631 0.31438727 1.2149174 2.5523847 -346.9653 0 278400 -346.9653 -346.9653 -0.12100332 0.011772088 0.39269959 -0.76748163 -346.9653 0 278500 -346.9653 -346.9653 0.0087830158 0.023252829 0.12363332 -0.12053711 -346.9653 0 278600 -346.9653 -346.9653 0.10288482 0.070539716 0.080539491 0.15757527 -346.9653 0 278680 -346.9653 -346.9653 -0.023603914 -0.028383967 -0.027814819 -0.014612956 -346.9653 0 Loop time of 3.81482 on 1 procs for 658 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.960561344 -346.965302185 -346.965302185 Force two-norm initial, final = 1.27168 5.57135e-05 Force max component initial, final = 1.17843 3.48267e-05 Final line search alpha, max atom move = 1 3.48267e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4144 | 3.4144 | 3.4144 | 0.0 | 89.50 Neigh | 0.17604 | 0.17604 | 0.17604 | 0.0 | 4.61 Comm | 0.065479 | 0.065479 | 0.065479 | 0.0 | 1.72 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012641 | 0.0012641 | 0.0012641 | 0.0 | 0.03 Other | | 0.1574 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 278680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278680 -346.86348 -346.86348 180.0085 -241.59063 -8.0741687 789.69029 -346.86348 0 278700 -346.86626 -346.86626 23.475593 29.008377 12.088825 29.329576 -346.86626 0 278800 -346.86666 -346.86666 -0.79241251 -4.2287109 2.4597615 -0.60828813 -346.86666 0 278900 -346.86666 -346.86666 -0.87143666 1.5261117 -2.2042165 -1.9362052 -346.86666 0 279000 -346.86666 -346.86666 -0.79709571 -0.5396668 -1.6215058 -0.23011455 -346.86666 0 279100 -346.86666 -346.86666 0.00031061348 0.020467035 0.021052329 -0.040587524 -346.86666 0 279200 -346.86666 -346.86666 0.0072369815 0.0042164367 0.0052043488 0.012290159 -346.86666 0 279300 -346.86666 -346.86666 -0.0097189163 -0.0054070907 -0.004360889 -0.019388769 -346.86666 0 279400 -346.86666 -346.86666 0.00080912574 0.0019121306 -0.00033721199 0.0008524586 -346.86666 0 279500 -346.86666 -346.86666 -2.9796101e-08 1.1502395e-07 -4.2226604e-07 2.1785379e-07 -346.86666 0 279529 -346.86666 -346.86666 -1.2485693e-08 -7.6613275e-09 -8.2699592e-09 -2.1525791e-08 -346.86666 0 Loop time of 4.76358 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.863480646 -346.866664772 -346.866664772 Force two-norm initial, final = 1.04688 7.45402e-11 Force max component initial, final = 0.968797 2.64065e-11 Final line search alpha, max atom move = 1 2.64065e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3977 | 4.3977 | 4.3977 | 0.0 | 92.32 Neigh | 0.086318 | 0.086318 | 0.086318 | 0.0 | 1.81 Comm | 0.075004 | 0.075004 | 0.075004 | 0.0 | 1.57 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Modify | 0.0016308 | 0.0016308 | 0.0016308 | 0.0 | 0.03 Other | | 0.2026 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 55 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279529 -346.78983 -346.78983 136.61554 -187.07375 -4.5578475 601.47823 -346.78983 0 279600 -346.79165 -346.79165 7.7223787 10.242902 7.7571707 5.1670638 -346.79165 0 279700 -346.79168 -346.79168 0.85092291 -2.235191 -0.30126958 5.0892293 -346.79168 0 279800 -346.79168 -346.79168 -0.02641907 -0.35041222 0.7532563 -0.48210129 -346.79168 0 279900 -346.79168 -346.79168 -0.98822162 -1.4694938 -0.42290357 -1.0722675 -346.79168 0 280000 -346.79168 -346.79168 -0.056354096 -0.086955651 -0.035766379 -0.046340258 -346.79168 0 280100 -346.79168 -346.79168 -1.6308189e-05 0.0065920938 -0.0017211438 -0.0049198745 -346.79168 0 280200 -346.79168 -346.79168 0.00068346663 0.001828831 0.0024443262 -0.0022227573 -346.79168 0 280300 -346.79168 -346.79168 -8.6003902e-06 -8.5930968e-06 -8.5874711e-06 -8.6206027e-06 -346.79168 0 280400 -346.79168 -346.79168 -1.0705353e-08 2.9884967e-08 4.2575231e-09 -6.6258548e-08 -346.79168 0 280500 -346.79168 -346.79168 -3.3019708e-09 -4.1504135e-09 -9.7451907e-09 3.9896916e-09 -346.79168 0 280525 -346.79168 -346.79168 1.1767334e-09 3.1868262e-09 -8.623454e-11 4.2960855e-10 -346.79168 0 Loop time of 5.6429 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.789827049 -346.791677733 -346.791677733 Force two-norm initial, final = 0.798409 4.96408e-12 Force max component initial, final = 0.738072 3.91159e-12 Final line search alpha, max atom move = 1 3.91159e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1537 | 5.1537 | 5.1537 | 0.0 | 91.33 Neigh | 0.15675 | 0.15675 | 0.15675 | 0.0 | 2.78 Comm | 0.092066 | 0.092066 | 0.092066 | 0.0 | 1.63 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0019314 | 0.0019314 | 0.0019314 | 0.0 | 0.03 Other | | 0.2381 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 280525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280525 -346.74044 -346.74044 92.021588 -126.37336 -1.9177921 404.35591 -346.74044 0 280600 -346.74128 -346.74128 6.1085539 -7.3943235 2.3005828 23.419402 -346.74128 0 280700 -346.74129 -346.74129 1.8579032 1.4207097 3.1565214 0.99647836 -346.74129 0 280800 -346.74129 -346.74129 -0.75712671 1.4853654 -2.2265962 -1.5301494 -346.74129 0 280900 -346.74129 -346.74129 -0.100035 -0.43205303 -0.20121966 0.33316769 -346.74129 0 281000 -346.74129 -346.74129 0.1535185 0.20116195 -0.097210239 0.35660378 -346.74129 0 281100 -346.74129 -346.74129 -0.044104589 0.0018559491 0.12419398 -0.2583637 -346.74129 0 281200 -346.74129 -346.74129 -0.025282299 -0.0092512285 -0.032632852 -0.033962816 -346.74129 0 281300 -346.74129 -346.74129 0.00040103072 0.002141908 0.014614553 -0.015553368 -346.74129 0 281344 -346.74129 -346.74129 4.8748281e-05 0.0063923198 -0.0062793194 3.3244497e-05 -346.74129 0 Loop time of 4.58926 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.740443072 -346.741290429 -346.741290429 Force two-norm initial, final = 0.537068 1.1039e-05 Force max component initial, final = 0.496275 7.84685e-06 Final line search alpha, max atom move = 1 7.84685e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2369 | 4.2369 | 4.2369 | 0.0 | 92.32 Neigh | 0.081803 | 0.081803 | 0.081803 | 0.0 | 1.78 Comm | 0.072918 | 0.072918 | 0.072918 | 0.0 | 1.59 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0015848 | 0.0015848 | 0.0015848 | 0.0 | 0.03 Other | | 0.1957 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 281344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281344 -346.71578 -346.71578 45.072136 -65.849842 0.11007729 200.95617 -346.71578 0 281400 -346.716 -346.716 -0.40003187 2.7147536 -1.2335073 -2.6813419 -346.716 0 281500 -346.71601 -346.71601 1.1152217 0.48998582 1.8265198 1.0291597 -346.71601 0 281600 -346.71601 -346.71601 0.79270147 1.3086306 0.30453411 0.76493968 -346.71601 0 281700 -346.71601 -346.71601 -0.11942646 -0.14502715 0.10536324 -0.31861546 -346.71601 0 281800 -346.71601 -346.71601 -0.0066999366 0.027503518 0.079195571 -0.1267989 -346.71601 0 281900 -346.71601 -346.71601 0.018009305 0.021890216 0.001555492 0.030582208 -346.71601 0 281955 -346.71601 -346.71601 0.015703352 0.014529782 -0.012291947 0.04487222 -346.71601 0 Loop time of 3.4193 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.715782575 -346.716006688 -346.716006688 Force two-norm initial, final = 0.268597 6.07582e-05 Force max component initial, final = 0.246669 5.50789e-05 Final line search alpha, max atom move = 1 5.50789e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1616 | 3.1616 | 3.1616 | 0.0 | 92.46 Neigh | 0.056479 | 0.056479 | 0.056479 | 0.0 | 1.65 Comm | 0.053881 | 0.053881 | 0.053881 | 0.0 | 1.58 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.03 Other | | 0.1459 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 281955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281955 -346.71603 -346.71603 0.4378019 0.5063639 0.33593719 0.47110463 -346.71603 0 282000 -346.71604 -346.71604 1.8623016 7.6168154 -0.2726963 -1.7572143 -346.71604 0 282100 -346.71604 -346.71604 1.1793507 1.6832988 0.66490643 1.189847 -346.71604 0 282200 -346.71604 -346.71604 -0.139003 -0.078362374 -0.090937829 -0.2477088 -346.71604 0 282300 -346.71604 -346.71604 0.0096139013 -0.0058691961 -0.0073559783 0.042066878 -346.71604 0 282400 -346.71604 -346.71604 -5.6164323e-05 -3.2352941e-05 -0.0018367874 0.0017006473 -346.71604 0 282500 -346.71604 -346.71604 3.0358267e-07 2.5170774e-06 -5.7425084e-05 5.5818755e-05 -346.71604 0 282600 -346.71604 -346.71604 6.6167604e-07 -3.3448426e-05 -2.6497432e-05 6.1930886e-05 -346.71604 0 282700 -346.71604 -346.71604 -1.5290993e-06 -5.449083e-08 -4.9714617e-08 -4.4830925e-06 -346.71604 0 282800 -346.71604 -346.71604 -5.7321096e-09 -1.0270237e-08 1.1903695e-08 -1.8829786e-08 -346.71604 0 282804 -346.71604 -346.71604 8.7747124e-09 3.0796891e-09 8.6094092e-09 1.4635039e-08 -346.71604 0 Loop time of 4.66962 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.716027715 -346.716044064 -346.716044064 Force two-norm initial, final = 0.0185966 2.13119e-11 Force max component initial, final = 0.00660111 1.79653e-11 Final line search alpha, max atom move = 1 1.79653e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3782 | 4.3782 | 4.3782 | 0.0 | 93.76 Neigh | 0.015761 | 0.015761 | 0.015761 | 0.0 | 0.34 Comm | 0.07086 | 0.07086 | 0.07086 | 0.0 | 1.52 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.01 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.03 Other | | 0.2028 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 282804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282804 -346.74116 -346.74116 -46.076379 63.053967 -1.0563208 -200.22678 -346.74116 0 282900 -346.74138 -346.74138 2.3277555 -2.7730548 2.6607191 7.0956021 -346.74138 0 283000 -346.74138 -346.74138 2.6388487 3.581597 0.80096012 3.5339889 -346.74138 0 283100 -346.74138 -346.74138 -1.2152521 -1.8103265 -1.0926508 -0.74277895 -346.74138 0 283200 -346.74138 -346.74138 -0.072948817 -0.19627495 -0.0348972 0.012325701 -346.74138 0 283300 -346.74138 -346.74138 -0.034307926 -0.016104546 -0.16725625 0.080437019 -346.74138 0 283345 -346.74138 -346.74138 -0.0012529149 -0.02300421 0.015484301 0.0037611641 -346.74138 0 Loop time of 3.04974 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.741156573 -346.741380392 -346.741380392 Force two-norm initial, final = 0.266478 3.45551e-05 Force max component initial, final = 0.245789 2.82363e-05 Final line search alpha, max atom move = 1 2.82363e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.798 | 2.798 | 2.798 | 0.0 | 91.75 Neigh | 0.072006 | 0.072006 | 0.072006 | 0.0 | 2.36 Comm | 0.049132 | 0.049132 | 0.049132 | 0.0 | 1.61 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.03 Other | | 0.1294 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51865 ave 51865 max 51865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51865 Ave neighs/atom = 447.112 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 : 283345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283345 -346.79096 -346.79096 -89.509244 123.01782 1.1586667 -392.70422 -346.79096 0 283400 -346.79176 -346.79176 1.3214967 -2.7904856 6.2392779 0.51569769 -346.79176 0 283500 -346.79178 -346.79178 0.62589233 2.5012732 0.054638301 -0.67823453 -346.79178 0 283600 -346.79178 -346.79178 0.65214398 2.4831621 -0.22074534 -0.30598483 -346.79178 0 283700 -346.79178 -346.79178 -0.2672557 -0.21550867 -0.39441893 -0.19183951 -346.79178 0 283800 -346.79178 -346.79178 -0.16103248 -0.51892731 -0.30947405 0.34530392 -346.79178 0 283900 -346.79178 -346.79178 0.15806548 0.23164665 0.15833159 0.084218197 -346.79178 0 284000 -346.79178 -346.79178 0.027487411 -0.011842799 0.04307354 0.051231492 -346.79178 0 284100 -346.79178 -346.79178 -0.00033426299 -0.005498075 0.0037486642 0.00074662182 -346.79178 0 284200 -346.79178 -346.79178 -6.1764235e-05 -0.00015446488 -0.00030704449 0.00027621666 -346.79178 0 284300 -346.79178 -346.79178 -4.1560362e-07 -5.2814691e-06 1.9117469e-06 2.1229114e-06 -346.79178 0 284400 -346.79178 -346.79178 -3.7779007e-08 3.2185858e-07 1.9333149e-07 -6.285271e-07 -346.79178 0 284500 -346.79178 -346.79178 2.4211582e-08 3.0407024e-08 -1.0249583e-09 4.3252681e-08 -346.79178 0 284555 -346.79178 -346.79178 -2.2486182e-09 2.2979338e-08 -2.8697616e-08 -1.0275766e-09 -346.79178 0 Loop time of 6.73772 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.790955508 -346.791782428 -346.791782428 Force two-norm initial, final = 0.521613 4.59305e-11 Force max component initial, final = 0.482034 3.52223e-11 Final line search alpha, max atom move = 1 3.52223e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2628 | 6.2628 | 6.2628 | 0.0 | 92.95 Neigh | 0.078032 | 0.078032 | 0.078032 | 0.0 | 1.16 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 1.55 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.01 Modify | 0.002321 | 0.002321 | 0.002321 | 0.0 | 0.03 Other | | 0.2895 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 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 : 284555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284555 -346.86495 -346.86495 -131.53175 177.98028 3.6967701 -576.27231 -346.86495 0 284600 -346.86663 -346.86663 11.149015 19.177421 -10.297904 24.567528 -346.86663 0 284700 -346.86674 -346.86674 -4.9894933 -1.5054226 -5.7546258 -7.7084313 -346.86674 0 284800 -346.86674 -346.86674 0.22660995 3.3753496 -2.2405199 -0.4549999 -346.86674 0 284900 -346.86674 -346.86674 -1.4454172 -2.4234665 0.44206644 -2.3548514 -346.86674 0 285000 -346.86674 -346.86674 -0.19295093 -0.21657777 0.05142189 -0.41369689 -346.86674 0 285100 -346.86674 -346.86674 -0.023973781 -0.073747704 -0.065703577 0.067529938 -346.86674 0 285200 -346.86674 -346.86674 -0.00093340105 0.0055246864 0.0039572688 -0.012282158 -346.86674 0 285300 -346.86674 -346.86674 0.00076750039 0.00077585488 0.00066435845 0.00086228783 -346.86674 0 285400 -346.86674 -346.86674 7.99552e-09 1.7283097e-08 -2.6129906e-09 9.3164535e-09 -346.86674 0 285474 -346.86674 -346.86674 -7.2336177e-10 1.6839103e-09 -2.728253e-09 -1.1257426e-09 -346.86674 0 Loop time of 5.20124 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.864951294 -346.866743949 -346.866743949 Force two-norm initial, final = 0.764402 6.12265e-12 Force max component initial, final = 0.707271 3.34798e-12 Final line search alpha, max atom move = 1 3.34798e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7614 | 4.7614 | 4.7614 | 0.0 | 91.54 Neigh | 0.13417 | 0.13417 | 0.13417 | 0.0 | 2.58 Comm | 0.084117 | 0.084117 | 0.084117 | 0.0 | 1.62 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.01 Modify | 0.0017633 | 0.0017633 | 0.0017633 | 0.0 | 0.03 Other | | 0.2194 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 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 : 285474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285474 -346.96227 -346.96227 -169.73763 228.43637 8.2228337 -745.87211 -346.96227 0 285500 -346.96503 -346.96503 -135.90763 -160.84356 -187.77461 -59.104707 -346.96503 0 285600 -346.96532 -346.96532 1.936847 9.6419169 -2.2120501 -1.6193258 -346.96532 0 285700 -346.96532 -346.96532 -0.023588554 -1.9211915 1.7514641 0.098961678 -346.96532 0 285800 -346.96532 -346.96532 0.45012387 0.67861293 1.583386 -0.91162731 -346.96532 0 285900 -346.96533 -346.96533 -0.04867063 -0.085992262 -0.081372945 0.021353319 -346.96533 0 286000 -346.96533 -346.96533 -0.00020638859 0.037390767 -0.05466392 0.016653987 -346.96533 0 286079 -346.96533 -346.96533 0.024759702 -0.012364098 0.060461821 0.026181383 -346.96533 0 Loop time of 3.46908 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.962274474 -346.965325164 -346.965325164 Force two-norm initial, final = 0.98879 8.39795e-05 Force max component initial, final = 0.915257 7.41793e-05 Final line search alpha, max atom move = 1 7.41793e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1402 | 3.1402 | 3.1402 | 0.0 | 90.52 Neigh | 0.12505 | 0.12505 | 0.12505 | 0.0 | 3.60 Comm | 0.057744 | 0.057744 | 0.057744 | 0.0 | 1.66 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.03 Other | | 0.1447 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 286079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286079 -347.08148 -347.08148 -206.14764 265.26826 14.138157 -897.84933 -347.08148 0 286100 -347.0855 -347.0855 12.020294 5.4376208 19.63681 10.986451 -347.0855 0 286200 -347.08597 -347.08597 4.4148275 7.7825498 8.6143175 -3.1523849 -347.08597 0 286300 -347.08598 -347.08598 0.080532538 0.29649836 -1.0494716 0.9945709 -347.08598 0 286400 -347.08599 -347.08599 1.5651316 2.3349591 1.2779936 1.0824421 -347.08599 0 286500 -347.08599 -347.08599 0.36768307 0.46844034 0.50445602 0.13015286 -347.08599 0 286600 -347.08599 -347.08599 -0.0029246942 0.056270114 0.016847125 -0.081891322 -347.08599 0 286700 -347.08599 -347.08599 -0.012983199 -0.010052935 -0.015712982 -0.013183681 -347.08599 0 286800 -347.08599 -347.08599 -0.00091363382 -0.0014592304 -0.002140534 0.00085886288 -347.08599 0 286900 -347.08599 -347.08599 -1.9672353e-07 -1.1361723e-07 -7.2962856e-07 2.5307521e-07 -347.08599 0 286914 -347.08599 -347.08599 -3.6596792e-09 -4.2519077e-09 6.4610565e-09 -1.3188186e-08 -347.08599 0 Loop time of 4.77609 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.081475919 -347.085986134 -347.085986134 Force two-norm initial, final = 1.18717 1.01048e-10 Force max component initial, final = 1.10149 2.12811e-11 Final line search alpha, max atom move = 1 2.12811e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3268 | 4.3268 | 4.3268 | 0.0 | 90.59 Neigh | 0.16856 | 0.16856 | 0.16856 | 0.0 | 3.53 Comm | 0.079358 | 0.079358 | 0.079358 | 0.0 | 1.66 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.01 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.03 Other | | 0.1994 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 108 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 : 286914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286914 -347.22028 -347.22028 -234.37597 294.26801 26.344149 -1023.7401 -347.22028 0 287000 -347.22625 -347.22625 10.485696 0.87078902 27.675959 2.9103388 -347.22625 0 287100 -347.22629 -347.22629 0.76680409 1.73388 -0.089258444 0.65579067 -347.22629 0 287200 -347.22629 -347.22629 0.34406744 -0.49627179 1.3183104 0.21016373 -347.22629 0 287300 -347.22629 -347.22629 -0.017821078 -0.17807931 0.097259135 0.02735694 -347.22629 0 287400 -347.22629 -347.22629 0.19382232 0.1855555 0.31289281 0.083018644 -347.22629 0 287500 -347.22629 -347.22629 0.076613679 0.06875032 0.051831157 0.10925956 -347.22629 0 287600 -347.22629 -347.22629 0.0088413856 -0.0083084995 -0.013588858 0.048421514 -347.22629 0 287700 -347.22629 -347.22629 0.00026709667 -0.00020071823 0.0015808845 -0.00057887623 -347.22629 0 287730 -347.22629 -347.22629 0.00010141316 0.00010454235 -0.00024342091 0.00044311802 -347.22629 0 Loop time of 4.59825 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.220282615 -347.22628809 -347.22628809 Force two-norm initial, final = 1.35152 9.87001e-07 Force max component initial, final = 1.25558 5.43522e-07 Final line search alpha, max atom move = 1 5.43522e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2216 | 4.2216 | 4.2216 | 0.0 | 91.81 Neigh | 0.10605 | 0.10605 | 0.10605 | 0.0 | 2.31 Comm | 0.073893 | 0.073893 | 0.073893 | 0.0 | 1.61 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.01 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.03 Other | | 0.1949 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 68 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 : 287730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287730 -347.37521 -347.37521 -256.92344 304.84373 41.974135 -1117.5882 -347.37521 0 287800 -347.38244 -347.38244 -55.100215 -86.58795 0.52444314 -79.237139 -347.38244 0 287900 -347.38254 -347.38254 0.39280002 -1.7967548 -9.4396407 12.414796 -347.38254 0 288000 -347.38255 -347.38255 -2.7894403 1.1667525 -4.8653299 -4.6697435 -347.38255 0 288100 -347.38255 -347.38255 -0.77446015 -0.97085976 -0.73038318 -0.6221375 -347.38255 0 288200 -347.38255 -347.38255 0.0020668011 -0.065135836 0.25837742 -0.18704118 -347.38255 0 288300 -347.38255 -347.38255 0.14433692 0.15238907 0.13243316 0.14818854 -347.38255 0 288400 -347.38255 -347.38255 7.2517266e-05 -0.0032855207 -0.00030174352 0.003804816 -347.38255 0 288500 -347.38255 -347.38255 0.00033836933 0.00021750828 0.0002201751 0.00057742462 -347.38255 0 288521 -347.38255 -347.38255 1.7696114e-06 1.9994302e-06 1.9182401e-06 1.3911639e-06 -347.38255 0 Loop time of 4.58221 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.375207862 -347.382550898 -347.382550898 Force two-norm initial, final = 1.47115 3.8673e-09 Force max component initial, final = 1.37024 2.45011e-09 Final line search alpha, max atom move = 1 2.45011e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1007 | 4.1007 | 4.1007 | 0.0 | 89.49 Neigh | 0.21164 | 0.21164 | 0.21164 | 0.0 | 4.62 Comm | 0.078594 | 0.078594 | 0.078594 | 0.0 | 1.72 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.01 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.03 Other | | 0.1894 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 288521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288521 -347.54117 -347.54117 -273.33387 293.20571 59.917801 -1173.1251 -347.54117 0 288600 -347.54929 -347.54929 -69.693776 -31.587885 -71.441416 -106.05203 -347.54929 0 288700 -347.54944 -347.54944 6.048898 1.8637377 -2.9425427 19.225499 -347.54944 0 288800 -347.54945 -347.54945 1.3638797 0.34186402 4.5534947 -0.80371962 -347.54945 0 288900 -347.54945 -347.54945 0.067440831 2.3568409 -0.79351372 -1.3610047 -347.54945 0 289000 -347.54945 -347.54945 -0.036010173 -0.080111906 0.13656726 -0.16448587 -347.54945 0 289100 -347.54945 -347.54945 -0.021794658 -0.045481887 0.033831382 -0.053733469 -347.54945 0 289200 -347.54945 -347.54945 0.0046274758 -0.0083957807 0.011107123 0.011171085 -347.54945 0 289300 -347.54945 -347.54945 1.7087545e-06 3.1492896e-06 1.3935166e-07 1.8376222e-06 -347.54945 0 289400 -347.54945 -347.54945 -1.5374367e-07 -3.323238e-07 2.220552e-08 -1.5111271e-07 -347.54945 0 289441 -347.54945 -347.54945 2.1134144e-09 -7.4362051e-09 6.7372935e-09 7.0391548e-09 -347.54945 0 Loop time of 5.40691 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.541168231 -347.549453728 -347.549453728 Force two-norm initial, final = 1.53745 3.03177e-11 Force max component initial, final = 1.43784 9.10898e-12 Final line search alpha, max atom move = 1 9.10898e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7737 | 4.7737 | 4.7737 | 0.0 | 88.29 Neigh | 0.31453 | 0.31453 | 0.31453 | 0.0 | 5.82 Comm | 0.095936 | 0.095936 | 0.095936 | 0.0 | 1.77 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.01 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.03 Other | | 0.2206 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 202 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 : 289441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289441 -347.71121 -347.71121 -275.55704 260.07211 89.687452 -1176.4307 -347.71121 0 289500 -347.71952 -347.71952 -11.832913 68.036424 -18.238864 -85.2963 -347.71952 0 289600 -347.71975 -347.71975 1.3705702 3.1954761 -1.8992066 2.8154411 -347.71975 0 289700 -347.71975 -347.71975 -0.14886164 -0.12683946 0.035170075 -0.35491554 -347.71975 0 289800 -347.71975 -347.71975 -0.12696158 -0.18368497 0.10309422 -0.300294 -347.71975 0 289900 -347.71975 -347.71975 -0.24553578 -0.34701014 -0.28466685 -0.10493036 -347.71975 0 290000 -347.71975 -347.71975 0.062027864 0.10020447 0.019039323 0.066839801 -347.71975 0 290052 -347.71975 -347.71975 0.029776436 -0.043330853 -0.0075736394 0.1402338 -347.71975 0 Loop time of 3.52695 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.711210343 -347.719752095 -347.719752095 Force two-norm initial, final = 1.53532 0.000180507 Force max component initial, final = 1.44139 0.000171848 Final line search alpha, max atom move = 1 0.000171848 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1796 | 3.1796 | 3.1796 | 0.0 | 90.15 Neigh | 0.1402 | 0.1402 | 0.1402 | 0.0 | 3.98 Comm | 0.059471 | 0.059471 | 0.059471 | 0.0 | 1.69 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.03 Other | | 0.1463 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 290052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290052 -347.87633 -347.87633 -262.14661 202.14731 126.1492 -1114.7364 -347.87633 0 290100 -347.88353 -347.88353 88.620722 84.667862 133.39345 47.800854 -347.88353 0 290200 -347.88413 -347.88413 -20.495564 -20.2417 5.1584476 -46.40344 -347.88413 0 290300 -347.88422 -347.88422 0.68443774 -2.397902 4.4617647 -0.010549482 -347.88422 0 290400 -347.88423 -347.88423 -0.33821684 -0.88543422 -0.070225721 -0.058990587 -347.88423 0 290500 -347.88423 -347.88423 0.36113132 0.39820081 -0.37476254 1.0599557 -347.88423 0 290600 -347.88423 -347.88423 0.13521814 -0.80691382 0.98510515 0.2274631 -347.88423 0 290700 -347.88423 -347.88423 0.15082652 0.49815506 0.043409267 -0.089084771 -347.88423 0 290800 -347.88423 -347.88423 0.011259113 0.067476649 0.044716389 -0.078415699 -347.88423 0 290900 -347.88423 -347.88423 0.05418508 0.085489452 0.01863376 0.058432029 -347.88423 0 290956 -347.88423 -347.88423 0.027881675 -0.0054635247 0.052932434 0.036176116 -347.88423 0 Loop time of 5.26657 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.876330919 -347.88422709 -347.88422709 Force two-norm initial, final = 1.45003 8.06188e-05 Force max component initial, final = 1.36533 6.48117e-05 Final line search alpha, max atom move = 1 6.48117e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7004 | 4.7004 | 4.7004 | 0.0 | 89.25 Neigh | 0.2568 | 0.2568 | 0.2568 | 0.0 | 4.88 Comm | 0.091468 | 0.091468 | 0.091468 | 0.0 | 1.74 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.01 Modify | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.03 Other | | 0.2158 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 165 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 : 290956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290956 -348.02582 -348.02582 -236.3957 116.59868 167.29708 -993.08285 -348.02582 0 291000 -348.03183 -348.03183 59.854775 23.970403 141.9589 13.635021 -348.03183 0 291100 -348.03219 -348.03219 -4.5085067 -7.5444323 -1.3450289 -4.636059 -348.03219 0 291200 -348.0322 -348.0322 -1.904759 0.19845577 -2.2311347 -3.6815981 -348.0322 0 291300 -348.0322 -348.0322 0.27493615 0.3632262 1.7055446 -1.2439624 -348.0322 0 291400 -348.0322 -348.0322 0.14937251 0.48285376 -0.076685229 0.04194898 -348.0322 0 291500 -348.0322 -348.0322 -0.11088626 -0.13959605 -0.17717299 -0.015889736 -348.0322 0 291600 -348.0322 -348.0322 -0.026945303 -0.01700127 0.00021417682 -0.064048816 -348.0322 0 291700 -348.0322 -348.0322 -0.020595053 -0.027121164 -0.030341036 -0.004322961 -348.0322 0 291800 -348.0322 -348.0322 -0.024214172 -0.033502722 -0.036326782 -0.0028130122 -348.0322 0 291900 -348.0322 -348.0322 -0.017380836 -0.025180759 -0.025831118 -0.0011306302 -348.0322 0 292000 -348.0322 -348.0322 -0.015886019 -0.02200511 -0.022373202 -0.003279745 -348.0322 0 292100 -348.0322 -348.0322 0.0031081017 0.0015044435 0.0012654012 0.0065544606 -348.0322 0 292200 -348.0322 -348.0322 6.9450999e-05 7.9890353e-05 5.1138531e-05 7.7324114e-05 -348.0322 0 292300 -348.0322 -348.0322 -2.7020735e-08 2.4071987e-08 -2.2813581e-08 -8.2320612e-08 -348.0322 0 292400 -348.0322 -348.0322 -4.5179262e-09 -2.5769489e-08 -2.2041083e-08 3.4256794e-08 -348.0322 0 292409 -348.0322 -348.0322 7.1105871e-08 9.7244049e-08 4.4465092e-08 7.1608471e-08 -348.0322 0 Loop time of 8.13676 on 1 procs for 1453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.025820399 -348.032199473 -348.032199473 Force two-norm initial, final = 1.29019 1.58e-10 Force max component initial, final = 1.21594 1.19017e-10 Final line search alpha, max atom move = 1 1.19017e-10 Iterations, force evaluations = 1453 2906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4979 | 7.4979 | 7.4979 | 0.0 | 92.15 Neigh | 0.15945 | 0.15945 | 0.15945 | 0.0 | 1.96 Comm | 0.13031 | 0.13031 | 0.13031 | 0.0 | 1.60 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.01 Modify | 0.0027223 | 0.0027223 | 0.0027223 | 0.0 | 0.03 Other | | 0.3459 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292409 -348.14853 -348.14853 -193.95624 8.5033677 212.86294 -803.23502 -348.14853 0 292500 -348.15271 -348.15271 11.97866 23.531509 2.1279901 10.276481 -348.15271 0 292600 -348.15278 -348.15278 -2.5370827 1.3500707 -7.756762 -1.2045568 -348.15278 0 292700 -348.15278 -348.15278 -0.31641385 0.66455487 -1.4084247 -0.20537172 -348.15278 0 292800 -348.15278 -348.15278 -0.049459705 0.27978319 0.063540958 -0.49170326 -348.15278 0 292900 -348.15278 -348.15278 0.18914356 0.35753304 0.2588376 -0.048939946 -348.15278 0 293000 -348.15278 -348.15278 -0.14811455 -0.1521428 -0.01018611 -0.28201474 -348.15278 0 293100 -348.15278 -348.15278 0.10943616 0.14913998 0.10716308 0.072005433 -348.15278 0 293200 -348.15278 -348.15278 0.0058117281 0.0087629022 0.0058138199 0.0028584622 -348.15278 0 293300 -348.15278 -348.15278 0.0039726977 0.0027751888 0.0043132637 0.0048296407 -348.15278 0 293360 -348.15278 -348.15278 -2.9891558e-06 3.6050718e-05 4.3655602e-05 -8.8673788e-05 -348.15278 0 Loop time of 5.48499 on 1 procs for 951 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 = -348.148532317 -348.152782501 -348.152782501 Force two-norm initial, final = 1.0571 1.6801e-07 Force max component initial, final = 0.98323 1.08563e-07 Final line search alpha, max atom move = 1 1.08563e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5 | 5 | 5 | 0.0 | 91.16 Neigh | 0.15799 | 0.15799 | 0.15799 | 0.0 | 2.88 Comm | 0.088945 | 0.088945 | 0.088945 | 0.0 | 1.62 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Modify | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.03 Other | | 0.2359 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 293360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293360 -348.23486 -348.23486 -138.04204 -113.15819 260.09828 -561.0662 -348.23486 0 293400 -348.23679 -348.23679 13.573802 -24.984636 83.889864 -18.183822 -348.23679 0 293500 -348.23698 -348.23698 -1.9591564 -0.20593034 -10.469507 4.7979676 -348.23698 0 293600 -348.23698 -348.23698 -0.58054638 -0.85242787 -0.68209149 -0.20711976 -348.23698 0 293700 -348.23698 -348.23698 -1.1889916 -1.3195229 -0.49389948 -1.7535525 -348.23698 0 293800 -348.23698 -348.23698 0.40260055 0.38069852 0.39301893 0.43408421 -348.23698 0 293900 -348.23698 -348.23698 0.012627823 0.09407028 0.22447036 -0.28065717 -348.23698 0 294000 -348.23698 -348.23698 -0.02163531 0.058558166 0.035694881 -0.15915898 -348.23698 0 294100 -348.23698 -348.23698 0.0038928221 0.0077274921 -0.0016599832 0.0056109574 -348.23698 0 294200 -348.23698 -348.23698 0.0058374771 0.0010102664 0.0099502853 0.0065518797 -348.23698 0 294234 -348.23698 -348.23698 0.022213092 0.012591458 0.037554785 0.016493034 -348.23698 0 Loop time of 5.12013 on 1 procs for 874 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.234863954 -348.236983761 -348.236983761 Force two-norm initial, final = 0.79567 5.29622e-05 Force max component initial, final = 0.686645 4.59462e-05 Final line search alpha, max atom move = 1 4.59462e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6236 | 4.6236 | 4.6236 | 0.0 | 90.30 Neigh | 0.19651 | 0.19651 | 0.19651 | 0.0 | 3.84 Comm | 0.085794 | 0.085794 | 0.085794 | 0.0 | 1.68 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.01 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.03 Other | | 0.2121 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 Neighbor list builds = 123 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 : 294234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294234 -348.2793 -348.2793 -69.221686 -232.57367 304.30475 -279.39614 -348.2793 0 294300 -348.2799 -348.2799 -6.7930667 0.68801501 -13.473838 -7.5933772 -348.2799 0 294400 -348.27992 -348.27992 -0.54602209 1.1960529 -1.9944091 -0.83971007 -348.27992 0 294500 -348.27992 -348.27992 0.716848 -2.6237031 0.011533 4.7627141 -348.27992 0 294600 -348.27992 -348.27992 0.10460601 0.32577955 -0.12951441 0.11755288 -348.27992 0 294700 -348.27992 -348.27992 -0.080771608 -0.063603793 -0.046057348 -0.13265368 -348.27992 0 294800 -348.27992 -348.27992 0.0077335507 0.018133555 -0.0085021203 0.013569217 -348.27992 0 294900 -348.27992 -348.27992 0.004229128 -0.0028088394 0.025598243 -0.01010202 -348.27992 0 295000 -348.27992 -348.27992 0.0055382947 0.0065380024 0.0034791775 0.0065977041 -348.27992 0 295100 -348.27992 -348.27992 0.00099977097 0.00078387908 0.001002691 0.0012127428 -348.27992 0 295200 -348.27992 -348.27992 3.7563447e-05 9.4957921e-06 3.8116265e-05 6.5078284e-05 -348.27992 0 295269 -348.27992 -348.27992 -1.3422767e-07 2.5426264e-07 -1.4893239e-06 8.323783e-07 -348.27992 0 Loop time of 5.97377 on 1 procs for 1035 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 = -348.279295458 -348.279920833 -348.279920833 Force two-norm initial, final = 0.589784 2.30447e-09 Force max component initial, final = 0.37236 1.82188e-09 Final line search alpha, max atom move = 1 1.82188e-09 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4706 | 5.4706 | 5.4706 | 0.0 | 91.58 Neigh | 0.14357 | 0.14357 | 0.14357 | 0.0 | 2.40 Comm | 0.091403 | 0.091403 | 0.091403 | 0.0 | 1.53 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.01 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.03 Other | | 0.2658 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295269 -348.28203 -348.28203 -4.4061337 -341.11542 336.40362 -8.5066086 -348.28203 0 295300 -348.28217 -348.28217 12.217146 11.711839 15.026721 9.9128798 -348.28217 0 295400 -348.28217 -348.28217 0.47752627 2.8058626 3.9208783 -5.2941621 -348.28217 0 295500 -348.28217 -348.28217 0.51714024 0.35584357 0.44029978 0.75527738 -348.28217 0 295600 -348.28217 -348.28217 -0.28446217 -0.4889498 0.12398439 -0.48842111 -348.28217 0 295700 -348.28217 -348.28217 0.0086944217 -0.057274558 0.026242309 0.057115513 -348.28217 0 295800 -348.28217 -348.28217 -0.003334794 -0.037691708 0.027557243 0.00013008264 -348.28217 0 295900 -348.28217 -348.28217 -0.0031063532 0.010968663 -0.015136998 -0.0051507242 -348.28217 0 296000 -348.28217 -348.28217 -0.00040041005 0.00011745755 -0.00037983701 -0.00093885068 -348.28217 0 296100 -348.28217 -348.28217 -0.00021778455 -0.00031274852 -0.00011814788 -0.00022245724 -348.28217 0 296200 -348.28217 -348.28217 -9.5667595e-05 -9.2733007e-05 -0.00012427466 -6.9995122e-05 -348.28217 0 296300 -348.28217 -348.28217 -3.3446527e-07 -1.0453554e-07 -4.2156505e-07 -4.7729521e-07 -348.28217 0 296394 -348.28217 -348.28217 -7.233875e-09 -1.8089001e-08 1.0094506e-08 -1.370713e-08 -348.28217 0 Loop time of 6.19631 on 1 procs for 1125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.282031691 -348.282172969 -348.282172969 Force two-norm initial, final = 0.586922 5.22268e-11 Force max component initial, final = 0.417373 2.21383e-11 Final line search alpha, max atom move = 1 2.21383e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8096 | 5.8096 | 5.8096 | 0.0 | 93.76 Neigh | 0.021704 | 0.021704 | 0.021704 | 0.0 | 0.35 Comm | 0.09421 | 0.09421 | 0.09421 | 0.0 | 1.52 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.01 Modify | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.03 Other | | 0.2682 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296394 -348.24896 -348.24896 52.603836 -421.39745 353.45332 225.75563 -348.24896 0 296400 -348.24933 -348.24933 8.2388957 1.5494822 28.871253 -5.704048 -348.24933 0 296500 -348.24945 -348.24945 0.10878633 6.5819462 -1.8967669 -4.3588203 -348.24945 0 296600 -348.24945 -348.24945 -1.2430999 0.45374659 -1.8456322 -2.337414 -348.24945 0 296700 -348.24945 -348.24945 0.0091828549 0.044950234 -0.011033317 -0.0063683523 -348.24945 0 296800 -348.24945 -348.24945 0.0031559856 0.021224012 -0.0015063528 -0.010249703 -348.24945 0 296900 -348.24945 -348.24945 -0.00013190513 9.5564532e-05 -0.0012640068 0.00077272684 -348.24945 0 297000 -348.24945 -348.24945 9.7714992e-05 0.00026841231 0.00017818286 -0.00015345019 -348.24945 0 Loop time of 3.40805 on 1 procs for 606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.248964456 -348.249453811 -348.249453811 Force two-norm initial, final = 0.732386 4.3887e-07 Force max component initial, final = 0.5156 3.28537e-07 Final line search alpha, max atom move = 1 3.28537e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1357 | 3.1357 | 3.1357 | 0.0 | 92.01 Neigh | 0.072054 | 0.072054 | 0.072054 | 0.0 | 2.11 Comm | 0.054279 | 0.054279 | 0.054279 | 0.0 | 1.59 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.03 Other | | 0.1446 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 297000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297000 -348.18584 -348.18584 104.20915 0.87110971 -112.73211 424.48846 -348.18584 0 297100 -348.18698 -348.18698 -9.147301 -1.78829 -7.5882116 -18.065401 -348.18698 0 297200 -348.187 -348.187 -1.9835447 -2.8551626 -2.5107272 -0.58474409 -348.187 0 297300 -348.187 -348.187 0.83921054 0.77277563 1.2758257 0.46903024 -348.187 0 297400 -348.187 -348.187 0.049227608 -0.04196832 0.1445577 0.045093445 -348.187 0 297500 -348.187 -348.187 -0.011957538 -0.0092131737 -0.023773523 -0.0028859179 -348.187 0 297600 -348.187 -348.187 -0.0052180428 -0.0093904079 -0.0020118651 -0.0042518554 -348.187 0 297700 -348.187 -348.187 -0.00046961166 -0.0025185059 0.0014503425 -0.0003406716 -348.187 0 297800 -348.187 -348.187 -0.0010600592 -0.0010480224 -0.0011955603 -0.00093659501 -348.187 0 Loop time of 4.51556 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.185836813 -348.187000642 -348.187000642 Force two-norm initial, final = 0.559362 2.27272e-06 Force max component initial, final = 0.51941 1.46318e-06 Final line search alpha, max atom move = 1 1.46318e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1395 | 4.1395 | 4.1395 | 0.0 | 91.67 Neigh | 0.10981 | 0.10981 | 0.10981 | 0.0 | 2.43 Comm | 0.073001 | 0.073001 | 0.073001 | 0.0 | 1.62 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0015309 | 0.0015309 | 0.0015309 | 0.0 | 0.03 Other | | 0.1914 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 297800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297800 -348.11614 -348.11614 113.27505 -453.64217 311.8206 481.64671 -348.11614 0 297900 -348.11772 -348.11772 -3.3069831 -9.2831064 -11.339976 10.702133 -348.11772 0 298000 -348.11773 -348.11773 0.52749443 0.29361937 0.27761789 1.011246 -348.11773 0 298100 -348.11773 -348.11773 -1.0333711 -1.4153789 -0.63039641 -1.0543379 -348.11773 0 298200 -348.11773 -348.11773 0.11427835 -0.0039975668 0.14099081 0.20584179 -348.11773 0 298206 -348.11773 -348.11773 0.05465347 0.01747613 0.024655635 0.12182865 -348.11773 0 Loop time of 2.35324 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.116141378 -348.117734753 -348.117734753 Force two-norm initial, final = 0.912061 0.000193659 Force max component initial, final = 0.589412 0.000149072 Final line search alpha, max atom move = 1 0.000149072 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1113 | 2.1113 | 2.1113 | 0.0 | 89.72 Neigh | 0.10366 | 0.10366 | 0.10366 | 0.0 | 4.41 Comm | 0.040117 | 0.040117 | 0.040117 | 0.0 | 1.70 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.03 Other | | 0.09722 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 298206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298206 -348.0338 -348.0338 138.14076 -456.30634 294.62568 576.10293 -348.0338 0 298300 -348.03591 -348.03591 4.3146411 10.078286 4.5757764 -1.7101396 -348.03591 0 298400 -348.03594 -348.03594 0.1745967 0.40814889 0.52980599 -0.41416477 -348.03594 0 298500 -348.03594 -348.03594 -0.41597401 -0.25494818 1.8083323 -2.8013062 -348.03594 0 298600 -348.03594 -348.03594 -0.13832387 -0.047423685 -0.084943249 -0.28260467 -348.03594 0 298700 -348.03594 -348.03594 0.15678806 0.10795548 0.1132936 0.24911509 -348.03594 0 298800 -348.03594 -348.03594 -0.043582851 -0.053014433 -0.049137855 -0.028596265 -348.03594 0 298900 -348.03594 -348.03594 -0.0016450397 -0.0044394271 -0.0040930706 0.0035973786 -348.03594 0 299000 -348.03594 -348.03594 -3.2459784e-05 -0.00049631309 0.0015500818 -0.001151148 -348.03594 0 299100 -348.03594 -348.03594 0.0016838116 0.0023983463 0.0021265487 0.00052653988 -348.03594 0 299200 -348.03594 -348.03594 0.00063067788 0.00028150969 -8.5574192e-05 0.0016960981 -348.03594 0 299205 -348.03594 -348.03594 -0.00087584703 -0.0008333852 8.5652683e-05 -0.0018798086 -348.03594 0 Loop time of 5.65016 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.033795964 -348.035942202 -348.035942202 Force two-norm initial, final = 0.990924 2.57953e-06 Force max component initial, final = 0.705085 2.30041e-06 Final line search alpha, max atom move = 1 2.30041e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1758 | 5.1758 | 5.1758 | 0.0 | 91.60 Neigh | 0.1417 | 0.1417 | 0.1417 | 0.0 | 2.51 Comm | 0.091439 | 0.091439 | 0.091439 | 0.0 | 1.62 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.01 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.03 Other | | 0.2388 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 299205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299205 -347.94923 -347.94923 143.91381 -431.08106 264.8051 598.01739 -347.94923 0 299300 -347.95146 -347.95146 -11.148257 -15.559152 -17.293483 -0.59213708 -347.95146 0 299400 -347.95148 -347.95148 -1.6828741 1.0377222 -4.3969694 -1.6893751 -347.95148 0 299500 -347.95148 -347.95148 -0.37603639 0.088174726 -0.54628399 -0.66999989 -347.95148 0 299600 -347.95148 -347.95148 0.023570209 0.86360496 -0.15119628 -0.64169806 -347.95148 0 299700 -347.95148 -347.95148 -0.078099677 -0.037101042 -0.32654555 0.12934756 -347.95148 0 299800 -347.95148 -347.95148 -0.0074650334 -0.017825366 0.0035404154 -0.0081101498 -347.95148 0 299900 -347.95148 -347.95148 1.0159567e-05 -0.0006186101 -0.00056150104 0.0012105898 -347.95148 0 300000 -347.95148 -347.95148 8.7400615e-08 -4.9188279e-07 8.6657774e-07 -1.124931e-07 -347.95148 0 300054 -347.95148 -347.95148 1.9925022e-07 6.0303724e-07 -2.6977376e-07 2.6448717e-07 -347.95148 0 Loop time of 4.81479 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.949229365 -347.951475893 -347.951475893 Force two-norm initial, final = 0.982422 8.73975e-10 Force max component initial, final = 0.732013 7.38478e-10 Final line search alpha, max atom move = 1 7.38478e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3935 | 4.3935 | 4.3935 | 0.0 | 91.25 Neigh | 0.13794 | 0.13794 | 0.13794 | 0.0 | 2.86 Comm | 0.078622 | 0.078622 | 0.078622 | 0.0 | 1.63 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.03 Other | | 0.2029 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300054 -347.87063 -347.87063 135.81441 -380.64029 224.67336 563.41017 -347.87063 0 300100 -347.8725 -347.8725 -6.9891925 -33.635577 -3.0413565 15.709356 -347.8725 0 300200 -347.87257 -347.87257 -8.1195813 -12.668526 -8.1656571 -3.5245609 -347.87257 0 300300 -347.87257 -347.87257 -0.08333588 -0.55162331 0.94592507 -0.64430941 -347.87257 0 300400 -347.87257 -347.87257 -0.013817754 0.014374163 -0.14625326 0.090425838 -347.87257 0 300500 -347.87257 -347.87257 -0.028382468 -0.032219738 -0.013760769 -0.039166898 -347.87257 0 300600 -347.87257 -347.87257 0.0012542228 0.0010123301 0.00038631129 0.0023640271 -347.87257 0 300700 -347.87257 -347.87257 -0.0022547747 0.00027251631 -0.0027615269 -0.0042753136 -347.87257 0 300729 -347.87257 -347.87257 -2.7416316e-05 -4.9567773e-05 -5.5273852e-05 2.2592676e-05 -347.87257 0 Loop time of 3.84458 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.870628735 -347.872573744 -347.872573744 Force two-norm initial, final = 0.899217 1.49082e-07 Force max component initial, final = 0.689757 6.76698e-08 Final line search alpha, max atom move = 1 6.76698e-08 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5093 | 3.5093 | 3.5093 | 0.0 | 91.28 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 2.85 Comm | 0.062739 | 0.062739 | 0.062739 | 0.0 | 1.63 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.03 Other | | 0.1613 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 300729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300729 -347.80411 -347.80411 116.02285 -310.22704 178.30365 479.99194 -347.80411 0 300800 -347.80548 -347.80548 -21.169122 -40.029611 -20.655773 -2.821982 -347.80548 0 300900 -347.80551 -347.80551 1.6373373 2.14688 1.5014463 1.2636854 -347.80551 0 301000 -347.80551 -347.80551 0.45022084 1.3418166 -0.63516844 0.64401436 -347.80551 0 301100 -347.80551 -347.80551 -0.05692504 -0.12419267 -0.015900869 -0.03068158 -347.80551 0 301166 -347.80551 -347.80551 -0.033930207 0.054356259 -0.1494726 -0.0066742792 -347.80551 0 Loop time of 2.53 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.804113944 -347.805511707 -347.805511707 Force two-norm initial, final = 0.752482 0.00019713 Force max component initial, final = 0.58772 0.000183024 Final line search alpha, max atom move = 1 0.000183024 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.266 | 2.266 | 2.266 | 0.0 | 89.56 Neigh | 0.1158 | 0.1158 | 0.1158 | 0.0 | 4.58 Comm | 0.043104 | 0.043104 | 0.043104 | 0.0 | 1.70 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.1041 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 301166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301166 -347.75399 -347.75399 88.837647 -227.86957 128.62013 365.76239 -347.75399 0 301200 -347.75475 -347.75475 8.702461 43.463563 26.274319 -43.630499 -347.75475 0 301300 -347.7548 -347.7548 -1.5253695 -1.6253443 -0.38076171 -2.5700026 -347.7548 0 301400 -347.7548 -347.7548 0.18554143 1.5320924 -0.37040598 -0.60506215 -347.7548 0 301500 -347.7548 -347.7548 -0.21895849 -0.30607683 -1.0733878 0.7225892 -347.7548 0 301600 -347.7548 -347.7548 0.16226894 -0.67703896 0.21560034 0.94824544 -347.7548 0 301700 -347.7548 -347.7548 0.23690799 0.0023908706 0.58430246 0.12403063 -347.7548 0 301800 -347.7548 -347.7548 -0.031649307 -0.024849981 0.03090652 -0.10100446 -347.7548 0 301900 -347.7548 -347.7548 -0.030842204 -0.049833079 -0.004926096 -0.037767436 -347.7548 0 302000 -347.7548 -347.7548 3.5628729e-06 6.7698515e-06 9.6159853e-07 2.9571685e-06 -347.7548 0 302100 -347.7548 -347.7548 -1.9678061e-07 -1.9143221e-07 -1.8679345e-07 -2.1211617e-07 -347.7548 0 302120 -347.7548 -347.7548 1.7636446e-08 -4.7702402e-08 2.2308832e-08 7.8302906e-08 -347.7548 0 Loop time of 5.33569 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 = -347.753994888 -347.754798257 -347.754798257 Force two-norm initial, final = 0.565534 1.20468e-10 Force max component initial, final = 0.447911 9.58826e-11 Final line search alpha, max atom move = 1 9.58826e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9478 | 4.9478 | 4.9478 | 0.0 | 92.73 Neigh | 0.075419 | 0.075419 | 0.075419 | 0.0 | 1.41 Comm | 0.082895 | 0.082895 | 0.082895 | 0.0 | 1.55 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.01 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.03 Other | | 0.2275 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302120 -347.72307 -347.72307 54.664202 -138.53718 77.577443 224.95234 -347.72307 0 302200 -347.72338 -347.72338 -1.8951408 -0.58877493 -3.2747999 -1.8218475 -347.72338 0 302300 -347.72338 -347.72338 1.3819466 1.0250938 1.2621148 1.8586312 -347.72338 0 302400 -347.72338 -347.72338 0.23132429 -0.0052345029 -0.4601423 1.1593497 -347.72338 0 302500 -347.72338 -347.72338 -0.19187202 -0.30138088 -0.17094992 -0.10328527 -347.72338 0 302600 -347.72338 -347.72338 0.10346538 0.34648054 0.10532276 -0.14140716 -347.72338 0 302700 -347.72338 -347.72338 -0.051966782 0.0094412112 -0.056168714 -0.10917284 -347.72338 0 302800 -347.72338 -347.72338 0.036511844 0.047115176 0.0086834738 0.053736882 -347.72338 0 302900 -347.72338 -347.72338 0.0026793324 -0.0029116586 0.0024272323 0.0085224235 -347.72338 0 303000 -347.72338 -347.72338 1.1293564e-05 0.01233229 0.00074370301 -0.013042112 -347.72338 0 303100 -347.72338 -347.72338 0.0083398821 0.0067072843 0.0060875628 0.012224799 -347.72338 0 303194 -347.72338 -347.72338 -0.0049538843 -0.006076346 -0.0066465217 -0.0021387851 -347.72338 0 Loop time of 5.98 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.723069976 -347.723384029 -347.723384029 Force two-norm initial, final = 0.346623 1.46425e-05 Force max component initial, final = 0.275499 8.14017e-06 Final line search alpha, max atom move = 1 8.14017e-06 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.566 | 5.566 | 5.566 | 0.0 | 93.08 Neigh | 0.063466 | 0.063466 | 0.063466 | 0.0 | 1.06 Comm | 0.092213 | 0.092213 | 0.092213 | 0.0 | 1.54 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.01 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.03 Other | | 0.2559 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 303194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303194 -347.71291 -347.71291 17.540909 -46.497819 24.42422 74.696325 -347.71291 0 303200 -347.71294 -347.71294 -7.2688777 -6.7815327 -4.2116548 -10.813446 -347.71294 0 303300 -347.71296 -347.71296 -2.3480108 -3.5620028 -0.72135424 -2.7606754 -347.71296 0 303400 -347.71296 -347.71296 -0.78912276 -0.8779499 -0.92069305 -0.56872532 -347.71296 0 303500 -347.71296 -347.71296 -0.29294269 0.12323755 0.20752091 -1.2095865 -347.71296 0 303600 -347.71296 -347.71296 0.10736347 0.18863873 0.12984567 0.0036059982 -347.71296 0 303700 -347.71296 -347.71296 0.12198415 0.15063156 0.14203198 0.073288916 -347.71296 0 303800 -347.71296 -347.71296 -0.0060393117 -0.0056260011 -0.0072412184 -0.0052507155 -347.71296 0 303900 -347.71296 -347.71296 0.013640353 0.014053484 0.014277452 0.012590124 -347.71296 0 304000 -347.71296 -347.71296 2.0050437e-05 2.0450193e-05 1.97399e-05 1.9961218e-05 -347.71296 0 304100 -347.71296 -347.71296 -1.6926416e-07 -1.9090822e-07 -2.5735391e-07 -5.9530349e-08 -347.71296 0 304177 -347.71296 -347.71296 3.1070877e-09 7.3378324e-09 -1.4876288e-09 3.4710596e-09 -347.71296 0 Loop time of 5.43069 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.712913396 -347.712958075 -347.712958075 Force two-norm initial, final = 0.115874 1.05518e-11 Force max component initial, final = 0.0914866 8.98764e-12 Final line search alpha, max atom move = 1 8.98764e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0931 | 5.0931 | 5.0931 | 0.0 | 93.78 Neigh | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.35 Comm | 0.081805 | 0.081805 | 0.081805 | 0.0 | 1.51 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Modify | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 0.03 Other | | 0.2345 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 304177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304177 -347.724 -347.724 -19.681833 48.465902 -27.291006 -80.220393 -347.724 0 304200 -347.72404 -347.72404 -2.7822969 -0.18106668 -1.3166145 -6.8492095 -347.72404 0 304300 -347.72405 -347.72405 -1.1096985 -3.0568331 0.007600128 -0.27986241 -347.72405 0 304400 -347.72405 -347.72405 0.002361272 0.44810622 0.30696237 -0.74798477 -347.72405 0 304500 -347.72405 -347.72405 -0.1883428 -0.26237969 -0.029330364 -0.27331835 -347.72405 0 304600 -347.72405 -347.72405 -0.10302927 -0.13373511 -0.16386723 -0.01148547 -347.72405 0 304700 -347.72405 -347.72405 -0.0039927007 -0.0060351815 -0.00081776892 -0.0051251515 -347.72405 0 304800 -347.72405 -347.72405 -0.00024177482 -0.0031261137 0.00088339608 0.0015173931 -347.72405 0 304900 -347.72405 -347.72405 -4.5663217e-06 0.0010371452 -0.0011507385 9.989435e-05 -347.72405 0 305000 -347.72405 -347.72405 2.3413461e-08 2.2765647e-07 -2.7143337e-07 1.1401728e-07 -347.72405 0 305100 -347.72405 -347.72405 2.3672231e-10 5.420187e-09 1.0659787e-08 -1.5369807e-08 -347.72405 0 305124 -347.72405 -347.72405 3.824399e-09 7.9550755e-09 6.0783283e-09 -2.5602067e-09 -347.72405 0 Loop time of 5.23748 on 1 procs for 947 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.724002988 -347.724050912 -347.724050912 Force two-norm initial, final = 0.123527 1.39109e-11 Force max component initial, final = 0.0982544 9.74293e-12 Final line search alpha, max atom move = 1 9.74293e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9055 | 4.9055 | 4.9055 | 0.0 | 93.66 Neigh | 0.025201 | 0.025201 | 0.025201 | 0.0 | 0.48 Comm | 0.079257 | 0.079257 | 0.079257 | 0.0 | 1.51 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.01 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.03 Other | | 0.2253 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 305124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305124 -347.75579 -347.75579 -54.711197 138.36503 -76.741239 -225.75738 -347.75579 0 305200 -347.75611 -347.75611 -6.2468633 -5.2847465 -7.5017364 -5.954107 -347.75611 0 305300 -347.75611 -347.75611 0.05732289 0.19613758 -1.9488022 1.9246333 -347.75611 0 305400 -347.75611 -347.75611 0.1296315 0.38892836 -0.23402315 0.2339893 -347.75611 0 305500 -347.75611 -347.75611 -0.47974429 -0.20621189 -0.94017141 -0.29284958 -347.75611 0 305600 -347.75611 -347.75611 0.073855667 0.0131839 0.1250499 0.083333204 -347.75611 0 305700 -347.75611 -347.75611 0.015262233 -0.020980998 0.037205206 0.029562491 -347.75611 0 305800 -347.75611 -347.75611 0.0096722737 0.0054943105 0.0059745639 0.017547947 -347.75611 0 305900 -347.75611 -347.75611 0.0055418979 0.00074676191 0.0036597014 0.01221923 -347.75611 0 306000 -347.75611 -347.75611 0.0025327889 0.001423381 0.0037955763 0.0023794094 -347.75611 0 306100 -347.75611 -347.75611 0.0026994243 0.0014877978 0.0033473005 0.0032631746 -347.75611 0 306200 -347.75611 -347.75611 -5.649281e-06 -5.5120745e-06 -6.4186846e-06 -5.017084e-06 -347.75611 0 306285 -347.75611 -347.75611 -1.2365126e-08 -1.8410491e-07 8.2764182e-08 6.4245345e-08 -347.75611 0 Loop time of 6.47346 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.755793947 -347.756111528 -347.756111528 Force two-norm initial, final = 0.346924 2.60414e-10 Force max component initial, final = 0.276503 2.25456e-10 Final line search alpha, max atom move = 1 2.25456e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0249 | 6.0249 | 6.0249 | 0.0 | 93.07 Neigh | 0.06921 | 0.06921 | 0.06921 | 0.0 | 1.07 Comm | 0.099772 | 0.099772 | 0.099772 | 0.0 | 1.54 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.01 Modify | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 0.03 Other | | 0.2769 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 306285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306285 -347.80662 -347.80662 -86.930264 224.03006 -125.864 -358.95685 -347.80662 0 306300 -347.8073 -347.8073 -143.98048 -160.27315 -129.37669 -142.29159 -347.8073 0 306400 -347.80742 -347.80742 -10.772904 -12.423796 -9.6677383 -10.227177 -347.80742 0 306500 -347.80742 -347.80742 0.38764086 0.67310769 -0.74472296 1.2345378 -347.80742 0 306600 -347.80742 -347.80742 0.69065305 -0.1261102 0.64602936 1.55204 -347.80742 0 306700 -347.80742 -347.80742 0.10931526 0.20464974 0.15416817 -0.030872132 -347.80742 0 306800 -347.80742 -347.80742 -0.037413025 0.068789035 -0.061822187 -0.11920592 -347.80742 0 306900 -347.80742 -347.80742 0.049530462 -0.03489036 -0.0022410215 0.18572277 -347.80742 0 307000 -347.80742 -347.80742 0.0012416124 0.0060441204 0.0057219266 -0.0080412097 -347.80742 0 307026 -347.80742 -347.80742 0.0017739729 0.0032842752 0.00519705 -0.0031594065 -347.80742 0 Loop time of 4.21849 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.806621794 -347.807423139 -347.807423139 Force two-norm initial, final = 0.555062 1.38418e-05 Force max component initial, final = 0.439614 6.36475e-06 Final line search alpha, max atom move = 1 6.36475e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8349 | 3.8349 | 3.8349 | 0.0 | 90.91 Neigh | 0.13525 | 0.13525 | 0.13525 | 0.0 | 3.21 Comm | 0.069437 | 0.069437 | 0.069437 | 0.0 | 1.65 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.03 Other | | 0.1772 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 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 : 307026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307026 -347.87362 -347.87362 -113.04193 300.20273 -172.3939 -466.93462 -347.87362 0 307100 -347.87498 -347.87498 -3.9197812 -4.9642415 -12.827553 6.0324508 -347.87498 0 307200 -347.87499 -347.87499 -1.0555219 -3.4474778 0.31840787 -0.037495773 -347.87499 0 307300 -347.87499 -347.87499 0.4468424 1.4758713 -0.97130193 0.83595785 -347.87499 0 307400 -347.87499 -347.87499 0.14286843 0.14786442 0.10929305 0.17144783 -347.87499 0 307500 -347.87499 -347.87499 0.043427475 0.064158196 0.055205686 0.010918543 -347.87499 0 307600 -347.87499 -347.87499 0.019260545 0.036917771 0.0074075269 0.013456336 -347.87499 0 307700 -347.87499 -347.87499 0.036995363 0.044341198 0.050049952 0.01659494 -347.87499 0 307800 -347.87499 -347.87499 0.0084745729 0.010581268 0.016665088 -0.0018226368 -347.87499 0 307900 -347.87499 -347.87499 0.0033857489 0.0023643685 0.01511748 -0.0073246018 -347.87499 0 308000 -347.87499 -347.87499 0.0035750803 0.0029895288 -0.0084932952 0.016229007 -347.87499 0 308100 -347.87499 -347.87499 0.011563008 0.0048575254 0.01813321 0.011698287 -347.87499 0 308200 -347.87499 -347.87499 1.2509384e-07 -5.6333057e-06 5.3099864e-06 6.9860083e-07 -347.87499 0 308300 -347.87499 -347.87499 -5.7085726e-10 8.0788561e-09 -4.3782903e-09 -5.4131375e-09 -347.87499 0 308382 -347.87499 -347.87499 -7.7518072e-09 -9.1573971e-09 -5.7668641e-09 -8.3311603e-09 -347.87499 0 Loop time of 7.54993 on 1 procs for 1356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.873619097 -347.874992596 -347.874992596 Force two-norm initial, final = 0.730485 1.71604e-11 Force max component initial, final = 0.571804 1.12106e-11 Final line search alpha, max atom move = 1 1.12106e-11 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0071 | 7.0071 | 7.0071 | 0.0 | 92.81 Neigh | 0.098193 | 0.098193 | 0.098193 | 0.0 | 1.30 Comm | 0.11757 | 0.11757 | 0.11757 | 0.0 | 1.56 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.01 Modify | 0.0025716 | 0.0025716 | 0.0025716 | 0.0 | 0.03 Other | | 0.324 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 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 : 308382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308382 -347.9524 -347.9524 -129.42242 366.91188 -213.97051 -541.20863 -347.9524 0 308400 -347.95397 -347.95397 -108.56833 -131.07201 -134.1926 -60.44038 -347.95397 0 308500 -347.95428 -347.95428 -3.4778599 -11.938948 13.328813 -11.823444 -347.95428 0 308600 -347.95429 -347.95429 -1.1309455 1.4958423 -2.7483446 -2.1403343 -347.95429 0 308700 -347.95429 -347.95429 -0.44094044 -0.45576257 -0.25751187 -0.60954689 -347.95429 0 308800 -347.95429 -347.95429 0.099187283 0.061279336 0.26759506 -0.031312545 -347.95429 0 308900 -347.95429 -347.95429 0.013551813 0.01167602 0.032581127 -0.0036017074 -347.95429 0 309000 -347.95429 -347.95429 -6.008016e-05 -0.00024582096 -0.00059001243 0.00065559291 -347.95429 0 309100 -347.95429 -347.95429 2.3621022e-06 -0.00011311236 0.00016876808 -4.8569412e-05 -347.95429 0 309200 -347.95429 -347.95429 -2.2767849e-08 -2.3068441e-08 -2.4469627e-08 -2.076548e-08 -347.95429 0 309300 -347.95429 -347.95429 -7.4551068e-09 -2.1405066e-08 -1.4113525e-09 4.5109777e-10 -347.95429 0 309314 -347.95429 -347.95429 -1.954093e-09 1.0473093e-09 -2.3110815e-09 -4.5985069e-09 -347.95429 0 Loop time of 5.26382 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.952399193 -347.954288934 -347.954288934 Force two-norm initial, final = 0.863849 7.43142e-12 Force max component initial, final = 0.662673 5.6311e-12 Final line search alpha, max atom move = 1 5.6311e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8211 | 4.8211 | 4.8211 | 0.0 | 91.59 Neigh | 0.1325 | 0.1325 | 0.1325 | 0.0 | 2.52 Comm | 0.084964 | 0.084964 | 0.084964 | 0.0 | 1.61 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.01 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.03 Other | | 0.2231 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 309314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309314 -348.03678 -348.03678 -137.43957 412.72565 -251.89533 -573.14904 -348.03678 0 309400 -348.03893 -348.03893 15.224706 -9.1154716 41.442285 13.347303 -348.03893 0 309500 -348.03895 -348.03895 -0.08048064 -0.23851434 0.39791482 -0.40084241 -348.03895 0 309600 -348.03895 -348.03895 -0.13318183 0.040978503 -0.57748035 0.13695636 -348.03895 0 309700 -348.03895 -348.03895 -0.10846531 -0.2762345 0.017820606 -0.066982019 -348.03895 0 309800 -348.03895 -348.03895 0.036070058 0.021032595 0.0040009505 0.083176629 -348.03895 0 309900 -348.03895 -348.03895 0.015449847 0.0086280412 0.017900759 0.01982074 -348.03895 0 310000 -348.03895 -348.03895 -0.0062679147 -0.0061867563 -0.0057463786 -0.0068706093 -348.03895 0 310100 -348.03895 -348.03895 0.0011857536 0.0012144001 0.0020745256 0.00026833527 -348.03895 0 310200 -348.03895 -348.03895 5.1184757e-05 -0.00017964945 0.00016107722 0.00017212651 -348.03895 0 310276 -348.03895 -348.03895 -0.00036269556 -0.00057592963 -0.00022869466 -0.0002834624 -348.03895 0 Loop time of 5.39267 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.036776746 -348.038948908 -348.038948908 Force two-norm initial, final = 0.940349 8.35771e-07 Force max component initial, final = 0.701678 7.04775e-07 Final line search alpha, max atom move = 1 7.04775e-07 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9785 | 4.9785 | 4.9785 | 0.0 | 92.32 Neigh | 0.097414 | 0.097414 | 0.097414 | 0.0 | 1.81 Comm | 0.085018 | 0.085018 | 0.085018 | 0.0 | 1.58 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.01 Modify | 0.0018389 | 0.0018389 | 0.0018389 | 0.0 | 0.03 Other | | 0.2295 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 310276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310276 -348.11861 -348.11861 -131.81565 436.35916 -281.67706 -550.12904 -348.11861 0 310300 -348.1205 -348.1205 28.19507 125.71035 -42.777619 1.6524778 -348.1205 0 310400 -348.12067 -348.12067 -7.5520436 -7.0982655 -5.1569538 -10.400911 -348.12067 0 310500 -348.12068 -348.12068 -0.47274519 -2.0841054 -0.41678637 1.0826562 -348.12068 0 310600 -348.12068 -348.12068 -0.42482909 -0.42905836 -0.45395838 -0.39147054 -348.12068 0 310700 -348.12068 -348.12068 0.10902658 -0.041031819 0.12854474 0.23956681 -348.12068 0 310800 -348.12068 -348.12068 -0.038931362 -0.062722406 -0.0091764706 -0.04489521 -348.12068 0 310900 -348.12068 -348.12068 0.031731232 0.042012988 0.043662375 0.0095183341 -348.12068 0 310960 -348.12068 -348.12068 -0.0011350695 -0.029982764 -0.0015261602 0.028103715 -348.12068 0 Loop time of 3.95814 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.118613932 -348.120678871 -348.120678871 Force two-norm initial, final = 0.946757 5.09825e-05 Force max component initial, final = 0.673392 3.66839e-05 Final line search alpha, max atom move = 1 3.66839e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5506 | 3.5506 | 3.5506 | 0.0 | 89.71 Neigh | 0.17465 | 0.17465 | 0.17465 | 0.0 | 4.41 Comm | 0.067387 | 0.067387 | 0.067387 | 0.0 | 1.70 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.03 Other | | 0.1638 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310960 -348.18804 -348.18804 -110.67499 432.00171 -301.38141 -462.64527 -348.18804 0 311000 -348.18949 -348.18949 -12.721674 -5.0536842 -24.368275 -8.743062 -348.18949 0 311100 -348.18957 -348.18957 10.264902 12.430516 12.357503 6.0066878 -348.18957 0 311200 -348.18957 -348.18957 -0.60285682 -0.48937276 0.10275892 -1.4219566 -348.18957 0 311300 -348.18957 -348.18957 0.49917015 0.72796294 0.48575226 0.28379525 -348.18957 0 311400 -348.18957 -348.18957 -0.34567329 -0.50271395 0.065921206 -0.60022712 -348.18957 0 311500 -348.18957 -348.18957 -0.017232686 -0.016549957 -0.024917394 -0.010230708 -348.18957 0 311547 -348.18957 -348.18957 5.9695846e-05 0.0034725008 0.002072618 -0.0053660313 -348.18957 0 Loop time of 3.3826 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.188040369 -348.189574612 -348.189574612 Force two-norm initial, final = 0.874115 9.9093e-06 Force max component initial, final = 0.566225 6.56807e-06 Final line search alpha, max atom move = 1 6.56807e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0475 | 3.0475 | 3.0475 | 0.0 | 90.09 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 4.02 Comm | 0.057196 | 0.057196 | 0.057196 | 0.0 | 1.69 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.03 Other | | 0.1406 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 311547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311547 -348.23419 -348.23419 -72.032719 397.92049 -307.49737 -306.52128 -348.23419 0 311600 -348.23492 -348.23492 2.5653665 2.072151 -7.8387413 13.46269 -348.23492 0 311700 -348.23494 -348.23494 -0.79620569 -0.81322529 -0.66358234 -0.91180944 -348.23494 0 311800 -348.23495 -348.23495 -0.20935007 -0.35069184 -0.049460178 -0.2278982 -348.23495 0 311900 -348.23495 -348.23495 0.085474964 0.15956173 0.091604619 0.005258545 -348.23495 0 312000 -348.23495 -348.23495 0.0082391131 0.017468274 0.0086845821 -0.0014355166 -348.23495 0 312100 -348.23495 -348.23495 0.0010032509 0.0022152719 0.0014611554 -0.00066667469 -348.23495 0 312200 -348.23495 -348.23495 -0.00015262859 -8.7717157e-05 -0.00019495071 -0.00017521791 -348.23495 0 312233 -348.23495 -348.23495 -7.4062182e-05 5.3188468e-06 -4.6702916e-05 -0.00018080248 -348.23495 0 Loop time of 3.85379 on 1 procs for 686 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.23418735 -348.234945182 -348.234945182 Force two-norm initial, final = 0.729428 2.32436e-07 Force max component initial, final = 0.486951 2.21271e-07 Final line search alpha, max atom move = 1 2.21271e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5518 | 3.5518 | 3.5518 | 0.0 | 92.16 Neigh | 0.075388 | 0.075388 | 0.075388 | 0.0 | 1.96 Comm | 0.061139 | 0.061139 | 0.061139 | 0.0 | 1.59 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013099 | 0.0013099 | 0.0013099 | 0.0 | 0.03 Other | | 0.1638 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312233 -348.24683 -348.24683 -19.218109 328.22853 -298.62902 -87.253837 -348.24683 0 312300 -348.247 -348.247 -0.29652332 5.7386215 5.2785511 -11.906743 -348.247 0 312400 -348.24701 -348.24701 0.16638044 0.027383138 0.22936287 0.2423953 -348.24701 0 312500 -348.24701 -348.24701 -0.01131092 0.026702017 -0.1209019 0.060267121 -348.24701 0 312589 -348.24701 -348.24701 0.0023723949 0.0048130772 0.0067630649 -0.0044589572 -348.24701 0 Loop time of 2.00999 on 1 procs for 356 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.246833052 -348.247007192 -348.247007192 Force two-norm initial, final = 0.554848 1.4309e-05 Force max component initial, final = 0.401636 8.2773e-06 Final line search alpha, max atom move = 1 8.2773e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 91.77 Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 2.36 Comm | 0.032336 | 0.032336 | 0.032336 | 0.0 | 1.61 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.03 Other | | 0.08489 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 312589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312589 -348.21883 -348.21883 47.510937 230.23257 -274.83926 187.1395 -348.21883 0 312600 -348.21908 -348.21908 6.7937476 6.415133 8.3762435 5.5898664 -348.21908 0 312700 -348.21914 -348.21914 2.6230651 -0.98001743 -1.4634153 10.312628 -348.21914 0 312800 -348.21914 -348.21914 0.027956052 0.7340103 -1.6237254 0.97358324 -348.21914 0 312900 -348.21914 -348.21914 -0.057065278 -0.26389098 0.43095182 -0.33825668 -348.21914 0 313000 -348.21914 -348.21914 0.090034275 0.26448965 0.017208416 -0.011595237 -348.21914 0 313100 -348.21914 -348.21914 -0.020591726 -0.061730386 -0.015917651 0.015872859 -348.21914 0 313200 -348.21914 -348.21914 0.015396192 0.009401159 0.012986353 0.023801064 -348.21914 0 313300 -348.21914 -348.21914 -0.00089384299 -0.00086864922 -0.00085176845 -0.0009611113 -348.21914 0 313400 -348.21914 -348.21914 7.5283353e-09 -1.0367781e-08 8.1821239e-09 2.4770663e-08 -348.21914 0 313433 -348.21914 -348.21914 -4.8288016e-09 -2.303639e-09 -8.1202679e-09 -4.0624978e-09 -348.21914 0 Loop time of 4.68587 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.218825188 -348.219139791 -348.219139791 Force two-norm initial, final = 0.500324 1.32046e-11 Force max component initial, final = 0.3363 9.93856e-12 Final line search alpha, max atom move = 1 9.93856e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.37 | 4.37 | 4.37 | 0.0 | 93.26 Neigh | 0.041167 | 0.041167 | 0.041167 | 0.0 | 0.88 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 1.55 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.01 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.03 Other | | 0.2003 | | | 4.28 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: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 313433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313433 -348.14816 -348.14816 117.82883 112.80297 -238.61743 479.30095 -348.14816 0 313500 -348.14962 -348.14962 27.723871 6.1716612 29.156834 47.843119 -348.14962 0 313600 -348.14965 -348.14965 0.47575493 0.34182212 0.3368864 0.74855628 -348.14965 0 313700 -348.14965 -348.14965 -0.070892934 0.4868 -1.7694146 1.0699358 -348.14965 0 313800 -348.14965 -348.14965 0.053358059 0.033657964 0.2135028 -0.087086582 -348.14965 0 313900 -348.14965 -348.14965 0.022145755 0.0038563566 -0.013797367 0.076378275 -348.14965 0 313913 -348.14965 -348.14965 -0.052807279 -0.073841767 -0.065160576 -0.019419494 -348.14965 0 Loop time of 2.75251 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.148155114 -348.149654645 -348.149654645 Force two-norm initial, final = 0.692203 0.000123892 Force max component initial, final = 0.586512 9.03657e-05 Final line search alpha, max atom move = 1 9.03657e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4902 | 2.4902 | 2.4902 | 0.0 | 90.47 Neigh | 0.10064 | 0.10064 | 0.10064 | 0.0 | 3.66 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 1.68 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.03 Other | | 0.1144 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 313913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313913 -348.03888 -348.03888 182.20234 -13.583885 -195.32632 755.51723 -348.03888 0 314000 -348.04239 -348.04239 1.7209087 1.3951901 -1.8342344 5.6017704 -348.04239 0 314100 -348.0424 -348.0424 -2.433935 -2.1341574 -2.9238536 -2.243794 -348.0424 0 314200 -348.0424 -348.0424 -1.9078059 -1.7668932 -4.3011325 0.34460822 -348.0424 0 314300 -348.0424 -348.0424 -0.059896046 0.54008158 0.53839524 -1.258165 -348.0424 0 314400 -348.0424 -348.0424 0.51792001 0.72230569 0.48627686 0.34517749 -348.0424 0 314500 -348.0424 -348.0424 -0.13999903 -0.1371983 -0.078453976 -0.20434482 -348.0424 0 314600 -348.0424 -348.0424 -0.023200331 0.016089434 0.034974175 -0.1206646 -348.0424 0 314700 -348.0424 -348.0424 0.38498301 0.35020733 0.52350112 0.28124059 -348.0424 0 314800 -348.0424 -348.0424 0.080562345 0.070947214 0.023192479 0.14754734 -348.0424 0 314900 -348.0424 -348.0424 0.011981981 -0.043215422 -0.010110038 0.089271403 -348.0424 0 314929 -348.0424 -348.0424 -0.012717619 0.036447921 0.0038994312 -0.078500209 -348.0424 0 Loop time of 5.69304 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 = -348.038875167 -348.042403047 -348.042403047 Force two-norm initial, final = 0.993493 0.000108619 Force max component initial, final = 0.924624 9.60564e-05 Final line search alpha, max atom move = 1 9.60564e-05 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2578 | 5.2578 | 5.2578 | 0.0 | 92.35 Neigh | 0.10101 | 0.10101 | 0.10101 | 0.0 | 1.77 Comm | 0.089968 | 0.089968 | 0.089968 | 0.0 | 1.58 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.01 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.03 Other | | 0.242 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 314929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314929 -347.89994 -347.89994 234.43737 -129.81959 -150.38746 983.51916 -347.89994 0 315000 -347.90558 -347.90558 -27.794081 -37.332426 0.55185837 -46.601677 -347.90558 0 315100 -347.90571 -347.90571 -0.29087705 -2.5143809 0.42746811 1.2142817 -347.90571 0 315200 -347.90571 -347.90571 0.22323563 -0.64803864 0.67271288 0.64503264 -347.90571 0 315300 -347.90571 -347.90571 0.58772023 0.85263675 1.4542292 -0.5437053 -347.90571 0 315400 -347.90571 -347.90571 0.22547181 -0.068816006 -0.091269232 0.83650066 -347.90571 0 315500 -347.90571 -347.90571 -0.091446183 -0.2019951 -0.11239063 0.04004718 -347.90571 0 315600 -347.90571 -347.90571 0.0092757435 0.074498547 -0.016074613 -0.030596704 -347.90571 0 315700 -347.90571 -347.90571 0.00017315947 0.00035617317 0.00035250878 -0.00018920353 -347.90571 0 315800 -347.90571 -347.90571 7.836797e-06 -6.1456264e-05 -6.1117734e-05 0.00014608439 -347.90571 0 315900 -347.90571 -347.90571 -5.8332595e-09 8.1767045e-09 2.4701152e-08 -5.0377635e-08 -347.90571 0 316000 -347.90571 -347.90571 -1.1369693e-08 -1.6230536e-08 2.5868304e-08 -4.3746847e-08 -347.90571 0 316100 -347.90571 -347.90571 1.3435313e-08 6.3071162e-09 1.8537199e-08 1.5461622e-08 -347.90571 0 316110 -347.90571 -347.90571 3.4500414e-08 3.8797389e-08 2.0260224e-08 4.444363e-08 -347.90571 0 Loop time of 6.63152 on 1 procs for 1181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.899936933 -347.905706815 -347.905706815 Force two-norm initial, final = 1.27785 7.67905e-11 Force max component initial, final = 1.20389 5.43914e-11 Final line search alpha, max atom move = 1 5.43914e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1172 | 6.1172 | 6.1172 | 0.0 | 92.24 Neigh | 0.12575 | 0.12575 | 0.12575 | 0.0 | 1.90 Comm | 0.10499 | 0.10499 | 0.10499 | 0.0 | 1.58 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.01 Modify | 0.002224 | 0.002224 | 0.002224 | 0.0 | 0.03 Other | | 0.2809 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 316110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316110 -347.74268 -347.74268 270.06844 -225.38944 -108.68322 1144.278 -347.74268 0 316200 -347.7501 -347.7501 79.955793 93.0252 160.96454 -14.122359 -347.7501 0 316300 -347.75021 -347.75021 -1.4814792 -0.83698461 -2.0985216 -1.5089315 -347.75021 0 316400 -347.75021 -347.75021 -0.7052916 -1.1598391 -0.023670937 -0.93236481 -347.75021 0 316500 -347.75021 -347.75021 1.6970477 2.0574678 1.2028964 1.8307788 -347.75021 0 316600 -347.75021 -347.75021 0.098852476 0.22291922 0.0025990098 0.071039201 -347.75021 0 316700 -347.75021 -347.75021 0.036234232 0.0022937251 -0.050580245 0.15698922 -347.75021 0 316800 -347.75021 -347.75021 0.047145075 -0.0016836103 0.0074278686 0.13569097 -347.75021 0 316900 -347.75021 -347.75021 -0.023935183 -0.096420848 -0.039262729 0.063878027 -347.75021 0 317000 -347.75021 -347.75021 0.00045256352 0.00033916432 0.0030269275 -0.0020084013 -347.75021 0 317100 -347.75021 -347.75021 -0.00016135016 -0.00023283542 0.0011276325 -0.0013788476 -347.75021 0 317200 -347.75021 -347.75021 -1.8687956e-07 -4.1343166e-08 -1.4960837e-07 -3.6968715e-07 -347.75021 0 317295 -347.75021 -347.75021 -1.6087214e-09 3.8630312e-09 3.9230874e-09 -1.2612283e-08 -347.75021 0 Loop time of 6.64835 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.742676438 -347.750212467 -347.750212467 Force two-norm initial, final = 1.49048 2.67126e-11 Force max component initial, final = 1.40101 1.54391e-11 Final line search alpha, max atom move = 1 1.54391e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1348 | 6.1348 | 6.1348 | 0.0 | 92.28 Neigh | 0.12283 | 0.12283 | 0.12283 | 0.0 | 1.85 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 1.59 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.01 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.03 Other | | 0.2826 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 317295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317295 -347.57834 -347.57834 287.93197 -292.15849 -72.306376 1228.2608 -347.57834 0 317300 -347.584 -347.584 9.9386056 -15.373883 -1.3819257 46.571625 -347.584 0 317400 -347.58671 -347.58671 -16.617785 -20.252486 -25.671476 -3.9293929 -347.58671 0 317500 -347.58676 -347.58676 0.12949608 -0.48374896 0.17598233 0.69625488 -347.58676 0 317600 -347.58676 -347.58676 -1.4932903 -2.4030289 -2.7182106 0.6413684 -347.58676 0 317700 -347.58676 -347.58676 -0.11956511 -0.15381024 -0.32075388 0.11586878 -347.58676 0 317800 -347.58676 -347.58676 -0.039407985 -0.048156681 -0.019941822 -0.050125451 -347.58676 0 317834 -347.58676 -347.58676 0.025535236 0.025975111 0.025637875 0.024992723 -347.58676 0 Loop time of 3.12681 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.5783411 -347.58675752 -347.58675752 Force two-norm initial, final = 1.60759 6.14953e-05 Force max component initial, final = 1.50428 3.18301e-05 Final line search alpha, max atom move = 1 3.18301e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.808 | 2.808 | 2.808 | 0.0 | 89.80 Neigh | 0.13537 | 0.13537 | 0.13537 | 0.0 | 4.33 Comm | 0.053111 | 0.053111 | 0.053111 | 0.0 | 1.70 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.03 Other | | 0.129 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 317834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317834 -347.41659 -347.41659 288.29312 -327.86081 -45.963911 1238.7041 -347.41659 0 317900 -347.42481 -347.42481 5.1406198 62.993698 -85.216527 37.644688 -347.42481 0 318000 -347.42491 -347.42491 2.2191598 1.2574433 3.1946038 2.2054324 -347.42491 0 318100 -347.42491 -347.42491 1.1589693 2.4618511 2.1470389 -1.131982 -347.42491 0 318200 -347.42492 -347.42492 -0.57174637 -0.43131266 -0.035952515 -1.2479739 -347.42492 0 318300 -347.42492 -347.42492 0.40728482 0.22160204 0.39087269 0.60937972 -347.42492 0 318400 -347.42492 -347.42492 0.021317093 0.057673121 -0.093122371 0.099400529 -347.42492 0 318500 -347.42492 -347.42492 -0.033139668 -0.10277907 -0.076927171 0.080287238 -347.42492 0 318600 -347.42492 -347.42492 0.014551438 0.0065605719 0.018332239 0.018761504 -347.42492 0 318632 -347.42492 -347.42492 0.014189467 0.013186421 0.016120973 0.013261007 -347.42492 0 Loop time of 4.54657 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.416594463 -347.424915812 -347.424915812 Force two-norm initial, final = 1.62851 3.88106e-05 Force max component initial, final = 1.51757 1.97555e-05 Final line search alpha, max atom move = 1 1.97555e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1346 | 4.1346 | 4.1346 | 0.0 | 90.94 Neigh | 0.14489 | 0.14489 | 0.14489 | 0.0 | 3.19 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 1.64 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.01 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.03 Other | | 0.1905 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 318632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318632 -347.26484 -347.26484 272.86741 -339.26273 -26.432226 1184.2972 -347.26484 0 318700 -347.27213 -347.27213 6.9317967 -5.473646 -15.861236 42.130272 -347.27213 0 318800 -347.27229 -347.27229 -0.23594391 0.30514038 -1.6319564 0.61898434 -347.27229 0 318900 -347.27229 -347.27229 0.62883312 1.665979 1.4235789 -1.2030585 -347.27229 0 319000 -347.27229 -347.27229 0.30551259 0.49620099 0.26761092 0.15272587 -347.27229 0 319100 -347.2723 -347.2723 1.033764 1.275381 1.9296503 -0.10373917 -347.2723 0 319200 -347.2723 -347.2723 -0.057396349 0.080168664 0.088790765 -0.34114848 -347.2723 0 319300 -347.2723 -347.2723 0.10009037 0.05104101 0.13585306 0.11337705 -347.2723 0 319400 -347.2723 -347.2723 -0.074727889 -0.071153378 -0.053677778 -0.099352512 -347.2723 0 319500 -347.2723 -347.2723 0.018432818 0.010592526 0.01252746 0.032178466 -347.2723 0 319600 -347.2723 -347.2723 9.6323533e-07 2.290461e-05 -3.0854972e-05 1.0840068e-05 -347.2723 0 319700 -347.2723 -347.2723 -1.2225141e-07 -4.7552961e-07 6.0154518e-08 4.8620859e-08 -347.2723 0 319720 -347.2723 -347.2723 -6.3078699e-07 -8.1362441e-07 -4.3503649e-07 -6.4370007e-07 -347.2723 0 Loop time of 6.15422 on 1 procs for 1088 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.264842455 -347.272295113 -347.272295113 Force two-norm initial, final = 1.56392 1.38997e-09 Force max component initial, final = 1.45141 9.97669e-10 Final line search alpha, max atom move = 1 9.97669e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6402 | 5.6402 | 5.6402 | 0.0 | 91.65 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 2.46 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 1.62 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.01 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.03 Other | | 0.2601 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 319720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319720 -347.12846 -347.12846 247.69616 -324.75485 -12.295652 1080.139 -347.12846 0 319800 -347.13446 -347.13446 -12.682559 -5.8863647 -22.599998 -9.5613139 -347.13446 0 319900 -347.13457 -347.13457 -3.7341285 -4.0928558 -1.9180762 -5.1914536 -347.13457 0 320000 -347.13457 -347.13457 -1.9862981 -1.5309246 -1.0605246 -3.3674451 -347.13457 0 320100 -347.13457 -347.13457 -0.30403713 -0.22125779 -0.33589655 -0.35495704 -347.13457 0 320200 -347.13457 -347.13457 0.10071477 0.09356457 -0.17374783 0.38232756 -347.13457 0 320300 -347.13457 -347.13457 -0.029067815 -0.10875725 -0.065151811 0.086705611 -347.13457 0 320400 -347.13457 -347.13457 0.06948864 0.050683697 0.070148796 0.087633426 -347.13457 0 320418 -347.13457 -347.13457 0.0037136717 0.00059497855 0.0018657652 0.0086802715 -347.13457 0 Loop time of 4.09446 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.128462022 -347.134569741 -347.134569741 Force two-norm initial, final = 1.43086 1.73637e-05 Force max component initial, final = 1.32419 1.06404e-05 Final line search alpha, max atom move = 1 1.06404e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6255 | 3.6255 | 3.6255 | 0.0 | 88.55 Neigh | 0.22602 | 0.22602 | 0.22602 | 0.0 | 5.52 Comm | 0.072084 | 0.072084 | 0.072084 | 0.0 | 1.76 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.01 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.03 Other | | 0.1693 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 320418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320418 -347.01117 -347.01117 215.00168 -291.09758 -4.2732197 940.37583 -347.01117 0 320500 -347.01566 -347.01566 -9.2205222 -5.2192621 -11.915531 -10.526773 -347.01566 0 320600 -347.01574 -347.01574 -0.67277758 -1.3851508 -1.384274 0.75109209 -347.01574 0 320700 -347.01574 -347.01574 0.040561721 -0.33590576 0.76050823 -0.3029173 -347.01574 0 320800 -347.01574 -347.01574 -0.26806685 -0.366326 -0.11565494 -0.32221961 -347.01574 0 320900 -347.01574 -347.01574 -0.044592252 0.02933735 -0.018549375 -0.14456473 -347.01574 0 321000 -347.01574 -347.01574 0.00011256463 0.010849914 0.0071050147 -0.017617235 -347.01574 0 321100 -347.01574 -347.01574 -0.0026251841 -0.003736015 -0.0041056625 -3.3874804e-05 -347.01574 0 321177 -347.01574 -347.01574 1.3231696e-07 1.7198258e-07 6.2919007e-07 -4.0422178e-07 -347.01574 0 Loop time of 4.35813 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.011166659 -347.015741493 -347.015741493 Force two-norm initial, final = 1.24817 6.53225e-09 Force max component initial, final = 1.15321 1.42146e-09 Final line search alpha, max atom move = 1 1.42146e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9341 | 3.9341 | 3.9341 | 0.0 | 90.27 Neigh | 0.16736 | 0.16736 | 0.16736 | 0.0 | 3.84 Comm | 0.073314 | 0.073314 | 0.073314 | 0.0 | 1.68 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.03 Other | | 0.1816 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 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 : 321177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321177 -346.9154 -346.9154 176.27669 -246.21678 1.2001534 773.8467 -346.9154 0 321200 -346.9181 -346.9181 -79.965331 -138.10494 -11.385638 -90.405413 -346.9181 0 321300 -346.91848 -346.91848 -1.9121461 -12.130814 -2.1047639 8.49914 -346.91848 0 321400 -346.91848 -346.91848 3.697676 2.200267 4.0927566 4.8000046 -346.91848 0 321500 -346.91849 -346.91849 1.3257318 2.1375468 1.1697978 0.66985079 -346.91849 0 321600 -346.91849 -346.91849 0.26192267 -1.4533713 1.0594312 1.1797082 -346.91849 0 321700 -346.91849 -346.91849 -0.0075196451 0.018437276 -0.062947699 0.021951488 -346.91849 0 321800 -346.91849 -346.91849 -0.012370801 -0.043197477 -0.022530134 0.028615209 -346.91849 0 321900 -346.91849 -346.91849 -0.00045395122 0.00077129211 0.004069351 -0.0062024968 -346.91849 0 322000 -346.91849 -346.91849 -1.0297274e-05 -1.0934107e-05 -9.5832444e-06 -1.0374469e-05 -346.91849 0 322100 -346.91849 -346.91849 -9.5831335e-09 -1.8781372e-08 -1.9136973e-08 9.1689449e-09 -346.91849 0 322163 -346.91849 -346.91849 -2.3396903e-11 -1.0274514e-09 -1.5647919e-09 2.5220526e-09 -346.91849 0 Loop time of 5.65523 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.915404562 -346.918486471 -346.918486471 Force two-norm initial, final = 1.0293 5.0343e-12 Force max component initial, final = 0.949248 3.09352e-12 Final line search alpha, max atom move = 1 3.09352e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1138 | 5.1138 | 5.1138 | 0.0 | 90.43 Neigh | 0.20798 | 0.20798 | 0.20798 | 0.0 | 3.68 Comm | 0.095123 | 0.095123 | 0.095123 | 0.0 | 1.68 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.01 Modify | 0.0018716 | 0.0018716 | 0.0018716 | 0.0 | 0.03 Other | | 0.2361 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 322163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322163 -346.84275 -346.84275 134.4164 -189.11229 2.7277637 589.63372 -346.84275 0 322200 -346.84445 -346.84445 0.76135728 -12.928065 14.582895 0.62924158 -346.84445 0 322300 -346.84454 -346.84454 -0.99211284 -1.552125 0.40991404 -1.8341275 -346.84454 0 322400 -346.84455 -346.84455 0.32203332 1.1203421 -0.81014423 0.65590212 -346.84455 0 322500 -346.84455 -346.84455 0.32112866 1.9827561 -0.49764192 -0.5217282 -346.84455 0 322600 -346.84455 -346.84455 -0.01094036 -0.072401729 0.040449567 -0.00086891607 -346.84455 0 322700 -346.84455 -346.84455 -0.0098398905 -0.00062843679 0.020730659 -0.049621894 -346.84455 0 322800 -346.84455 -346.84455 0.010601833 0.0038086156 0.0066091689 0.021387715 -346.84455 0 322900 -346.84455 -346.84455 -6.8098882e-06 0.00050781842 0.00082186962 -0.0013501177 -346.84455 0 322913 -346.84455 -346.84455 -1.185407e-05 0.00030163884 -0.00028268757 -5.4513484e-05 -346.84455 0 Loop time of 4.2693 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.842753894 -346.844545772 -346.844545772 Force two-norm initial, final = 0.784814 5.96124e-07 Force max component initial, final = 0.723447 3.70192e-07 Final line search alpha, max atom move = 1 3.70192e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8878 | 3.8878 | 3.8878 | 0.0 | 91.06 Neigh | 0.13037 | 0.13037 | 0.13037 | 0.0 | 3.05 Comm | 0.070167 | 0.070167 | 0.070167 | 0.0 | 1.64 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.01 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.03 Other | | 0.1792 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 322913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322913 -346.79416 -346.79416 90.691793 -126.57798 2.0806389 396.57272 -346.79416 0 323000 -346.79497 -346.79497 -0.90784421 -0.64701001 -0.17533659 -1.901186 -346.79497 0 323100 -346.79498 -346.79498 -1.7406506 1.2154881 -1.6762384 -4.7612015 -346.79498 0 323200 -346.79498 -346.79498 -1.3195753 0.14300249 -1.3652089 -2.7365196 -346.79498 0 323300 -346.79498 -346.79498 4.8902346e-05 0.028663492 -0.13332283 0.10480605 -346.79498 0 323399 -346.79498 -346.79498 -0.04134444 -0.057224686 -0.023262314 -0.04354632 -346.79498 0 Loop time of 2.79435 on 1 procs for 486 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.794161343 -346.794978816 -346.794978816 Force two-norm initial, final = 0.527651 0.000101902 Force max component initial, final = 0.486659 7.02365e-05 Final line search alpha, max atom move = 1 7.02365e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5233 | 2.5233 | 2.5233 | 0.0 | 90.30 Neigh | 0.10662 | 0.10662 | 0.10662 | 0.0 | 3.82 Comm | 0.046913 | 0.046913 | 0.046913 | 0.0 | 1.68 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.03 Other | | 0.1164 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 323399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323399 -346.77016 -346.77016 43.370121 -64.976249 0.50996959 194.57664 -346.77016 0 323400 -346.77018 -346.77018 -30.113242 -36.748139 -19.962569 -33.629016 -346.77018 0 323500 -346.77037 -346.77037 -0.48848314 -0.29426893 -1.4635311 0.29235062 -346.77037 0 323600 -346.77037 -346.77037 -0.91646074 0.012446136 -1.0113516 -1.7504767 -346.77037 0 323700 -346.77037 -346.77037 0.10186008 0.07058518 0.13055935 0.1044357 -346.77037 0 323800 -346.77037 -346.77037 0.00085817552 0.032218362 0.0009756249 -0.030619461 -346.77037 0 323893 -346.77037 -346.77037 0.00016620436 0.00015966665 9.0175469e-05 0.00024877096 -346.77037 0 Loop time of 2.76299 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.770160789 -346.770372928 -346.770372928 Force two-norm initial, final = 0.260567 3.81067e-07 Force max component initial, final = 0.238806 3.05316e-07 Final line search alpha, max atom move = 1 3.05316e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5536 | 2.5536 | 2.5536 | 0.0 | 92.42 Neigh | 0.046871 | 0.046871 | 0.046871 | 0.0 | 1.70 Comm | 0.043555 | 0.043555 | 0.043555 | 0.0 | 1.58 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.03 Other | | 0.1178 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 323893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323893 -346.77095 -346.77095 -0.576309 1.9150108 0.33029869 -3.9742365 -346.77095 0 323900 -346.77097 -346.77097 8.9142333 12.17945 8.8412176 5.722032 -346.77097 0 324000 -346.77097 -346.77097 0.075461235 -1.7610164 0.44371066 1.5436895 -346.77097 0 324100 -346.77097 -346.77097 -1.6772897 -2.1212392 -1.3944912 -1.5161386 -346.77097 0 324200 -346.77097 -346.77097 0.015219879 0.032120824 0.0061906303 0.0073481832 -346.77097 0 324227 -346.77097 -346.77097 0.0014990441 -0.0083369382 0.013116573 -0.00028250217 -346.77097 0 Loop time of 1.84597 on 1 procs for 334 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.770953813 -346.770970265 -346.770970265 Force two-norm initial, final = 0.0193329 3.16889e-05 Force max component initial, final = 0.00701876 1.60991e-05 Final line search alpha, max atom move = 1 1.60991e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7279 | 1.7279 | 1.7279 | 0.0 | 93.60 Neigh | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 0.51 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 1.52 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.03 Other | | 0.07983 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 324227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324227 -346.79652 -346.79652 -46.431921 64.902393 -1.5020614 -202.6961 -346.79652 0 324300 -346.79674 -346.79674 2.6853137 3.8191465 0.78400514 3.4527896 -346.79674 0 324400 -346.79675 -346.79675 0.95283721 -2.1192472 1.6561881 3.3215707 -346.79675 0 324500 -346.79675 -346.79675 0.12538907 0.45032572 -0.51326909 0.43911058 -346.79675 0 324600 -346.79675 -346.79675 -0.033242067 -0.051472139 -0.064898785 0.016644725 -346.79675 0 324700 -346.79675 -346.79675 0.049220062 0.075697534 -0.022785347 0.094747998 -346.79675 0 324800 -346.79675 -346.79675 -0.00011748716 -0.00086885739 0.00015365385 0.00036274207 -346.79675 0 324900 -346.79675 -346.79675 -2.5803661e-05 2.578594e-05 -6.3057769e-05 -4.0139153e-05 -346.79675 0 325000 -346.79675 -346.79675 2.0994727e-08 -1.257079e-09 5.1176848e-09 5.9123575e-08 -346.79675 0 325022 -346.79675 -346.79675 -1.3275624e-07 -2.0251206e-07 -1.4744792e-07 -4.8308741e-08 -346.79675 0 Loop time of 4.43901 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.796519901 -346.796749522 -346.796749522 Force two-norm initial, final = 0.270126 3.14793e-10 Force max component initial, final = 0.248786 2.48537e-10 Final line search alpha, max atom move = 1 2.48537e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1118 | 4.1118 | 4.1118 | 0.0 | 92.63 Neigh | 0.065911 | 0.065911 | 0.065911 | 0.0 | 1.48 Comm | 0.069555 | 0.069555 | 0.069555 | 0.0 | 1.57 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.01 Modify | 0.0015094 | 0.0015094 | 0.0015094 | 0.0 | 0.03 Other | | 0.1899 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 325022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325022 -346.84659 -346.84659 -89.36343 126.98322 -2.9532242 -392.12028 -346.84659 0 325100 -346.84741 -346.84741 -11.85217 -6.383489 -11.473746 -17.699273 -346.84741 0 325200 -346.84742 -346.84742 0.33966167 -0.26176781 0.57561965 0.70513318 -346.84742 0 325300 -346.84742 -346.84742 0.60862492 1.3886885 0.55709964 -0.11991342 -346.84742 0 325400 -346.84742 -346.84742 0.41369563 -0.058403819 0.29720103 1.0022897 -346.84742 0 325500 -346.84742 -346.84742 -0.11338467 0.016304321 -0.22490488 -0.13155344 -346.84742 0 325600 -346.84742 -346.84742 -0.0014558041 -0.020498046 0.0057821825 0.010348451 -346.84742 0 325700 -346.84742 -346.84742 0.00050464797 -0.00044394115 -0.00063126565 0.0025891507 -346.84742 0 325800 -346.84742 -346.84742 2.4554866e-05 -9.9574394e-06 4.7033676e-05 3.6588362e-05 -346.84742 0 325900 -346.84742 -346.84742 1.2490758e-09 3.0737935e-09 -2.5251767e-09 3.1986107e-09 -346.84742 0 325901 -346.84742 -346.84742 -4.3034569e-10 -7.027584e-09 7.8340371e-09 -2.0974901e-09 -346.84742 0 Loop time of 4.9246 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.846588353 -346.847419588 -346.847419588 Force two-norm initial, final = 0.522422 1.5793e-11 Force max component initial, final = 0.481252 9.61387e-12 Final line search alpha, max atom move = 1 9.61387e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5416 | 4.5416 | 4.5416 | 0.0 | 92.22 Neigh | 0.093581 | 0.093581 | 0.093581 | 0.0 | 1.90 Comm | 0.07772 | 0.07772 | 0.07772 | 0.0 | 1.58 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Modify | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.03 Other | | 0.2097 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 325901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325901 -346.92062 -346.92062 -131.06803 183.32229 -3.0043468 -573.52203 -346.92062 0 326000 -346.92237 -346.92237 2.6080945 0.027830932 17.767341 -9.9708886 -346.92237 0 326100 -346.9224 -346.9224 -0.7016134 -1.1133819 3.5104903 -4.5019486 -346.9224 0 326200 -346.9224 -346.9224 0.84792036 1.9880477 -0.086269917 0.64198325 -346.9224 0 326300 -346.9224 -346.9224 -0.1517352 0.13801816 -0.29432805 -0.2988957 -346.9224 0 326400 -346.9224 -346.9224 -0.16776059 0.36088895 -0.083292752 -0.78087795 -346.9224 0 326500 -346.9224 -346.9224 -0.011494505 0.066727958 -0.0081658126 -0.093045661 -346.9224 0 326600 -346.9224 -346.9224 -0.012034378 -0.0056725722 0.019385715 -0.049816277 -346.9224 0 326700 -346.9224 -346.9224 2.6541499e-05 2.0140442e-05 3.0027457e-05 2.9456598e-05 -346.9224 0 326800 -346.9224 -346.9224 -3.9499073e-08 -1.8375432e-07 3.3786135e-08 3.1470969e-08 -346.9224 0 326863 -346.9224 -346.9224 -2.5468847e-09 -6.4549156e-10 1.1150732e-09 -8.1102357e-09 -346.9224 0 Loop time of 5.46425 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.920617668 -346.922403068 -346.922403068 Force two-norm initial, final = 0.762989 1.66177e-11 Force max component initial, final = 0.7038 9.95292e-12 Final line search alpha, max atom move = 1 9.95292e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9807 | 4.9807 | 4.9807 | 0.0 | 91.15 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 2.97 Comm | 0.089585 | 0.089585 | 0.089585 | 0.0 | 1.64 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.01 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.03 Other | | 0.2294 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 104 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 : 326863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326863 -347.01758 -347.01758 -168.42632 234.24914 -0.60215771 -738.92595 -347.01758 0 326900 -347.02046 -347.02046 6.0403238 14.680736 -2.9088017 6.3490372 -347.02046 0 327000 -347.0206 -347.0206 0.76233077 2.978016 0.81821369 -1.5092373 -347.0206 0 327100 -347.0206 -347.0206 -2.4530767 -3.4709478 -1.445137 -2.4431451 -347.0206 0 327200 -347.0206 -347.0206 1.7811497 1.74447 2.5044098 1.0945694 -347.0206 0 327300 -347.0206 -347.0206 -0.061551793 -0.2209983 0.038778158 -0.0024352382 -347.0206 0 327400 -347.0206 -347.0206 -0.0018266115 0.009258398 -0.0087392243 -0.0059990081 -347.0206 0 327500 -347.0206 -347.0206 0.0064923277 0.0028730709 0.00059793837 0.016005974 -347.0206 0 327600 -347.0206 -347.0206 9.7114775e-07 -7.4684039e-05 7.6153595e-05 1.4438868e-06 -347.0206 0 327623 -347.0206 -347.0206 3.8386346e-05 3.8321977e-05 3.8890048e-05 3.7947014e-05 -347.0206 0 Loop time of 4.27155 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.017584639 -347.020599168 -347.020599168 Force two-norm initial, final = 0.982433 1.11537e-07 Force max component initial, final = 0.906612 4.77073e-08 Final line search alpha, max atom move = 1 4.77073e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9366 | 3.9366 | 3.9366 | 0.0 | 92.16 Neigh | 0.084066 | 0.084066 | 0.084066 | 0.0 | 1.97 Comm | 0.067595 | 0.067595 | 0.067595 | 0.0 | 1.58 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.01 Modify | 0.0014527 | 0.0014527 | 0.0014527 | 0.0 | 0.03 Other | | 0.1815 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 327623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327623 -347.13585 -347.13585 -202.74194 272.10701 4.4407349 -884.77357 -347.13585 0 327700 -347.14019 -347.14019 -33.400019 -140.42521 36.758041 3.4671123 -347.14019 0 327800 -347.14026 -347.14026 6.5741823 4.9133602 6.1162757 8.6929109 -347.14026 0 327900 -347.14027 -347.14027 0.84198902 0.35093274 1.0130601 1.1619742 -347.14027 0 328000 -347.14027 -347.14027 -0.053478287 0.0091502726 -0.20213278 0.032547643 -347.14027 0 328100 -347.14027 -347.14027 0.011123055 0.79743185 -0.30371176 -0.46035092 -347.14027 0 328200 -347.14027 -347.14027 -0.038654045 -0.066151697 -0.093101117 0.04329068 -347.14027 0 328300 -347.14027 -347.14027 0.006676314 -0.04104708 -0.00093296462 0.062008986 -347.14027 0 328400 -347.14027 -347.14027 0.02773052 0.060431072 -0.035748093 0.058508582 -347.14027 0 328424 -347.14027 -347.14027 0.0051787425 0.0021340992 0.0080463541 0.0053557743 -347.14027 0 Loop time of 4.62188 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.135852726 -347.140269955 -347.140269955 Force two-norm initial, final = 1.17364 1.54779e-05 Force max component initial, final = 1.08531 9.86801e-06 Final line search alpha, max atom move = 1 9.86801e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1533 | 4.1533 | 4.1533 | 0.0 | 89.86 Neigh | 0.19673 | 0.19673 | 0.19673 | 0.0 | 4.26 Comm | 0.078449 | 0.078449 | 0.078449 | 0.0 | 1.70 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.01 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.03 Other | | 0.1916 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 328424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328424 -347.27285 -347.27285 -230.41434 300.61311 12.448216 -1004.3043 -347.27285 0 328500 -347.27855 -347.27855 12.649707 19.469983 6.596326 11.882813 -347.27855 0 328600 -347.27868 -347.27868 -4.5883426 -12.478688 4.8235452 -6.1098854 -347.27868 0 328700 -347.27868 -347.27868 -1.5441428 -2.8469212 -1.1617935 -0.62371383 -347.27868 0 328800 -347.27868 -347.27868 -1.3374614 -1.9371919 -0.91480298 -1.1603893 -347.27868 0 328900 -347.27868 -347.27868 0.23957151 0.45590744 0.25569764 0.0071094679 -347.27868 0 329000 -347.27868 -347.27868 -0.0087946762 -0.0059853505 -0.012700219 -0.007698459 -347.27868 0 329050 -347.27868 -347.27868 0.018133991 0.026652575 0.025319363 0.0024300336 -347.27868 0 Loop time of 3.59408 on 1 procs for 626 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.272850664 -347.278679311 -347.278679311 Force two-norm initial, final = 1.32977 4.56692e-05 Force max component initial, final = 1.23159 3.26682e-05 Final line search alpha, max atom move = 1 3.26682e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.245 | 3.245 | 3.245 | 0.0 | 90.29 Neigh | 0.13738 | 0.13738 | 0.13738 | 0.0 | 3.82 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 1.68 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.03 Other | | 0.1498 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 329050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329050 -347.42473 -347.42473 -252.14991 310.39524 24.689908 -1091.5349 -347.42473 0 329100 -347.43142 -347.43142 -74.768391 -21.763737 -53.961467 -148.57997 -347.43142 0 329200 -347.43176 -347.43176 -3.9524408 2.2514957 -13.525708 -0.58311022 -347.43176 0 329300 -347.43177 -347.43177 -1.9860664 1.4635339 -4.9681583 -2.4535749 -347.43177 0 329400 -347.43177 -347.43177 0.28573261 -0.049844864 0.51408584 0.39295685 -347.43177 0 329500 -347.43177 -347.43177 0.061509666 0.061659134 0.074146256 0.048723606 -347.43177 0 329600 -347.43177 -347.43177 -0.0034145672 -0.016267378 -0.0058915694 0.011915246 -347.43177 0 329700 -347.43177 -347.43177 0.010881157 0.014313893 0.010082237 0.0082473418 -347.43177 0 329798 -347.43177 -347.43177 7.1238869e-05 8.734864e-05 7.0457097e-05 5.5910871e-05 -347.43177 0 Loop time of 4.33214 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.424725215 -347.431769339 -347.431769339 Force two-norm initial, final = 1.44041 4.74386e-07 Force max component initial, final = 1.33814 1.07025e-07 Final line search alpha, max atom move = 1 1.07025e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8713 | 3.8713 | 3.8713 | 0.0 | 89.36 Neigh | 0.20554 | 0.20554 | 0.20554 | 0.0 | 4.74 Comm | 0.074576 | 0.074576 | 0.074576 | 0.0 | 1.72 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.03 Other | | 0.179 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 329798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329798 -347.58598 -347.58598 -262.92395 299.92015 44.806354 -1133.4984 -347.58598 0 329800 -347.58657 -347.58657 -211.27123 -309.18323 -268.29566 -56.33479 -347.58657 0 329900 -347.59367 -347.59367 0.86919426 -5.1298619 2.2180602 5.5193845 -347.59367 0 330000 -347.59377 -347.59377 4.502074 3.6501418 6.0624075 3.7936727 -347.59377 0 330100 -347.59377 -347.59377 0.16270845 -1.2170022 1.0405611 0.66456649 -347.59377 0 330200 -347.59377 -347.59377 -0.051325082 -0.21683955 0.025232252 0.037632047 -347.59377 0 330300 -347.59377 -347.59377 -0.1779386 -0.051915291 -0.29228399 -0.18961653 -347.59377 0 330400 -347.59377 -347.59377 0.15833158 0.1471247 0.12587541 0.20199464 -347.59377 0 330500 -347.59377 -347.59377 0.014987708 -0.0084186037 0.016123695 0.037258034 -347.59377 0 330600 -347.59377 -347.59377 0.0097633823 0.021625999 0.021034419 -0.01337027 -347.59377 0 330700 -347.59377 -347.59377 -0.0072106228 0.0037359949 -0.0062548772 -0.019112986 -347.59377 0 330800 -347.59377 -347.59377 -0.01464645 -0.023604709 -0.0055140455 -0.014820597 -347.59377 0 330900 -347.59377 -347.59377 0.016311955 0.013897208 0.02853929 0.0064993679 -347.59377 0 330921 -347.59377 -347.59377 -0.0075666225 -0.0009782414 -0.015259215 -0.0064624114 -347.59377 0 Loop time of 6.39581 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.585980275 -347.593774773 -347.593774773 Force two-norm initial, final = 1.49003 2.09807e-05 Force max component initial, final = 1.38913 1.86955e-05 Final line search alpha, max atom move = 1 1.86955e-05 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8137 | 5.8137 | 5.8137 | 0.0 | 90.90 Neigh | 0.2048 | 0.2048 | 0.2048 | 0.0 | 3.20 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 1.65 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.01 Modify | 0.0021698 | 0.0021698 | 0.0021698 | 0.0 | 0.03 Other | | 0.269 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 131 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 : 330921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330921 -347.74913 -347.74913 -264.25098 263.69032 69.056815 -1125.5001 -347.74913 0 331000 -347.75686 -347.75686 19.299387 52.214491 -13.132906 18.816576 -347.75686 0 331100 -347.75698 -347.75698 -3.1415435 -9.4677975 -1.9656977 2.0088646 -347.75698 0 331200 -347.75699 -347.75699 0.32921478 -0.89903865 0.9565411 0.93014188 -347.75699 0 331300 -347.75699 -347.75699 0.51383132 0.048766602 0.27024002 1.2224873 -347.75699 0 331400 -347.75699 -347.75699 0.86474946 1.0353563 0.81452629 0.7443658 -347.75699 0 331500 -347.75699 -347.75699 -0.47599099 -0.58299818 -0.54397067 -0.30100412 -347.75699 0 331600 -347.75699 -347.75699 0.044244284 0.054489896 0.13774505 -0.059502093 -347.75699 0 331700 -347.75699 -347.75699 -0.0045581037 -0.017712213 -0.015277989 0.019315891 -347.75699 0 331800 -347.75699 -347.75699 -0.00084580599 0.0017207078 0.0016334847 -0.0058916104 -347.75699 0 331900 -347.75699 -347.75699 0.0020085656 0.00086655719 -0.0021295637 0.0072887033 -347.75699 0 332000 -347.75699 -347.75699 -0.0019374074 -0.006361634 0.0083651536 -0.0078157418 -347.75699 0 332100 -347.75699 -347.75699 -1.6897127e-06 1.4570422e-05 -1.7344097e-05 -2.2954631e-06 -347.75699 0 332200 -347.75699 -347.75699 -2.9889072e-09 -1.1883513e-08 -5.5451621e-10 3.4713078e-09 -347.75699 0 332202 -347.75699 -347.75699 -2.8226081e-09 -2.1827102e-10 -3.5000278e-09 -4.7495256e-09 -347.75699 0 Loop time of 7.2435 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.749133629 -347.756986571 -347.756986571 Force two-norm initial, final = 1.47157 8.88393e-12 Force max component initial, final = 1.37886 5.81972e-12 Final line search alpha, max atom move = 1 5.81972e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6268 | 6.6268 | 6.6268 | 0.0 | 91.49 Neigh | 0.18964 | 0.18964 | 0.18964 | 0.0 | 2.62 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 1.63 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Modify | 0.0024378 | 0.0024378 | 0.0024378 | 0.0 | 0.03 Other | | 0.3064 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 332202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332202 -347.90474 -347.90474 -248.08365 204.36004 102.30774 -1050.9187 -347.90474 0 332300 -347.91165 -347.91165 -17.931951 -14.481109 -34.879392 -4.435353 -347.91165 0 332400 -347.91176 -347.91176 -1.5286075 -3.7339686 -2.3689553 1.5171013 -347.91176 0 332500 -347.91176 -347.91176 -0.16434072 -0.58197706 0.23240771 -0.14345281 -347.91176 0 332600 -347.91176 -347.91176 -0.80814319 -1.0915878 -1.4843124 0.15147066 -347.91176 0 332700 -347.91176 -347.91176 -0.12100522 0.26158563 0.38215479 -1.0067561 -347.91176 0 332800 -347.91176 -347.91176 -0.3998314 -0.22346742 -0.2907454 -0.68528137 -347.91176 0 332900 -347.91176 -347.91176 -0.27938491 -0.35388119 0.10774932 -0.59202288 -347.91176 0 333000 -347.91176 -347.91176 -0.28391395 -0.49129477 -0.43069106 0.070243993 -347.91176 0 333100 -347.91176 -347.91176 -0.12452486 -0.1195793 -0.11777874 -0.13621654 -347.91176 0 333200 -347.91176 -347.91176 -0.10675603 -0.11083778 -0.11206754 -0.097362777 -347.91176 0 333300 -347.91176 -347.91176 -0.042938654 -0.016402655 -0.024505155 -0.087908153 -347.91176 0 333400 -347.91176 -347.91176 -0.015223092 -0.0069414666 -0.0029916534 -0.035736155 -347.91176 0 333500 -347.91176 -347.91176 -0.0021667113 -0.002371616 -0.0023394843 -0.0017890337 -347.91176 0 333600 -347.91176 -347.91176 0.00022819573 0.0011767555 0.00020261714 -0.00069478543 -347.91176 0 333700 -347.91176 -347.91176 -4.0009865e-07 -1.5967685e-07 -9.8897087e-08 -9.41722e-07 -347.91176 0 333800 -347.91176 -347.91176 -1.6720723e-08 -7.2380032e-09 -2.055383e-08 -2.2370335e-08 -347.91176 0 333824 -347.91176 -347.91176 1.9894868e-09 7.4028673e-09 -4.7024725e-10 -9.6415951e-10 -347.91176 0 Loop time of 9.13562 on 1 procs for 1622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.904743549 -347.91176028 -347.91176028 Force two-norm initial, final = 1.36791 1.15186e-11 Force max component initial, final = 1.28707 9.06187e-12 Final line search alpha, max atom move = 1 9.06187e-12 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3843 | 8.3843 | 8.3843 | 0.0 | 91.78 Neigh | 0.21438 | 0.21438 | 0.21438 | 0.0 | 2.35 Comm | 0.14771 | 0.14771 | 0.14771 | 0.0 | 1.62 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Modify | 0.0030653 | 0.0030653 | 0.0030653 | 0.0 | 0.03 Other | | 0.3856 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333824 -348.04185 -348.04185 -218.9883 116.8598 140.35247 -914.17716 -348.04185 0 333900 -348.047 -348.047 -3.5068439 -43.725246 9.3736614 23.831053 -348.047 0 334000 -348.04723 -348.04723 -2.2736813 -3.0901674 -1.0564851 -2.6743914 -348.04723 0 334100 -348.04723 -348.04723 -0.19650605 0.24546116 -1.3552028 0.5202235 -348.04723 0 334200 -348.04723 -348.04723 -1.2564512 -1.3904746 -1.633608 -0.74527097 -348.04723 0 334300 -348.04724 -348.04724 0.043309421 -0.22782192 0.1497467 0.20800348 -348.04724 0 334400 -348.04724 -348.04724 0.0095284446 0.011569123 0.043863188 -0.026846977 -348.04724 0 334427 -348.04724 -348.04724 0.0054549846 -0.027986698 0.0091765757 0.035175076 -348.04724 0 Loop time of 3.53652 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.041853555 -348.047235068 -348.047235068 Force two-norm initial, final = 1.18629 5.70213e-05 Force max component initial, final = 1.11927 4.30748e-05 Final line search alpha, max atom move = 1 4.30748e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1284 | 3.1284 | 3.1284 | 0.0 | 88.46 Neigh | 0.19981 | 0.19981 | 0.19981 | 0.0 | 5.65 Comm | 0.062934 | 0.062934 | 0.062934 | 0.0 | 1.78 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.03 Other | | 0.1439 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334427 -348.14951 -348.14951 -170.15056 8.5409966 186.48677 -705.47944 -348.14951 0 334500 -348.15274 -348.15274 18.568115 12.288043 39.529656 3.8866449 -348.15274 0 334600 -348.15279 -348.15279 0.30558896 1.3859061 -1.1346301 0.6654909 -348.15279 0 334700 -348.15279 -348.15279 0.12099885 0.44476281 0.40471791 -0.48648417 -348.15279 0 334800 -348.15279 -348.15279 -0.37388947 -0.55742438 -0.4547804 -0.10946362 -348.15279 0 334900 -348.15279 -348.15279 -0.09479252 0.067975272 0.051944347 -0.40429718 -348.15279 0 335000 -348.15279 -348.15279 0.09008382 0.10511007 0.10807826 0.057063132 -348.15279 0 335100 -348.15279 -348.15279 0.10227357 0.14480206 0.1552924 0.0067262598 -348.15279 0 335200 -348.15279 -348.15279 -0.0032449151 -0.0091609581 0.00098250854 -0.0015562956 -348.15279 0 335300 -348.15279 -348.15279 0.0010209119 0.011638131 -0.001333193 -0.0072422026 -348.15279 0 335400 -348.15279 -348.15279 3.6848414e-05 7.0995399e-05 5.9800548e-05 -2.0250703e-05 -348.15279 0 335500 -348.15279 -348.15279 8.1310158e-08 2.2136442e-07 7.0782567e-08 -4.8216511e-08 -348.15279 0 335600 -348.15279 -348.15279 1.0345338e-08 7.4374077e-08 -1.0824639e-08 -3.2513423e-08 -348.15279 0 335700 -348.15279 -348.15279 6.8381575e-09 4.9254737e-09 1.5373676e-08 2.1532343e-10 -348.15279 0 335746 -348.15279 -348.15279 7.7670449e-10 4.6683677e-10 1.7681009e-09 9.5175776e-11 -348.15279 0 Loop time of 7.41349 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.149510929 -348.152792615 -348.152792615 Force two-norm initial, final = 0.928444 4.1364e-12 Force max component initial, final = 0.863545 2.16365e-12 Final line search alpha, max atom move = 1 2.16365e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8218 | 6.8218 | 6.8218 | 0.0 | 92.02 Neigh | 0.15575 | 0.15575 | 0.15575 | 0.0 | 2.10 Comm | 0.119 | 0.119 | 0.119 | 0.0 | 1.61 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.01 Modify | 0.0025167 | 0.0025167 | 0.0025167 | 0.0 | 0.03 Other | | 0.3139 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335746 -348.21891 -348.21891 -108.20238 -111.34601 232.53729 -445.79842 -348.21891 0 335800 -348.22024 -348.22024 -1.8040849 -7.7216048 18.917228 -16.607878 -348.22024 0 335900 -348.22029 -348.22029 1.070492 6.0924133 -2.7712995 -0.10963783 -348.22029 0 336000 -348.22029 -348.22029 -0.21061334 0.48953754 -0.20103554 -0.92034203 -348.22029 0 336100 -348.22029 -348.22029 0.21698779 0.12798827 0.35754524 0.16542987 -348.22029 0 336200 -348.22029 -348.22029 -0.031661818 -0.18603103 0.14280157 -0.051755998 -348.22029 0 336289 -348.22029 -348.22029 -0.0048006558 -0.0096324142 -0.010889464 0.0061199107 -348.22029 0 Loop time of 3.11167 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.21891228 -348.220289626 -348.220289626 Force two-norm initial, final = 0.651224 2.36723e-05 Force max component initial, final = 0.545578 1.33233e-05 Final line search alpha, max atom move = 1 1.33233e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.817 | 2.817 | 2.817 | 0.0 | 90.53 Neigh | 0.1123 | 0.1123 | 0.1123 | 0.0 | 3.61 Comm | 0.05184 | 0.05184 | 0.05184 | 0.0 | 1.67 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.03 Other | | 0.1293 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 336289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336289 -348.24587 -348.24587 -43.820859 -232.65554 271.26843 -170.07546 -348.24587 0 336300 -348.2461 -348.2461 6.4989469 -3.1484288 15.868647 6.7766223 -348.2461 0 336400 -348.24615 -348.24615 1.1137946 0.70273488 5.418979 -2.7803299 -348.24615 0 336500 -348.24615 -348.24615 -1.9716814 -4.2241659 -1.1341104 -0.55676794 -348.24615 0 336600 -348.24615 -348.24615 -1.0405656 -0.35601547 -1.9421285 -0.82355285 -348.24615 0 336700 -348.24615 -348.24615 0.28647083 0.013202324 0.68403847 0.16217168 -348.24615 0 336800 -348.24615 -348.24615 -0.12747818 0.1200804 -0.093856017 -0.40865893 -348.24615 0 336900 -348.24615 -348.24615 0.10160474 0.10879477 0.12201671 0.074002727 -348.24615 0 337000 -348.24615 -348.24615 0.0016233429 0.00081819488 -0.00046311988 0.0045149538 -348.24615 0 337100 -348.24615 -348.24615 -5.4025694e-06 0.00090465502 -0.0023969088 0.0014760461 -348.24615 0 337200 -348.24615 -348.24615 -6.6858876e-06 3.78041e-05 -6.4209182e-05 6.3474187e-06 -348.24615 0 337300 -348.24615 -348.24615 -6.2356487e-08 -3.102857e-07 -1.5356505e-07 2.7678129e-07 -348.24615 0 337400 -348.24615 -348.24615 3.1400222e-08 2.7147594e-08 1.375026e-08 5.3302812e-08 -348.24615 0 337500 -348.24615 -348.24615 8.3711102e-10 6.88457e-09 -1.4942116e-08 1.0568879e-08 -348.24615 0 337542 -348.24615 -348.24615 1.4933335e-09 3.6874303e-10 2.3853622e-09 1.7258954e-09 -348.24615 0 Loop time of 6.92995 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.245871432 -348.246153815 -348.246153815 Force two-norm initial, final = 0.489044 4.86722e-12 Force max component initial, final = 0.331946 2.91822e-12 Final line search alpha, max atom move = 1 2.91822e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4736 | 6.4736 | 6.4736 | 0.0 | 93.42 Neigh | 0.049725 | 0.049725 | 0.049725 | 0.0 | 0.72 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 1.53 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.01 Modify | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.03 Other | | 0.2978 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337542 -348.23214 -348.23214 23.593794 -333.50742 301.55711 102.7317 -348.23214 0 337600 -348.23233 -348.23233 -1.2913737 0.66794947 -4.0622531 -0.47981741 -348.23233 0 337700 -348.23233 -348.23233 0.080711899 -0.40464143 0.3230443 0.32373282 -348.23233 0 337800 -348.23234 -348.23234 -0.43224833 -0.83588426 -0.4659683 0.0051075778 -348.23234 0 337900 -348.23234 -348.23234 -0.012470678 -0.015440129 -0.008497925 -0.01347398 -348.23234 0 338000 -348.23234 -348.23234 0.0025824515 -0.011229406 0.015144745 0.0038320155 -348.23234 0 338100 -348.23234 -348.23234 0.00052938986 -0.0036276556 0.0047306254 0.00048519978 -348.23234 0 338200 -348.23234 -348.23234 0.0012630783 0.0023824178 0.00016456311 0.001242254 -348.23234 0 338300 -348.23234 -348.23234 -2.903437e-06 -0.0001701226 -0.00016889164 0.00033030393 -348.23234 0 338352 -348.23234 -348.23234 1.1076009e-07 1.5469684e-07 4.1347373e-08 1.3623607e-07 -348.23234 0 Loop time of 4.5071 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.23214402 -348.232335275 -348.232335275 Force two-norm initial, final = 0.566083 9.66413e-10 Force max component initial, final = 0.408088 1.98862e-10 Final line search alpha, max atom move = 1 1.98862e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1854 | 4.1854 | 4.1854 | 0.0 | 92.86 Neigh | 0.056356 | 0.056356 | 0.056356 | 0.0 | 1.25 Comm | 0.070203 | 0.070203 | 0.070203 | 0.0 | 1.56 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.03 Other | | 0.1933 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338352 -348.18487 -348.18487 73.562789 -413.71824 314.45965 319.94696 -348.18487 0 338400 -348.18565 -348.18565 2.5262732 0.37944752 3.6253055 3.5740667 -348.18565 0 338500 -348.18568 -348.18568 -2.7697828 -6.4774583 -1.843704 0.011813877 -348.18568 0 338600 -348.18568 -348.18568 0.1512217 0.23790772 0.48767427 -0.27191688 -348.18568 0 338700 -348.18568 -348.18568 -0.060585284 -0.14939525 -0.072870611 0.04051001 -348.18568 0 338800 -348.18568 -348.18568 -0.016490633 0.017572113 -0.012401507 -0.054642504 -348.18568 0 338805 -348.18568 -348.18568 0.013595049 0.026942615 -0.0057618735 0.019604405 -348.18568 0 Loop time of 2.58249 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 = -348.184869513 -348.185676192 -348.185676192 Force two-norm initial, final = 0.756169 5.01312e-05 Force max component initial, final = 0.506248 3.29811e-05 Final line search alpha, max atom move = 1 3.29811e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3491 | 2.3491 | 2.3491 | 0.0 | 90.96 Neigh | 0.081343 | 0.081343 | 0.081343 | 0.0 | 3.15 Comm | 0.04258 | 0.04258 | 0.04258 | 0.0 | 1.65 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.03 Other | | 0.1084 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 338805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338805 -348.11702 -348.11702 112.80702 1.3096296 -125.00479 462.11621 -348.11702 0 338900 -348.11836 -348.11836 4.4634192 -9.1784722 12.651551 9.9171791 -348.11836 0 339000 -348.11838 -348.11838 0.25516558 1.1981652 -0.12791784 -0.30475066 -348.11838 0 339100 -348.11838 -348.11838 0.43014254 -0.2312186 1.3136381 0.20800817 -348.11838 0 339200 -348.11838 -348.11838 0.3588889 0.054703943 0.73596919 0.28599356 -348.11838 0 339300 -348.11838 -348.11838 -0.11956198 -0.3458514 0.071647811 -0.084482366 -348.11838 0 339400 -348.11838 -348.11838 -0.13308198 -0.019138731 -0.041463515 -0.33864368 -348.11838 0 339500 -348.11838 -348.11838 0.098162474 0.14660765 0.11392203 0.033957745 -348.11838 0 339600 -348.11838 -348.11838 -0.0032183074 -0.0078037781 -0.0057573427 0.0039061988 -348.11838 0 339700 -348.11838 -348.11838 0.0014251745 0.0042363959 0.0037590485 -0.003719921 -348.11838 0 339800 -348.11838 -348.11838 0.0048627484 0.0062061314 0.0065714445 0.0018106692 -348.11838 0 339900 -348.11838 -348.11838 0.00025642591 -0.00011512796 0.00024748454 0.00063692114 -348.11838 0 340000 -348.11838 -348.11838 -3.5431639e-05 -3.3053902e-05 -3.7968318e-05 -3.5272697e-05 -348.11838 0 340071 -348.11838 -348.11838 1.7651952e-08 -2.8308069e-11 2.5703994e-08 2.7280169e-08 -348.11838 0 Loop time of 7.0565 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.117023264 -348.118379608 -348.118379608 Force two-norm initial, final = 0.609465 6.54565e-11 Force max component initial, final = 0.565513 3.33808e-11 Final line search alpha, max atom move = 1 3.33808e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.544 | 6.544 | 6.544 | 0.0 | 92.74 Neigh | 0.097215 | 0.097215 | 0.097215 | 0.0 | 1.38 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 1.56 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.01 Modify | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 0.03 Other | | 0.3021 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 340071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340071 -348.0356 -348.0356 134.18744 -439.99832 273.61368 568.94697 -348.0356 0 340100 -348.03753 -348.03753 -6.9639643 46.133104 25.869327 -92.894325 -348.03753 0 340200 -348.0377 -348.0377 2.5995194 1.2831425 4.3955173 2.1198983 -348.0377 0 340300 -348.03771 -348.03771 0.39432286 1.7199502 0.82434652 -1.3613282 -348.03771 0 340400 -348.03771 -348.03771 0.076743752 -0.049360569 0.072355197 0.20723663 -348.03771 0 340500 -348.03771 -348.03771 0.037373952 0.047752588 0.023842576 0.040526692 -348.03771 0 340504 -348.03771 -348.03771 -0.011034148 -0.026309728 -0.010750331 0.0039576139 -348.03771 0 Loop time of 2.53751 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.035600698 -348.037708303 -348.037708303 Force two-norm initial, final = 0.963879 3.83287e-05 Force max component initial, final = 0.696329 3.2215e-05 Final line search alpha, max atom move = 1 3.2215e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2502 | 2.2502 | 2.2502 | 0.0 | 88.68 Neigh | 0.13791 | 0.13791 | 0.13791 | 0.0 | 5.43 Comm | 0.044574 | 0.044574 | 0.044574 | 0.0 | 1.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.03 Other | | 0.1038 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 340504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340504 -347.94481 -347.94481 152.04356 -442.88598 257.81315 641.20351 -347.94481 0 340600 -347.94738 -347.94738 -3.2653119 28.091183 -6.4237589 -31.46336 -347.94738 0 340700 -347.9474 -347.9474 0.21732174 0.21128753 -0.41913953 0.85981722 -347.9474 0 340800 -347.9474 -347.9474 -0.49018338 -0.89203445 -0.23957036 -0.33894534 -347.9474 0 340900 -347.9474 -347.9474 -0.089704165 -0.27312444 -0.29738718 0.30139912 -347.9474 0 341000 -347.9474 -347.9474 -0.0013530266 -0.00055363127 -0.0011486893 -0.0023567592 -347.9474 0 341100 -347.9474 -347.9474 -8.0853686e-05 2.357684e-05 0.0003093101 -0.000575448 -347.9474 0 341200 -347.9474 -347.9474 -4.1269286e-07 1.1775155e-05 2.473846e-06 -1.548708e-05 -347.9474 0 341241 -347.9474 -347.9474 1.8857045e-07 2.129037e-07 2.3510068e-08 3.2929759e-07 -347.9474 0 Loop time of 4.16291 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.944812817 -347.947397875 -347.947397875 Force two-norm initial, final = 1.03073 2.07401e-09 Force max component initial, final = 0.784874 4.32084e-10 Final line search alpha, max atom move = 1 4.32084e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.815 | 3.815 | 3.815 | 0.0 | 91.64 Neigh | 0.10327 | 0.10327 | 0.10327 | 0.0 | 2.48 Comm | 0.067107 | 0.067107 | 0.067107 | 0.0 | 1.61 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.03 Other | | 0.1759 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 341241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341241 -347.85437 -347.85437 154.15426 -416.43945 230.38833 648.5139 -347.85437 0 341300 -347.85687 -347.85687 1.67147 16.671331 5.1202206 -16.777142 -347.85687 0 341400 -347.85693 -347.85693 7.0543447 4.1237275 17.712604 -0.67329749 -347.85693 0 341500 -347.85694 -347.85694 -0.76995978 -0.86278972 -0.58788623 -0.85920339 -347.85694 0 341600 -347.85694 -347.85694 -0.04070242 -0.067844683 -0.0150054 -0.039257179 -347.85694 0 341700 -347.85694 -347.85694 0.16408444 -0.0041913555 0.54001535 -0.043570666 -347.85694 0 341763 -347.85694 -347.85694 0.049436445 -0.0010280527 0.06809667 0.081240718 -347.85694 0 Loop time of 3.06764 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.854370983 -347.856939664 -347.856939664 Force two-norm initial, final = 1.01147 0.00014235 Force max component initial, final = 0.793953 9.94491e-05 Final line search alpha, max atom move = 1 9.94491e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7111 | 2.7111 | 2.7111 | 0.0 | 88.38 Neigh | 0.17587 | 0.17587 | 0.17587 | 0.0 | 5.73 Comm | 0.054375 | 0.054375 | 0.054375 | 0.0 | 1.77 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.03 Other | | 0.1251 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 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 : 341763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341763 -347.7719 -347.7719 142.89356 -365.99648 196.05271 598.62445 -347.7719 0 341800 -347.77395 -347.77395 -12.164134 13.245067 -5.7994164 -43.938054 -347.77395 0 341900 -347.77405 -347.77405 3.0524641 7.2830612 0.6256927 1.2486384 -347.77405 0 342000 -347.77405 -347.77405 -0.058336461 -3.642586 0.35248352 3.1150931 -347.77405 0 342100 -347.77405 -347.77405 -0.71884674 -1.6746114 0.69519363 -1.1771224 -347.77405 0 342200 -347.77405 -347.77405 0.49460521 2.0215581 0.28594131 -0.82368383 -347.77405 0 342300 -347.77405 -347.77405 -0.0079887584 -0.01264246 -0.0084321247 -0.0028916905 -347.77405 0 342400 -347.77405 -347.77405 0.013549956 0.0018055006 0.011789238 0.02705513 -347.77405 0 342500 -347.77405 -347.77405 -6.4776091e-06 0.00035665369 -0.00034153232 -3.4554201e-05 -347.77405 0 342600 -347.77405 -347.77405 -1.3098979e-07 -6.8069935e-07 4.7394453e-07 -1.8621456e-07 -347.77405 0 342642 -347.77405 -347.77405 7.3902082e-08 8.0079853e-08 2.0741409e-08 1.2088498e-07 -347.77405 0 Loop time of 4.95876 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.771903007 -347.774048301 -347.774048301 Force two-norm initial, final = 0.916785 2.15413e-10 Force max component initial, final = 0.732999 1.48006e-10 Final line search alpha, max atom move = 1 1.48006e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5472 | 4.5472 | 4.5472 | 0.0 | 91.70 Neigh | 0.11971 | 0.11971 | 0.11971 | 0.0 | 2.41 Comm | 0.080316 | 0.080316 | 0.080316 | 0.0 | 1.62 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.01 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.03 Other | | 0.2095 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342642 -347.70304 -347.70304 121.24997 -296.74847 155.26078 505.23758 -347.70304 0 342700 -347.70451 -347.70451 15.702496 51.422775 46.1048 -50.420086 -347.70451 0 342800 -347.70455 -347.70455 -1.7203131 -1.9811692 -1.3095574 -1.8702127 -347.70455 0 342900 -347.70455 -347.70455 1.1778289 4.0813693 0.4954973 -1.0433798 -347.70455 0 343000 -347.70455 -347.70455 -1.0146831 -1.3784656 -1.2248361 -0.44074756 -347.70455 0 343100 -347.70455 -347.70455 -0.40007819 -0.67065698 -0.038083658 -0.49149394 -347.70455 0 343200 -347.70455 -347.70455 0.21513034 0.1299695 0.0079358457 0.50748566 -347.70455 0 343300 -347.70455 -347.70455 -0.0073412267 -0.030702181 -0.0057071083 0.014385609 -347.70455 0 343400 -347.70455 -347.70455 7.7848577e-06 6.4970004e-06 1.1442265e-05 5.4153072e-06 -347.70455 0 343500 -347.70455 -347.70455 -3.7931831e-08 -1.406933e-07 -5.7708205e-08 8.4606008e-08 -347.70455 0 343600 -347.70455 -347.70455 2.9942578e-08 4.3245093e-08 9.1678956e-09 3.7414747e-08 -347.70455 0 343654 -347.70455 -347.70455 -1.3855491e-08 -1.2543447e-08 -1.671683e-08 -1.2306196e-08 -347.70455 0 Loop time of 5.65715 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.703043177 -347.704549616 -347.704549616 Force two-norm initial, final = 0.763235 3.78536e-11 Force max component initial, final = 0.618748 2.04734e-11 Final line search alpha, max atom move = 1 2.04734e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2299 | 5.2299 | 5.2299 | 0.0 | 92.45 Neigh | 0.094193 | 0.094193 | 0.094193 | 0.0 | 1.67 Comm | 0.089345 | 0.089345 | 0.089345 | 0.0 | 1.58 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Modify | 0.0019681 | 0.0019681 | 0.0019681 | 0.0 | 0.03 Other | | 0.2414 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 343654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343654 -347.65168 -347.65168 91.753013 -217.17144 112.50696 379.92352 -347.65168 0 343700 -347.65246 -347.65246 -29.954154 -13.509723 -57.662367 -18.690371 -347.65246 0 343800 -347.65252 -347.65252 -1.2680007 -5.7613645 10.020732 -8.0633698 -347.65252 0 343900 -347.65252 -347.65252 -0.0061284072 0.23719832 0.15519595 -0.41077949 -347.65252 0 344000 -347.65252 -347.65252 -0.19056179 -0.65191473 0.17626697 -0.09603762 -347.65252 0 344100 -347.65252 -347.65252 0.10435107 -0.0013773161 0.12202676 0.19240375 -347.65252 0 344200 -347.65252 -347.65252 -0.012345924 0.0012885974 0.091169297 -0.12949567 -347.65252 0 344284 -347.65252 -347.65252 -0.038716367 -0.02858574 -0.029001191 -0.05856217 -347.65252 0 Loop time of 3.59027 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.651675899 -347.652524751 -347.652524751 Force two-norm initial, final = 0.569133 8.98671e-05 Force max component initial, final = 0.465345 7.17245e-05 Final line search alpha, max atom move = 1 7.17245e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2692 | 3.2692 | 3.2692 | 0.0 | 91.06 Neigh | 0.11026 | 0.11026 | 0.11026 | 0.0 | 3.07 Comm | 0.058929 | 0.058929 | 0.058929 | 0.0 | 1.64 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.03 Other | | 0.1504 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 344284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344284 -347.62031 -347.62031 56.153248 -130.86534 67.756793 231.56829 -347.62031 0 344300 -347.62059 -347.62059 8.3918042 23.488824 -3.363063 5.0496516 -347.62059 0 344400 -347.62063 -347.62063 1.2147419 0.31783769 2.6080835 0.71830467 -347.62063 0 344500 -347.62064 -347.62064 -0.16077843 -1.3377451 0.12298974 0.7324201 -347.62064 0 344600 -347.62064 -347.62064 -0.0088841471 0.00124301 -0.79974229 0.77184683 -347.62064 0 344700 -347.62064 -347.62064 0.035741307 0.079985789 -0.090830499 0.11806863 -347.62064 0 344800 -347.62064 -347.62064 0.013977951 0.041039417 0.014758809 -0.013864372 -347.62064 0 344900 -347.62064 -347.62064 -0.0094766573 -0.0086038979 -0.00043295719 -0.019393117 -347.62064 0 345000 -347.62064 -347.62064 -0.0018191273 0.0020359401 -0.0058726787 -0.0016206433 -347.62064 0 345100 -347.62064 -347.62064 0.00030815535 0.00046264887 -7.1658548e-05 0.00053347574 -347.62064 0 345200 -347.62064 -347.62064 -0.00082495728 -0.0017368529 -0.00029331556 -0.00044470338 -347.62064 0 345235 -347.62064 -347.62064 0.00022097245 0.00029908543 0.00018216823 0.00018166367 -347.62064 0 Loop time of 7.01536 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.620312344 -347.6206368 -347.6206368 Force two-norm initial, final = 0.346079 4.92568e-07 Force max component initial, final = 0.283661 3.66417e-07 Final line search alpha, max atom move = 1 3.66417e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5481 | 6.5481 | 6.5481 | 0.0 | 93.34 Neigh | 0.056825 | 0.056825 | 0.056825 | 0.0 | 0.81 Comm | 0.098708 | 0.098708 | 0.098708 | 0.0 | 1.41 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.03 Other | | 0.3094 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 345235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345235 -347.61034 -347.61034 18.066016 -42.253928 21.956536 74.495439 -347.61034 0 345300 -347.61039 -347.61039 0.29585834 0.86403032 1.3277557 -1.304211 -347.61039 0 345400 -347.61039 -347.61039 -2.1940365 -1.2517133 -2.5180266 -2.8123695 -347.61039 0 345500 -347.61039 -347.61039 0.36687772 -0.65468066 0.53714786 1.218166 -347.61039 0 345600 -347.61039 -347.61039 0.00040383998 0.00073084666 0.0011665895 -0.00068591622 -347.61039 0 345700 -347.61039 -347.61039 0.0025560121 -0.00075784919 0.0031622612 0.0052636242 -347.61039 0 345800 -347.61039 -347.61039 -0.0003166062 0.005613356 -0.0044612625 -0.0021019121 -347.61039 0 345900 -347.61039 -347.61039 -0.00098310057 -0.0034884576 0.0027911018 -0.0022519459 -347.61039 0 346000 -347.61039 -347.61039 0.00014563035 0.00012568003 0.0001241632 0.00018704783 -347.61039 0 346087 -347.61039 -347.61039 -1.1822184e-08 -1.0587763e-07 6.4682971e-09 6.3942785e-08 -347.61039 0 Loop time of 20.4768 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.610344719 -347.610388993 -347.610388993 Force two-norm initial, final = 0.112463 1.58563e-10 Force max component initial, final = 0.0912593 1.29709e-10 Final line search alpha, max atom move = 1 1.29709e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.133 | 19.133 | 19.133 | 0.0 | 93.44 Neigh | 0.036322 | 0.036322 | 0.036322 | 0.0 | 0.18 Comm | 0.41069 | 0.41069 | 0.41069 | 0.0 | 2.01 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.11 Other | | 0.874 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52067 ave 52067 max 52067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52067 Ave neighs/atom = 448.853 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 : 346087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346087 -347.6222 -347.6222 -21.095241 48.564914 -26.028037 -85.8226 -347.6222 0 346100 -347.62224 -347.62224 -0.80798364 8.3735506 -3.1456688 -7.6518328 -347.62224 0 346200 -347.62225 -347.62225 -1.8033438 -5.0766661 0.018355495 -0.35172073 -347.62225 0 346300 -347.62225 -347.62225 0.81075241 1.2739778 0.23954261 0.91873682 -347.62225 0 346400 -347.62225 -347.62225 0.071854163 -0.048167964 0.047738172 0.21599228 -347.62225 0 346500 -347.62225 -347.62225 -0.037025483 -0.0038943108 -0.085523874 -0.021658264 -347.62225 0 346600 -347.62225 -347.62225 0.0074929943 -0.0091012856 -0.0021003747 0.033680643 -347.62225 0 346700 -347.62225 -347.62225 -0.018633511 -0.015624216 -0.031755914 -0.0085204054 -347.62225 0 346800 -347.62225 -347.62225 -0.016330871 -0.0094225552 -0.019755874 -0.019814184 -347.62225 0 346900 -347.62225 -347.62225 0.0019347788 0.0082693517 4.5328733e-05 -0.0025103442 -347.62225 0 346989 -347.62225 -347.62225 -0.0030244952 -0.0017866496 -0.0038143159 -0.0034725201 -347.62225 0 Loop time of 29.2135 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.622198776 -347.622253183 -347.622253183 Force two-norm initial, final = 0.129259 7.36154e-06 Force max component initial, final = 0.105138 4.67271e-06 Final line search alpha, max atom move = 1 4.67271e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.348 | 27.348 | 27.348 | 0.0 | 93.61 Neigh | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.48 Comm | 0.50014 | 0.50014 | 0.50014 | 0.0 | 1.71 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020411 | 0.0020411 | 0.0020411 | 0.0 | 0.01 Other | | 1.223 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 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 : 346989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346989 -347.65534 -347.65534 -57.73451 133.96629 -68.609224 -238.56059 -347.65534 0 347000 -347.65561 -347.65561 30.800979 6.8875316 30.269125 55.246281 -347.65561 0 347100 -347.65568 -347.65568 -0.41756875 5.8380053 -6.4882437 -0.60246781 -347.65568 0 347200 -347.65569 -347.65569 -0.16099581 -1.0081015 0.091905249 0.43320883 -347.65569 0 347300 -347.65569 -347.65569 -0.73570275 -1.0036169 -0.80606229 -0.39742906 -347.65569 0 347400 -347.65569 -347.65569 -0.033888472 -0.13376712 -0.10576803 0.13786973 -347.65569 0 347500 -347.65569 -347.65569 -0.19245036 -0.28327813 0.055380289 -0.34945325 -347.65569 0 347600 -347.65569 -347.65569 -0.021838122 0.11668175 -0.043770853 -0.13842526 -347.65569 0 347700 -347.65569 -347.65569 0.016810912 0.0046351897 0.033904526 0.01189302 -347.65569 0 347800 -347.65569 -347.65569 0.015623223 0.017812065 0.01828294 0.010774664 -347.65569 0 347900 -347.65569 -347.65569 -0.00089355337 -0.0035732729 -0.0013321143 0.0022247271 -347.65569 0 348000 -347.65569 -347.65569 -0.00035566165 0.00020488188 0.0010897494 -0.0023616162 -347.65569 0 348100 -347.65569 -347.65569 4.8137172e-06 -0.00013591536 -5.4481743e-05 0.00020483826 -347.65569 0 348200 -347.65569 -347.65569 1.7258342e-07 4.532268e-07 5.012799e-07 -4.3675643e-07 -347.65569 0 348300 -347.65569 -347.65569 -8.9218011e-09 -2.5833556e-08 -9.3509961e-09 8.4191492e-09 -347.65569 0 348314 -347.65569 -347.65569 -2.4223336e-09 -3.2490136e-10 -2.8981945e-09 -4.043905e-09 -347.65569 0 Loop time of 43.6128 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.655337922 -347.65568644 -347.65568644 Force two-norm initial, final = 0.35554 7.12704e-12 Force max component initial, final = 0.292243 4.95413e-12 Final line search alpha, max atom move = 1 4.95413e-12 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.154 | 40.154 | 40.154 | 0.0 | 92.07 Neigh | 0.81174 | 0.81174 | 0.81174 | 0.0 | 1.86 Comm | 0.62574 | 0.62574 | 0.62574 | 0.0 | 1.43 Output | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.00 Modify | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.01 Other | | 2.018 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348314 -347.70827 -347.70827 -90.585956 217.62307 -110.74601 -378.63493 -347.70827 0 348400 -347.70913 -347.70913 1.1572703 0.7611671 0.82148177 1.8891621 -347.70913 0 348500 -347.70914 -347.70914 -3.048567 -2.1104817 -3.9516046 -3.0836147 -347.70914 0 348600 -347.70914 -347.70914 -1.0420566 -1.1067374 -1.299564 -0.71986846 -347.70914 0 348700 -347.70914 -347.70914 0.10519502 0.031616295 0.20299002 0.080978742 -347.70914 0 348800 -347.70914 -347.70914 -0.022049765 0.12575287 -0.11053814 -0.081364026 -347.70914 0 348900 -347.70914 -347.70914 0.021962787 -0.17831891 -0.079638248 0.32384552 -347.70914 0 349000 -347.70914 -347.70914 -0.048039265 -0.094840963 -0.045490253 -0.0037865796 -347.70914 0 349100 -347.70914 -347.70914 0.01266487 0.019273504 0.0050723191 0.013648787 -347.70914 0 349200 -347.70914 -347.70914 0.013869797 0.014624451 0.0094013013 0.01758364 -347.70914 0 349300 -347.70914 -347.70914 0.0031106615 -0.0020498563 0.0033714588 0.0080103821 -347.70914 0 349398 -347.70914 -347.70914 -5.7969277e-06 -7.5212267e-05 1.1959315e-05 4.5862169e-05 -347.70914 0 Loop time of 35.7393 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.708271805 -347.709140824 -347.709140824 Force two-norm initial, final = 0.567374 2.76387e-07 Force max component initial, final = 0.463812 9.21107e-08 Final line search alpha, max atom move = 1 9.21107e-08 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.857 | 32.857 | 32.857 | 0.0 | 91.93 Neigh | 0.65092 | 0.65092 | 0.65092 | 0.0 | 1.82 Comm | 0.61183 | 0.61183 | 0.61183 | 0.0 | 1.71 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.01 Other | | 1.617 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 349398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349398 -347.77833 -347.77833 -117.82646 291.04555 -150.79031 -493.73464 -347.77833 0 349400 -347.77848 -347.77848 -79.354312 -125.51571 -83.608623 -28.938602 -347.77848 0 349500 -347.77983 -347.77983 -2.3455556 -6.37275 -1.3900605 0.72614389 -347.77983 0 349600 -347.77984 -347.77984 0.45325898 1.0855162 0.82375718 -0.54949642 -347.77984 0 349700 -347.77984 -347.77984 0.15516661 0.37581131 0.0041984407 0.085490077 -347.77984 0 349800 -347.77984 -347.77984 -0.64878098 -0.48581684 -0.5553316 -0.9051945 -347.77984 0 349900 -347.77984 -347.77984 0.019558481 -0.028259896 -0.06342027 0.15035561 -347.77984 0 350000 -347.77984 -347.77984 0.081268649 0.09038801 0.08483548 0.068582457 -347.77984 0 350100 -347.77984 -347.77984 0.00024412509 -0.00093767826 0.00052182089 0.0011482326 -347.77984 0 350200 -347.77984 -347.77984 4.0458444e-05 3.4359519e-05 3.2586378e-05 5.4429436e-05 -347.77984 0 350251 -347.77984 -347.77984 -1.7980981e-08 -1.9018174e-08 -1.8310174e-08 -1.6614596e-08 -347.77984 0 Loop time of 28.4566 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.778330708 -347.77983785 -347.77983785 Force two-norm initial, final = 0.746103 5.87844e-11 Force max component initial, final = 0.60474 2.32867e-11 Final line search alpha, max atom move = 1 2.32867e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.058 | 26.058 | 26.058 | 0.0 | 91.57 Neigh | 0.91073 | 0.91073 | 0.91073 | 0.0 | 3.20 Comm | 0.40647 | 0.40647 | 0.40647 | 0.0 | 1.43 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.001909 | 0.001909 | 0.001909 | 0.0 | 0.01 Other | | 1.08 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350251 -347.86148 -347.86148 -138.39805 352.32866 -188.06484 -579.45796 -347.86148 0 350300 -347.86344 -347.86344 -40.662361 0.91704083 -79.149698 -43.754426 -347.86344 0 350400 -347.86359 -347.86359 7.3106722 -4.7238375 22.748764 3.9070906 -347.86359 0 350500 -347.86359 -347.86359 1.5890585 1.2899376 1.0032304 2.4740076 -347.86359 0 350600 -347.86359 -347.86359 -0.0061583568 -0.17224721 0.044401369 0.10937077 -347.86359 0 350700 -347.86359 -347.86359 -0.025198929 -0.029471635 0.0070319951 -0.053157147 -347.86359 0 350800 -347.86359 -347.86359 0.00067960543 0.0010264324 0.00066563533 0.00034674857 -347.86359 0 350900 -347.86359 -347.86359 0.0014779466 0.0023551524 0.0034451769 -0.0013664896 -347.86359 0 351000 -347.86359 -347.86359 -0.00024316545 -0.00022254475 -0.0001722139 -0.0003347377 -347.86359 0 351100 -347.86359 -347.86359 2.3637599e-08 1.2164754e-07 3.9617542e-09 -5.4696498e-08 -347.86359 0 351200 -347.86359 -347.86359 -1.5068036e-09 1.0122988e-08 5.3969494e-09 -2.0040348e-08 -347.86359 0 351219 -347.86359 -347.86359 -2.5286452e-09 -7.0988236e-09 1.0854422e-11 -4.9796643e-10 -347.86359 0 Loop time of 27.7952 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.86148231 -347.863593676 -347.863593676 Force two-norm initial, final = 0.885463 8.93261e-12 Force max component initial, final = 0.709638 8.69028e-12 Final line search alpha, max atom move = 1 8.69028e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.322 | 25.322 | 25.322 | 0.0 | 91.10 Neigh | 0.97946 | 0.97946 | 0.97946 | 0.0 | 3.52 Comm | 0.44089 | 0.44089 | 0.44089 | 0.0 | 1.59 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 1.051 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 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 : 351219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351219 -347.95195 -347.95195 -148.32538 396.7353 -220.42353 -621.2879 -347.95195 0 351300 -347.95438 -347.95438 11.105222 18.005695 3.3454904 11.964482 -347.95438 0 351400 -347.95444 -347.95444 -2.7561791 -2.7261198 -3.677091 -1.8653264 -347.95444 0 351500 -347.95444 -347.95444 0.6790394 0.74561311 0.87430431 0.41720077 -347.95444 0 351600 -347.95444 -347.95444 -0.20217751 -0.57147507 -0.69948146 0.664424 -347.95444 0 351700 -347.95444 -347.95444 -0.12345759 -0.060493729 -0.073455125 -0.23642391 -347.95444 0 351800 -347.95444 -347.95444 0.010059687 -0.012128762 -0.0094554069 0.051763228 -347.95444 0 351900 -347.95444 -347.95444 0.0020545551 0.0075673156 0.0077254341 -0.0091290845 -347.95444 0 352000 -347.95444 -347.95444 -0.0015100247 -0.00065693084 0.00041237993 -0.0042855232 -347.95444 0 352100 -347.95444 -347.95444 -5.2281819e-06 -4.3459611e-06 -2.5703616e-06 -8.7682228e-06 -347.95444 0 352200 -347.95444 -347.95444 -2.9782843e-08 -2.5381887e-08 -1.058109e-08 -5.3385552e-08 -347.95444 0 352228 -347.95444 -347.95444 -2.4105232e-09 -7.8689072e-09 -3.8443457e-10 1.021772e-09 -347.95444 0 Loop time of 5.70608 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.951945615 -347.954436789 -347.954436789 Force two-norm initial, final = 0.967311 9.89808e-12 Force max component initial, final = 0.760742 9.63094e-12 Final line search alpha, max atom move = 1 9.63094e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.224 | 5.224 | 5.224 | 0.0 | 91.55 Neigh | 0.14746 | 0.14746 | 0.14746 | 0.0 | 2.58 Comm | 0.091764 | 0.091764 | 0.091764 | 0.0 | 1.61 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.01 Modify | 0.0019386 | 0.0019386 | 0.0019386 | 0.0 | 0.03 Other | | 0.2405 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 352228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352228 -348.04203 -348.04203 -145.26877 419.7242 -245.62454 -609.90596 -348.04203 0 352300 -348.04446 -348.04446 -24.322228 -11.109078 -50.147283 -11.710323 -348.04446 0 352400 -348.04451 -348.04451 2.0098109 0.54411779 -1.4021552 6.8874701 -348.04451 0 352500 -348.04451 -348.04451 -1.2222978 -0.023176918 -1.1713223 -2.4723942 -348.04451 0 352600 -348.04451 -348.04451 -0.14618007 0.35619437 -1.2992376 0.504503 -348.04451 0 352700 -348.04451 -348.04451 0.38428405 0.26855023 0.31733131 0.56697061 -348.04451 0 352800 -348.04451 -348.04451 -0.00088697313 -0.0080162973 0.0086055556 -0.0032501777 -348.04451 0 352900 -348.04451 -348.04451 0.0087584911 0.0018054075 0.011884289 0.012585777 -348.04451 0 353000 -348.04451 -348.04451 0.0049420831 0.0034385011 0.0051148683 0.0062728798 -348.04451 0 353100 -348.04451 -348.04451 -0.0047980723 -0.0057830934 -0.0021768418 -0.0064342817 -348.04451 0 353146 -348.04451 -348.04451 -0.0028997705 -0.0031255491 -0.0035443461 -0.0020294161 -348.04451 0 Loop time of 5.25881 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.042030083 -348.0445071 -348.0445071 Force two-norm initial, final = 0.979393 6.88424e-06 Force max component initial, final = 0.746678 4.33925e-06 Final line search alpha, max atom move = 1 4.33925e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7607 | 4.7607 | 4.7607 | 0.0 | 90.53 Neigh | 0.18836 | 0.18836 | 0.18836 | 0.0 | 3.58 Comm | 0.087601 | 0.087601 | 0.087601 | 0.0 | 1.67 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.01 Modify | 0.0017552 | 0.0017552 | 0.0017552 | 0.0 | 0.03 Other | | 0.22 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 119 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 : 353146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353146 -348.1222 -348.1222 -126.59945 417.89149 -261.75645 -535.93338 -348.1222 0 353200 -348.12411 -348.12411 -17.937537 -10.605235 -29.621499 -13.585876 -348.12411 0 353300 -348.12419 -348.12419 -2.6645472 -0.67354459 -2.8638893 -4.4562077 -348.12419 0 353400 -348.12419 -348.12419 -0.92646145 -1.7537754 -0.33449211 -0.69111688 -348.12419 0 353500 -348.12419 -348.12419 0.10546413 0.11512372 0.091729377 0.10953929 -348.12419 0 353600 -348.12419 -348.12419 0.0062014399 0.013548266 0.070414753 -0.065358699 -348.12419 0 353700 -348.12419 -348.12419 -0.0044893391 -0.013932063 0.011222165 -0.010758119 -348.12419 0 353800 -348.12419 -348.12419 -0.0080864192 -0.029761362 0.0028167071 0.0026853973 -348.12419 0 353900 -348.12419 -348.12419 -0.00054344003 0.0050437033 0.0019406519 -0.0086146753 -348.12419 0 354000 -348.12419 -348.12419 4.6702105e-05 0.00037141542 -0.0002488713 1.75622e-05 -348.12419 0 354100 -348.12419 -348.12419 -1.3773591e-07 -2.326145e-07 -5.7316637e-08 -1.2327659e-07 -348.12419 0 354200 -348.12419 -348.12419 -6.4545388e-11 -5.4674662e-10 -8.7281998e-10 1.2259304e-09 -348.12419 0 354203 -348.12419 -348.12419 -6.2658035e-09 -3.3256176e-09 -8.1288051e-09 -7.3429877e-09 -348.12419 0 Loop time of 7.15851 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122200121 -348.124188367 -348.124188367 Force two-norm initial, final = 0.912063 1.42695e-11 Force max component initial, final = 0.65601 9.95068e-12 Final line search alpha, max atom move = 1 9.95068e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5832 | 6.5832 | 6.5832 | 0.0 | 91.96 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 2.20 Comm | 0.12982 | 0.12982 | 0.12982 | 0.0 | 1.81 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.01 Modify | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 0.03 Other | | 0.2857 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 354203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354203 -348.1817 -348.1817 -92.690535 384.01323 -265.92583 -396.159 -348.1817 0 354300 -348.18284 -348.18284 8.541905 0.823287 15.808214 8.9942138 -348.18284 0 354400 -348.18284 -348.18284 0.33673803 -0.19770093 0.3551053 0.8528097 -348.18284 0 354500 -348.18285 -348.18285 0.29235192 -0.22654522 0.42957149 0.67402948 -348.18285 0 354600 -348.18285 -348.18285 0.15427033 0.21078396 0.090811996 0.16121503 -348.18285 0 354700 -348.18285 -348.18285 0.041457883 0.052101999 -0.080030876 0.15230253 -348.18285 0 354800 -348.18285 -348.18285 0.0091446213 0.0077185945 -0.0044951391 0.024210408 -348.18285 0 354900 -348.18285 -348.18285 -0.0014909153 -0.0028043573 5.2693913e-05 -0.0017210827 -348.18285 0 355000 -348.18285 -348.18285 8.7524332e-08 -1.1514663e-06 8.6412003e-07 5.4991925e-07 -348.18285 0 355002 -348.18285 -348.18285 2.0181651e-08 2.4338698e-08 1.7070058e-08 1.9136198e-08 -348.18285 0 Loop time of 15.4173 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181696353 -348.182845103 -348.182845103 Force two-norm initial, final = 0.763284 1.63675e-10 Force max component initial, final = 0.484851 3.09325e-11 Final line search alpha, max atom move = 1 3.09325e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 94.24 Neigh | 0.079915 | 0.079915 | 0.079915 | 0.0 | 0.52 Comm | 0.19343 | 0.19343 | 0.19343 | 0.0 | 1.25 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016789 | 0.0016789 | 0.0016789 | 0.0 | 0.01 Other | | 0.6134 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 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 : 355002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355002 -348.20992 -348.20992 -43.610028 316.4257 -257.42979 -189.826 -348.20992 0 355100 -348.21026 -348.21026 -4.9786957 -10.620081 -19.083956 14.767949 -348.21026 0 355200 -348.21027 -348.21027 1.1941977 2.0803929 1.2627224 0.23947775 -348.21027 0 355300 -348.21027 -348.21027 0.50115619 0.72843515 0.56927403 0.20575937 -348.21027 0 355400 -348.21027 -348.21027 0.081386226 -0.080092954 0.17586623 0.1483854 -348.21027 0 355500 -348.21027 -348.21027 0.01105969 0.00076924356 0.025292055 0.0071177728 -348.21027 0 355600 -348.21027 -348.21027 -0.0047839321 0.0012498024 -0.0060750288 -0.0095265698 -348.21027 0 355700 -348.21027 -348.21027 -0.0015625518 -0.0036747084 -0.0034567935 0.0024438465 -348.21027 0 355800 -348.21027 -348.21027 -0.0006254186 -0.00043845523 -0.00087804984 -0.00055975074 -348.21027 0 355879 -348.21027 -348.21027 2.1950061e-05 -0.00044872242 0.00051166787 2.9047316e-06 -348.21027 0 Loop time of 28.9061 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.209919949 -348.210265901 -348.210265901 Force two-norm initial, final = 0.55534 8.6651e-07 Force max component initial, final = 0.387228 6.26253e-07 Final line search alpha, max atom move = 1 6.26253e-07 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.768 | 26.768 | 26.768 | 0.0 | 92.60 Neigh | 0.55731 | 0.55731 | 0.55731 | 0.0 | 1.93 Comm | 0.48683 | 0.48683 | 0.48683 | 0.0 | 1.68 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019855 | 0.0019855 | 0.0019855 | 0.0 | 0.01 Other | | 1.092 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 355879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355879 -348.19878 -348.19878 20.074063 220.82487 -234.28419 73.68151 -348.19878 0 355900 -348.19889 -348.19889 6.9380976 11.811726 -5.2395676 14.242135 -348.19889 0 356000 -348.1989 -348.1989 -0.29852442 -3.3405668 1.2653297 1.1796638 -348.1989 0 356100 -348.1989 -348.1989 -0.46660415 -1.0294473 0.59739894 -0.96776405 -348.1989 0 356200 -348.1989 -348.1989 0.3791007 0.49452228 0.81818626 -0.17540645 -348.1989 0 356300 -348.1989 -348.1989 0.10489009 0.12400236 0.19197731 -0.0013094047 -348.1989 0 356400 -348.1989 -348.1989 0.058143027 0.088319763 0.092811664 -0.0067023472 -348.1989 0 356500 -348.1989 -348.1989 0.042554526 0.073701841 0.074704581 -0.020742844 -348.1989 0 356600 -348.1989 -348.1989 0.014148333 0.033357543 -0.0057261258 0.014813582 -348.1989 0 356700 -348.1989 -348.1989 -0.0039646885 -0.0077244135 -0.0095847349 0.0054150828 -348.1989 0 356800 -348.1989 -348.1989 0.00053826154 0.0028993659 0.0034459262 -0.0047305074 -348.1989 0 356826 -348.1989 -348.1989 -0.0005098649 -0.0012158671 -0.0013941261 0.0010803985 -348.1989 0 Loop time of 30.9573 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.198784944 -348.198903841 -348.198903841 Force two-norm initial, final = 0.406059 2.68711e-06 Force max component initial, final = 0.286694 1.70632e-06 Final line search alpha, max atom move = 1 1.70632e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.792 | 28.792 | 28.792 | 0.0 | 93.01 Neigh | 0.33658 | 0.33658 | 0.33658 | 0.0 | 1.09 Comm | 0.61319 | 0.61319 | 0.61319 | 0.0 | 1.98 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.01 Other | | 1.213 | | | 3.92 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: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 356826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356826 -348.14496 -348.14496 89.305467 104.82898 -200.40549 363.49291 -348.14496 0 356900 -348.14584 -348.14584 -1.582344 3.7806034 -9.7877287 1.2600934 -348.14584 0 357000 -348.14584 -348.14584 0.60535579 -2.7834542 4.0578634 0.54165814 -348.14584 0 357100 -348.14585 -348.14585 -0.2677244 0.058624879 -0.29101974 -0.57077834 -348.14585 0 357200 -348.14585 -348.14585 0.26628734 0.25146419 0.13061125 0.41678659 -348.14585 0 357300 -348.14585 -348.14585 -0.033605461 0.26015941 -0.049164189 -0.3118116 -348.14585 0 357400 -348.14585 -348.14585 -0.036240416 0.14480473 0.006105842 -0.25963182 -348.14585 0 357500 -348.14585 -348.14585 0.071597099 0.10261101 0.093319284 0.018861008 -348.14585 0 357600 -348.14585 -348.14585 0.034275888 0.056301994 0.014855438 0.031670233 -348.14585 0 357634 -348.14585 -348.14585 -0.026237462 -0.019707607 -0.018248237 -0.040756541 -348.14585 0 Loop time of 26.8048 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.144955522 -348.145845812 -348.145845812 Force two-norm initial, final = 0.540956 6.26461e-05 Force max component initial, final = 0.444816 4.98711e-05 Final line search alpha, max atom move = 1 4.98711e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.59 | 24.59 | 24.59 | 0.0 | 91.74 Neigh | 0.80192 | 0.80192 | 0.80192 | 0.0 | 2.99 Comm | 0.38484 | 0.38484 | 0.38484 | 0.0 | 1.44 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 1.026 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52187 ave 52187 max 52187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52187 Ave neighs/atom = 449.888 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 : 357634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357634 -348.05111 -348.05111 155.87356 -19.351448 -159.44198 646.41411 -348.05111 0 357700 -348.05367 -348.05367 -6.7724192 -2.7632988 -7.7688641 -9.7850946 -348.05367 0 357800 -348.05371 -348.05371 0.29618634 -0.82638655 3.220985 -1.5060394 -348.05371 0 357900 -348.05371 -348.05371 -0.14999322 0.60438747 -1.2071087 0.15274158 -348.05371 0 358000 -348.05371 -348.05371 -0.13360719 -0.16641986 -0.078104976 -0.15629672 -348.05371 0 358100 -348.05371 -348.05371 0.0037284213 0.037109228 0.023465836 -0.0493898 -348.05371 0 358200 -348.05371 -348.05371 -0.014452975 -0.057364652 0.022054624 -0.0080488975 -348.05371 0 358300 -348.05371 -348.05371 -0.031157785 -0.018381366 -0.038358922 -0.036733067 -348.05371 0 358400 -348.05371 -348.05371 -0.0048808072 -0.00073644871 -0.00046659314 -0.01343938 -348.05371 0 358500 -348.05371 -348.05371 -0.0045065555 -0.0021294079 -0.00058285067 -0.010807408 -348.05371 0 358542 -348.05371 -348.05371 0.0026156866 0.0003310324 -0.00048633152 0.0080023589 -348.05371 0 Loop time of 30.1946 on 1 procs for 908 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.051108953 -348.05371324 -348.05371324 Force two-norm initial, final = 0.848151 9.92298e-06 Force max component initial, final = 0.791107 9.79233e-06 Final line search alpha, max atom move = 1 9.79233e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.409 | 27.409 | 27.409 | 0.0 | 90.77 Neigh | 0.71102 | 0.71102 | 0.71102 | 0.0 | 2.35 Comm | 0.44703 | 0.44703 | 0.44703 | 0.0 | 1.48 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 1.625 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 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 : 358542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358542 -347.92523 -347.92523 212.17453 -135.21028 -116.99589 888.72976 -347.92523 0 358600 -347.92978 -347.92978 14.508328 5.0695318 8.2961511 30.159301 -347.92978 0 358700 -347.92996 -347.92996 -2.1398562 -2.7972654 -1.2788446 -2.3434585 -347.92996 0 358800 -347.92996 -347.92996 0.79773337 0.85655803 0.27654683 1.2600953 -347.92996 0 358900 -347.92996 -347.92996 -0.43385026 -0.29189432 -0.93574252 -0.073913926 -347.92996 0 359000 -347.92996 -347.92996 -0.23915933 -0.22967068 -0.27358606 -0.21422126 -347.92996 0 359100 -347.92996 -347.92996 0.10187337 0.26515897 0.16181989 -0.12135875 -347.92996 0 359200 -347.92996 -347.92996 0.0085571146 -0.052469215 -0.085037865 0.16317842 -347.92996 0 359300 -347.92996 -347.92996 0.11853043 0.26692123 0.059614578 0.029055463 -347.92996 0 359400 -347.92996 -347.92996 -0.097234227 -0.063285201 -0.15673826 -0.071679224 -347.92996 0 359500 -347.92996 -347.92996 -0.037102452 -0.001752337 0.010181248 -0.11973627 -347.92996 0 359503 -347.92996 -347.92996 -0.077086164 -0.10704747 -0.11785167 -0.0063593525 -347.92996 0 Loop time of 31.9485 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.925225123 -347.929961907 -347.929961907 Force two-norm initial, final = 1.15439 0.000195952 Force max component initial, final = 1.08784 0.00014429 Final line search alpha, max atom move = 1 0.00014429 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.42 | 29.42 | 29.42 | 0.0 | 92.09 Neigh | 0.84285 | 0.84285 | 0.84285 | 0.0 | 2.64 Comm | 0.4565 | 0.4565 | 0.4565 | 0.0 | 1.43 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.07 Other | | 1.206 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52156 ave 52156 max 52156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52156 Ave neighs/atom = 449.621 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359503 -347.77834 -347.77834 250.76339 -231.03999 -78.414114 1061.7443 -347.77834 0 359600 -347.78483 -347.78483 2.4477026 -17.096574 5.2362461 19.203435 -347.78483 0 359700 -347.7849 -347.7849 -0.79521903 -3.0645862 -3.1788922 3.8578213 -347.7849 0 359800 -347.7849 -347.7849 0.81062315 0.35078751 -0.32091454 2.4019965 -347.7849 0 359900 -347.78491 -347.78491 -0.15023641 -0.094916835 -0.22491339 -0.130879 -347.78491 0 360000 -347.78491 -347.78491 -0.18838659 -0.34245942 -0.25157612 0.02887578 -347.78491 0 360100 -347.78491 -347.78491 0.02113099 -0.043441046 -0.075029824 0.18186384 -347.78491 0 360200 -347.78491 -347.78491 0.024748303 0.088041761 0.10065192 -0.11444877 -347.78491 0 360300 -347.78491 -347.78491 -0.025688634 -0.026629048 -0.040023362 -0.010413492 -347.78491 0 360320 -347.78491 -347.78491 0.00033653966 -0.00019519736 0.0015943149 -0.00038949855 -347.78491 0 Loop time of 27.9701 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.77834284 -347.784906177 -347.784906177 Force two-norm initial, final = 1.38616 4.95867e-06 Force max component initial, final = 1.2999 1.95242e-06 Final line search alpha, max atom move = 1 1.95242e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 88.79 Neigh | 1.3653 | 1.3653 | 1.3653 | 0.0 | 4.88 Comm | 0.53267 | 0.53267 | 0.53267 | 0.0 | 1.90 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.08 Other | | 1.214 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 148 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 : 360320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360320 -347.62187 -347.62187 271.34198 -299.42173 -47.317941 1160.7656 -347.62187 0 360400 -347.62942 -347.62942 -5.7761538 -9.1925172 -1.4149742 -6.7209701 -347.62942 0 360500 -347.62947 -347.62947 -0.092085357 -0.30454008 0.35352004 -0.32523603 -347.62947 0 360600 -347.62947 -347.62947 0.56706623 1.088462 1.1411543 -0.5284176 -347.62947 0 360700 -347.62947 -347.62947 0.054541512 0.16850571 -0.085366811 0.08048564 -347.62947 0 360800 -347.62947 -347.62947 0.094715653 0.069414146 0.39185483 -0.17712202 -347.62947 0 360900 -347.62947 -347.62947 0.014457926 0.081948934 0.070680117 -0.10925527 -347.62947 0 361000 -347.62947 -347.62947 0.076988717 0.10260646 0.092536121 0.035823565 -347.62947 0 361072 -347.62947 -347.62947 -0.01894243 -0.0064821527 -0.036047734 -0.014297404 -347.62947 0 Loop time of 25.1776 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.621869339 -347.629468404 -347.629468404 Force two-norm initial, final = 1.52486 7.59232e-05 Force max component initial, final = 1.42153 4.41567e-05 Final line search alpha, max atom move = 1 4.41567e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.876 | 22.876 | 22.876 | 0.0 | 90.86 Neigh | 0.90766 | 0.90766 | 0.90766 | 0.0 | 3.61 Comm | 0.25998 | 0.25998 | 0.25998 | 0.0 | 1.03 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.09 Other | | 1.111 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 361072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361072 -347.46586 -347.46586 275.48147 -336.10685 -22.779937 1185.3312 -347.46586 0 361100 -347.47308 -347.47308 -20.363297 -31.274036 -30.10333 0.28747537 -347.47308 0 361200 -347.47355 -347.47355 -1.716508 -0.88612638 -0.55171811 -3.7116795 -347.47355 0 361300 -347.47356 -347.47356 -2.9165919 -2.5532136 -4.7113562 -1.4852059 -347.47356 0 361400 -347.47357 -347.47357 1.0951034 1.8664314 0.83042097 0.58845789 -347.47357 0 361500 -347.47357 -347.47357 0.3498367 -0.12556332 0.72430324 0.45077017 -347.47357 0 361600 -347.47357 -347.47357 -0.11918558 -0.19376361 0.031906175 -0.1956993 -347.47357 0 361700 -347.47357 -347.47357 -0.035245944 -0.15360667 -0.05929495 0.10716379 -347.47357 0 361800 -347.47357 -347.47357 -0.065271663 -0.13148808 0.3632404 -0.42756731 -347.47357 0 361900 -347.47357 -347.47357 -0.0029265198 0.012145888 -0.029675299 0.0087498514 -347.47357 0 362000 -347.47357 -347.47357 0.0095579551 0.0060868245 -0.011116855 0.033703896 -347.47357 0 362100 -347.47357 -347.47357 -0.0062940965 -0.0086851543 -0.0093884827 -0.0008086526 -347.47357 0 362200 -347.47357 -347.47357 0.00033544472 0.0005061348 0.00053642701 -3.6227644e-05 -347.47357 0 362300 -347.47357 -347.47357 -2.3507509e-05 -6.9009319e-05 0.00062262324 -0.00062413645 -347.47357 0 362317 -347.47357 -347.47357 1.7986087e-05 0.00010321039 1.2602148e-05 -6.1854282e-05 -347.47357 0 Loop time of 41.1529 on 1 procs for 1245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.465859971 -347.473566157 -347.473566157 Force two-norm initial, final = 1.56487 2.3603e-07 Force max component initial, final = 1.45206 1.26505e-07 Final line search alpha, max atom move = 1 1.26505e-07 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.827 | 37.827 | 37.827 | 0.0 | 91.92 Neigh | 0.99186 | 0.99186 | 0.99186 | 0.0 | 2.41 Comm | 0.80279 | 0.80279 | 0.80279 | 0.0 | 1.95 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.00 Modify | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.06 Other | | 1.507 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 99 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362317 -347.31822 -347.31822 264.07202 -346.015 -5.6011578 1143.8322 -347.31822 0 362400 -347.32513 -347.32513 -3.4395384 48.59971 -21.274085 -37.64424 -347.32513 0 362500 -347.32523 -347.32523 -1.2035687 -0.75626999 -2.7558231 -0.098612912 -347.32523 0 362600 -347.32524 -347.32524 -0.065811831 0.37838757 -1.1465662 0.5707431 -347.32524 0 362700 -347.32524 -347.32524 -0.014777431 0.00098689415 -0.01586483 -0.029454356 -347.32524 0 362770 -347.32524 -347.32524 0.024566952 0.030508474 0.024320137 0.018872244 -347.32524 0 Loop time of 15.637 on 1 procs for 453 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.318215257 -347.325235886 -347.325235886 Force two-norm initial, final = 1.51649 5.38611e-05 Force max component initial, final = 1.40167 3.74055e-05 Final line search alpha, max atom move = 1 3.74055e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 88.60 Neigh | 0.84021 | 0.84021 | 0.84021 | 0.0 | 5.37 Comm | 0.34103 | 0.34103 | 0.34103 | 0.0 | 2.18 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.00 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.01 Other | | 0.5995 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 362770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362770 -347.18473 -347.18473 241.31791 -331.17177 5.3297401 1049.7958 -347.18473 0 362800 -347.19022 -347.19022 0.46302427 -30.580344 5.1593735 26.810043 -347.19022 0 362900 -347.19054 -347.19054 0.7332386 -2.3888461 0.22032254 4.3682394 -347.19054 0 363000 -347.19055 -347.19055 -2.3731207 -1.3154321 -2.9192811 -2.8846489 -347.19055 0 363100 -347.19055 -347.19055 1.37447 2.4774008 1.7496141 -0.1036048 -347.19055 0 363200 -347.19055 -347.19055 -0.084471278 -0.2282586 -0.17508211 0.14992687 -347.19055 0 363300 -347.19055 -347.19055 -0.00037794613 -0.0012887081 0.018979681 -0.018824812 -347.19055 0 Loop time of 18.3262 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.184728947 -347.190550412 -347.190550412 Force two-norm initial, final = 1.39616 5.37639e-05 Force max component initial, final = 1.28684 2.32704e-05 Final line search alpha, max atom move = 1 2.32704e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.114 | 16.114 | 16.114 | 0.0 | 87.93 Neigh | 1.1379 | 1.1379 | 1.1379 | 0.0 | 6.21 Comm | 0.43154 | 0.43154 | 0.43154 | 0.0 | 2.35 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.12 Other | | 0.6208 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 363300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363300 -347.06948 -347.06948 210.62946 -296.62667 10.867419 917.64762 -347.06948 0 363400 -347.07387 -347.07387 -9.1311409 0.91769106 -17.931709 -10.379405 -347.07387 0 363500 -347.07387 -347.07387 -1.4125862 -1.5291024 -1.9368203 -0.77183573 -347.07387 0 363600 -347.07387 -347.07387 -0.78144545 -0.29422859 -2.2981353 0.2480275 -347.07387 0 363700 -347.07387 -347.07387 -0.018731126 0.15374433 -0.001079626 -0.20885809 -347.07387 0 363800 -347.07387 -347.07387 -0.011586753 -0.01513945 -0.027655217 0.0080344085 -347.07387 0 363805 -347.07387 -347.07387 0.0014750767 0.0094373478 0.0037754776 -0.0087875953 -347.07387 0 Loop time of 16.9592 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.069478269 -347.073873887 -347.073873887 Force two-norm initial, final = 1.22268 2.18622e-05 Force max component initial, final = 1.12519 1.15767e-05 Final line search alpha, max atom move = 1 1.15767e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.532 | 15.532 | 15.532 | 0.0 | 91.58 Neigh | 0.51654 | 0.51654 | 0.51654 | 0.0 | 3.05 Comm | 0.31805 | 0.31805 | 0.31805 | 0.0 | 1.88 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.01 Other | | 0.5915 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 363805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363805 -346.97519 -346.97519 172.6942 -250.83826 12.056847 756.86402 -346.97519 0 363900 -346.97815 -346.97815 -1.7946552 -9.0275285 7.4030102 -3.7594475 -346.97815 0 364000 -346.97816 -346.97816 -0.72791324 -1.5639524 0.80424955 -1.4240369 -346.97816 0 364100 -346.97816 -346.97816 1.52798 0.23746204 1.9785883 2.3678898 -346.97816 0 364200 -346.97816 -346.97816 0.44092082 0.1879231 0.84604643 0.28879292 -346.97816 0 364300 -346.97816 -346.97816 -0.301104 -0.36087359 -0.4023133 -0.14012513 -346.97816 0 364400 -346.97816 -346.97816 0.005258812 -0.0037575876 -0.069872856 0.089406879 -346.97816 0 364412 -346.97816 -346.97816 -0.020565402 -0.031867736 -0.03990299 0.010074519 -346.97816 0 Loop time of 20.4973 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.97518838 -346.978161413 -346.978161413 Force two-norm initial, final = 1.01058 6.4756e-05 Force max component initial, final = 0.92829 4.89488e-05 Final line search alpha, max atom move = 1 4.89488e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 89.56 Neigh | 0.74162 | 0.74162 | 0.74162 | 0.0 | 3.62 Comm | 0.45467 | 0.45467 | 0.45467 | 0.0 | 2.22 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 0.9425 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 364412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364412 -346.90364 -346.90364 130.93492 -192.83206 9.7984292 575.8384 -346.90364 0 364500 -346.90535 -346.90535 7.2924211 -12.381783 18.310623 15.948424 -346.90535 0 364600 -346.90537 -346.90537 -1.0322853 -1.8822792 -0.65407242 -0.56050422 -346.90537 0 364700 -346.90537 -346.90537 -0.41152346 -0.91278671 0.47802769 -0.79981135 -346.90537 0 364800 -346.90537 -346.90537 -0.76701867 -0.12510359 -0.80111458 -1.3748378 -346.90537 0 364900 -346.90537 -346.90537 0.080926392 0.089388593 0.18300327 -0.029612689 -346.90537 0 365000 -346.90537 -346.90537 0.0027881607 0.002787883 0.00093263009 0.0046439691 -346.90537 0 365100 -346.90537 -346.90537 -0.00036095798 -0.00071688746 -0.00026233612 -0.00010365037 -346.90537 0 365200 -346.90537 -346.90537 -8.078111e-10 -1.8431928e-08 -8.191702e-09 2.4200197e-08 -346.90537 0 365264 -346.90537 -346.90537 -7.4279989e-09 -1.5186069e-08 5.4445407e-10 -7.6423815e-09 -346.90537 0 Loop time of 28.1848 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.903641495 -346.905368148 -346.905368148 Force two-norm initial, final = 0.769695 2.12419e-11 Force max component initial, final = 0.706421 1.86347e-11 Final line search alpha, max atom move = 1 1.86347e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 92.30 Neigh | 0.58376 | 0.58376 | 0.58376 | 0.0 | 2.07 Comm | 0.51371 | 0.51371 | 0.51371 | 0.0 | 1.82 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 0.01 Other | | 1.071 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 365264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365264 -346.85589 -346.85589 88.446015 -128.84983 7.9019179 386.28596 -346.85589 0 365300 -346.85662 -346.85662 -10.004846 -27.743007 -31.44801 29.176479 -346.85662 0 365400 -346.85668 -346.85668 1.4780543 1.8830786 2.7180443 -0.16696015 -346.85668 0 365500 -346.85668 -346.85668 -0.0042441176 0.51818217 0.16391306 -0.69482758 -346.85668 0 365600 -346.85668 -346.85668 -0.62374124 -0.2747517 -0.39420359 -1.2022684 -346.85668 0 365700 -346.85668 -346.85668 -0.10747604 -0.051923018 -0.00070894809 -0.26979615 -346.85668 0 365800 -346.85668 -346.85668 0.060224799 0.2290815 0.06903161 -0.11743872 -346.85668 0 365900 -346.85668 -346.85668 -0.020762178 0.013049586 0.0055453263 -0.080881447 -346.85668 0 365937 -346.85668 -346.85668 -0.015185337 -0.078957008 -0.017718383 0.05111938 -346.85668 0 Loop time of 22.4735 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.85589425 -346.85667806 -346.85667806 Force two-norm initial, final = 0.516208 0.000118453 Force max component initial, final = 0.473965 9.68958e-05 Final line search alpha, max atom move = 1 9.68958e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.639 | 20.639 | 20.639 | 0.0 | 91.84 Neigh | 0.72131 | 0.72131 | 0.72131 | 0.0 | 3.21 Comm | 0.2147 | 0.2147 | 0.2147 | 0.0 | 0.96 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0015247 | 0.0015247 | 0.0015247 | 0.0 | 0.01 Other | | 0.8963 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 365937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365937 -346.83256 -346.83256 43.247678 -64.153949 4.8106489 189.08633 -346.83256 0 366000 -346.83276 -346.83276 3.8375167 6.8501132 2.8544129 1.8080238 -346.83276 0 366100 -346.83276 -346.83276 1.4868916 1.4470206 2.335833 0.67782133 -346.83276 0 366200 -346.83276 -346.83276 -0.57325828 0.26816732 -1.9339069 -0.054035238 -346.83276 0 366300 -346.83276 -346.83276 0.06823501 0.17675251 0.090337879 -0.062385358 -346.83276 0 366400 -346.83276 -346.83276 -0.000257226 -0.023853244 0.024787498 -0.0017059317 -346.83276 0 366500 -346.83276 -346.83276 0.0060441646 0.0026580305 0.0041255818 0.011348881 -346.83276 0 366600 -346.83276 -346.83276 9.8225144e-05 0.00088742084 -0.00096016658 0.00036742117 -346.83276 0 366700 -346.83276 -346.83276 4.6613048e-07 -1.1012362e-07 -1.2977042e-06 2.8062193e-06 -346.83276 0 366718 -346.83276 -346.83276 -8.7408782e-08 2.278227e-07 -3.5457907e-07 -1.3546997e-07 -346.83276 0 Loop time of 25.5686 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.832562007 -346.832763016 -346.832763016 Force two-norm initial, final = 0.253644 5.45552e-10 Force max component initial, final = 0.232033 4.35131e-10 Final line search alpha, max atom move = 1 4.35131e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.687 | 23.687 | 23.687 | 0.0 | 92.64 Neigh | 0.36227 | 0.36227 | 0.36227 | 0.0 | 1.42 Comm | 0.43621 | 0.43621 | 0.43621 | 0.0 | 1.71 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.022044 | 0.022044 | 0.022044 | 0.0 | 0.09 Other | | 1.061 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 366718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366718 -346.83389 -346.83389 -1.5508993 3.3855092 0.19159542 -8.2298027 -346.83389 0 366800 -346.83391 -346.83391 1.2582344 0.36509345 2.9039218 0.50568789 -346.83391 0 366900 -346.83391 -346.83391 -0.6072915 -0.2693926 -1.794566 0.24208413 -346.83391 0 367000 -346.83391 -346.83391 -0.52972038 -0.23513706 -0.57698933 -0.77703476 -346.83391 0 367100 -346.83391 -346.83391 0.74929736 1.1681714 0.31226999 0.76745068 -346.83391 0 367200 -346.83391 -346.83391 -0.08191464 -0.083399851 -0.046490865 -0.1158532 -346.83391 0 367300 -346.83391 -346.83391 -0.027190115 -0.015590356 -0.026610868 -0.039369121 -346.83391 0 367400 -346.83391 -346.83391 0.026918407 -0.021395288 0.029788948 0.072361561 -346.83391 0 367500 -346.83391 -346.83391 0.0092883388 0.005230418 0.0028661344 0.019768464 -346.83391 0 367574 -346.83391 -346.83391 0.00085911544 -0.0062979385 0.0029595696 0.0059157152 -346.83391 0 Loop time of 27.682 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.833894155 -346.833910659 -346.833910659 Force two-norm initial, final = 0.0215595 1.34516e-05 Force max component initial, final = 0.0100996 7.72878e-06 Final line search alpha, max atom move = 1 7.72878e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.741 | 25.741 | 25.741 | 0.0 | 92.99 Neigh | 0.053464 | 0.053464 | 0.053464 | 0.0 | 0.19 Comm | 0.33757 | 0.33757 | 0.33757 | 0.0 | 1.22 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0018981 | 0.0018981 | 0.0018981 | 0.0 | 0.01 Other | | 1.547 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 367574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367574 -346.85985 -346.85985 -47.182825 68.184906 -5.283831 -204.44955 -346.85985 0 367600 -346.86007 -346.86007 1.388674 2.616328 -0.64341465 2.1931088 -346.86007 0 367700 -346.86008 -346.86008 2.2278566 1.9456225 1.3154073 3.42254 -346.86008 0 367800 -346.86009 -346.86009 -0.2900421 0.79920548 0.42335253 -2.0926843 -346.86009 0 367900 -346.86009 -346.86009 0.6372689 0.032990115 -0.71435148 2.5931681 -346.86009 0 368000 -346.86009 -346.86009 -0.41981413 -0.29455266 -0.19709215 -0.76779758 -346.86009 0 368100 -346.86009 -346.86009 0.0016581043 -0.010328155 0.0060057577 0.0092967097 -346.86009 0 368200 -346.86009 -346.86009 0.0034339362 0.0021555865 0.0018072589 0.0063389634 -346.86009 0 368300 -346.86009 -346.86009 -2.2758007e-06 -3.9750774e-05 5.7890505e-05 -2.4967133e-05 -346.86009 0 368382 -346.86009 -346.86009 3.1379005e-08 2.0769595e-08 3.7960873e-08 3.5406548e-08 -346.86009 0 Loop time of 26.3528 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.8598519 -346.860086608 -346.860086608 Force two-norm initial, final = 0.273543 9.85909e-11 Force max component initial, final = 0.250899 4.65832e-11 Final line search alpha, max atom move = 1 4.65832e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.204 | 24.204 | 24.204 | 0.0 | 91.85 Neigh | 0.36075 | 0.36075 | 0.36075 | 0.0 | 1.37 Comm | 0.47087 | 0.47087 | 0.47087 | 0.0 | 1.79 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.08 Other | | 1.295 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 368382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368382 -346.91011 -346.91011 -90.042493 130.58935 -8.5761383 -392.14069 -346.91011 0 368400 -346.91083 -346.91083 18.043968 -13.368676 23.841658 43.658921 -346.91083 0 368500 -346.91093 -346.91093 0.0087749658 -7.0683544 5.3089982 1.7856811 -346.91093 0 368600 -346.91094 -346.91094 0.97524938 1.9291011 1.124373 -0.12772597 -346.91094 0 368700 -346.91094 -346.91094 -0.27218793 -0.21257075 -0.48195455 -0.1220385 -346.91094 0 368800 -346.91094 -346.91094 0.083711575 -0.017914132 -0.057314816 0.32636367 -346.91094 0 368900 -346.91094 -346.91094 0.033723322 -0.045467199 0.079655952 0.066981214 -346.91094 0 369000 -346.91094 -346.91094 -0.001290838 -0.003369579 -0.0012419397 0.00073900468 -346.91094 0 369100 -346.91094 -346.91094 -5.7784669e-07 2.2678631e-08 -1.0366187e-06 -7.1959997e-07 -346.91094 0 369200 -346.91094 -346.91094 1.3320234e-07 1.5937569e-07 1.022658e-07 1.3796554e-07 -346.91094 0 369270 -346.91094 -346.91094 -1.3324521e-08 -4.8540305e-10 -3.897078e-08 -5.1738138e-10 -346.91094 0 Loop time of 29.4791 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.910107261 -346.910941544 -346.910941544 Force two-norm initial, final = 0.523843 5.38849e-11 Force max component initial, final = 0.481202 4.78173e-11 Final line search alpha, max atom move = 1 4.78173e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.752 | 26.752 | 26.752 | 0.0 | 90.75 Neigh | 0.98734 | 0.98734 | 0.98734 | 0.0 | 3.35 Comm | 0.46294 | 0.46294 | 0.46294 | 0.0 | 1.57 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019641 | 0.0019641 | 0.0019641 | 0.0 | 0.01 Other | | 1.274 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 369270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369270 -346.98403 -346.98403 -129.50981 189.55974 -9.9883345 -568.10085 -346.98403 0 369300 -346.98561 -346.98561 65.665567 1.2131674 65.815957 129.96758 -346.98561 0 369400 -346.98578 -346.98578 13.167424 13.183245 3.5405007 22.778526 -346.98578 0 369500 -346.9858 -346.9858 -1.2759601 -1.8995619 -3.4975332 1.5692148 -346.9858 0 369600 -346.9858 -346.9858 1.6480649 1.5838567 0.48992601 2.8704121 -346.9858 0 369700 -346.9858 -346.9858 1.1003681 1.1594028 1.9828185 0.15888308 -346.9858 0 369800 -346.9858 -346.9858 0.0061103392 0.029665194 0.050842773 -0.062176949 -346.9858 0 369900 -346.9858 -346.9858 0.022154404 0.010449781 0.0068364219 0.049177009 -346.9858 0 369902 -346.9858 -346.9858 0.0002864099 0.0016686572 0.0014289232 -0.0022383506 -346.9858 0 Loop time of 21.9428 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.984030584 -346.98579867 -346.98579867 Force two-norm initial, final = 0.758939 8.8858e-06 Force max component initial, final = 0.697039 2.7465e-06 Final line search alpha, max atom move = 1 2.7465e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.217 | 19.217 | 19.217 | 0.0 | 87.58 Neigh | 1.3924 | 1.3924 | 1.3924 | 0.0 | 6.35 Comm | 0.39068 | 0.39068 | 0.39068 | 0.0 | 1.78 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.01 Other | | 0.9406 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 150 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369902 -347.08043 -347.08043 -166.43949 240.47242 -9.9561027 -729.83479 -347.08043 0 370000 -347.08334 -347.08334 20.510736 -4.2155181 31.599339 34.148388 -347.08334 0 370100 -347.08339 -347.08339 -0.15788067 2.0251068 -0.042133666 -2.4566151 -347.08339 0 370200 -347.08339 -347.08339 0.53970122 1.2075618 0.36410444 0.047437458 -347.08339 0 370300 -347.08339 -347.08339 -0.24704077 -0.019200741 -0.54538321 -0.17653835 -347.08339 0 370400 -347.08339 -347.08339 -0.28312995 0.21857878 -0.30200697 -0.76596166 -347.08339 0 370500 -347.0834 -347.0834 0.011586665 0.020940464 0.042699732 -0.028880199 -347.0834 0 370600 -347.0834 -347.0834 -0.00017939089 -0.00030005133 -1.1586056e-05 -0.00022653527 -347.0834 0 370700 -347.0834 -347.0834 1.9773213e-07 8.3461694e-07 -4.2240178e-07 1.8098124e-07 -347.0834 0 370714 -347.0834 -347.0834 -7.770424e-07 -1.087888e-07 -3.4392713e-07 -1.8784113e-06 -347.0834 0 Loop time of 27.5972 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.0804315 -347.083395012 -347.083395012 Force two-norm initial, final = 0.973855 5.92231e-09 Force max component initial, final = 0.895322 2.30448e-09 Final line search alpha, max atom move = 1 2.30448e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.907 | 24.907 | 24.907 | 0.0 | 90.25 Neigh | 1.1122 | 1.1122 | 1.1122 | 0.0 | 4.03 Comm | 0.31743 | 0.31743 | 0.31743 | 0.0 | 1.15 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.018111 | 0.018111 | 0.018111 | 0.0 | 0.07 Other | | 1.242 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 370714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370714 -347.19744 -347.19744 -199.19261 280.18398 -8.6277521 -869.13406 -347.19744 0 370800 -347.20169 -347.20169 26.437925 19.933166 16.718383 42.662227 -347.20169 0 370900 -347.20174 -347.20174 -2.9793842 -1.6256561 -2.3914364 -4.9210599 -347.20174 0 371000 -347.20174 -347.20174 -1.671766 -0.81667128 -1.1847494 -3.0138775 -347.20174 0 371100 -347.20174 -347.20174 -0.080265491 0.54183585 -0.2438981 -0.53873422 -347.20174 0 371200 -347.20174 -347.20174 -0.098661648 -0.12590436 0.023459275 -0.19353985 -347.20174 0 371300 -347.20174 -347.20174 0.047267828 0.067065768 0.0951659 -0.020428184 -347.20174 0 371400 -347.20174 -347.20174 -0.035056302 -0.059885022 -0.067756328 0.022472443 -347.20174 0 371500 -347.20174 -347.20174 6.7707185e-05 -0.00085562342 0.00040994538 0.0006487996 -347.20174 0 371600 -347.20174 -347.20174 -1.1694472e-05 -0.00020566904 0.00010784079 6.2744835e-05 -347.20174 0 371700 -347.20174 -347.20174 -1.4831899e-06 -1.4697795e-06 -1.7063972e-06 -1.2733931e-06 -347.20174 0 371704 -347.20174 -347.20174 1.6180505e-06 2.063563e-06 4.5217125e-06 -1.731124e-06 -347.20174 0 Loop time of 32.9634 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.197440984 -347.201741136 -347.201741136 Force two-norm initial, final = 1.15771 7.32452e-09 Force max component initial, final = 1.06597 5.54466e-09 Final line search alpha, max atom move = 1 5.54466e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.228 | 30.228 | 30.228 | 0.0 | 91.70 Neigh | 0.78931 | 0.78931 | 0.78931 | 0.0 | 2.39 Comm | 0.43885 | 0.43885 | 0.43885 | 0.0 | 1.33 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0021975 | 0.0021975 | 0.0021975 | 0.0 | 0.01 Other | | 1.505 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 85 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371704 -347.33215 -347.33215 -225.59673 307.6207 -2.7693593 -981.64152 -347.33215 0 371800 -347.33775 -347.33775 17.299577 36.296485 21.561972 -5.9597268 -347.33775 0 371900 -347.33777 -347.33777 0.89121142 1.4542895 2.5438671 -1.3245224 -347.33777 0 372000 -347.33777 -347.33777 -0.50083428 -0.52811606 -0.66339068 -0.31099609 -347.33777 0 372100 -347.33777 -347.33777 -0.087894991 -0.59106018 -0.030309847 0.35768506 -347.33777 0 372200 -347.33777 -347.33777 0.019235113 0.014632115 -0.027979839 0.071053064 -347.33777 0 372300 -347.33777 -347.33777 -0.0010404152 0.0159976 -0.0086215443 -0.010497301 -347.33777 0 372400 -347.33777 -347.33777 -3.7610753e-05 0.0020206366 -0.0008353498 -0.001298119 -347.33777 0 372500 -347.33777 -347.33777 3.4730555e-07 6.5470699e-07 5.0823299e-07 -1.2102332e-07 -347.33777 0 372583 -347.33777 -347.33777 -6.986334e-09 -9.039685e-09 -3.2885798e-09 -8.6307373e-09 -347.33777 0 Loop time of 29.273 on 1 procs for 879 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.332151173 -347.337767149 -347.337767149 Force two-norm initial, final = 1.30465 1.75151e-11 Force max component initial, final = 1.20363 1.10785e-11 Final line search alpha, max atom move = 1 1.10785e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 90.34 Neigh | 0.80106 | 0.80106 | 0.80106 | 0.0 | 2.74 Comm | 0.64568 | 0.64568 | 0.64568 | 0.0 | 2.21 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.018217 | 0.018217 | 0.018217 | 0.0 | 0.06 Other | | 1.363 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372583 -347.4803 -347.4803 -243.68864 318.37597 8.203355 -1057.6453 -347.4803 0 372600 -347.486 -347.486 76.127378 -20.418153 171.76415 77.036137 -347.486 0 372700 -347.48693 -347.48693 -3.9938962 -2.3708863 -11.040361 1.4295591 -347.48693 0 372800 -347.48697 -347.48697 3.7817365 2.552199 4.4401256 4.352885 -347.48697 0 372900 -347.48697 -347.48697 -0.27868448 -0.087407502 -0.73887769 -0.0097682566 -347.48697 0 373000 -347.48697 -347.48697 0.09246711 -0.032062153 -0.032794981 0.34225847 -347.48697 0 373100 -347.48697 -347.48697 0.061232198 -0.082170391 0.088820748 0.17704624 -347.48697 0 373200 -347.48697 -347.48697 0.020360061 -0.01169182 0.085608977 -0.012836975 -347.48697 0 373300 -347.48697 -347.48697 -0.0093851506 0.0089600456 -0.029731502 -0.0073839957 -347.48697 0 373347 -347.48697 -347.48697 0.014613137 0.028635913 -0.0017975081 0.017001005 -347.48697 0 Loop time of 25.7825 on 1 procs for 764 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.480298903 -347.486971739 -347.486971739 Force two-norm initial, final = 1.40157 4.61964e-05 Force max component initial, final = 1.29643 3.50823e-05 Final line search alpha, max atom move = 1 3.50823e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 89.64 Neigh | 0.96209 | 0.96209 | 0.96209 | 0.0 | 3.73 Comm | 0.46622 | 0.46622 | 0.46622 | 0.0 | 1.81 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.022049 | 0.022049 | 0.022049 | 0.0 | 0.09 Other | | 1.222 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 373347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373347 -347.63587 -347.63587 -253.71534 305.83374 22.63806 -1089.6178 -347.63587 0 373400 -347.64291 -347.64291 -111.49492 -132.63216 -65.159804 -136.6928 -347.64291 0 373500 -347.64311 -347.64311 -3.9376712 -1.0251589 -5.5886363 -5.1992183 -347.64311 0 373600 -347.64311 -347.64311 -0.3244925 -0.15670969 -1.0572097 0.24044189 -347.64311 0 373700 -347.64311 -347.64311 -0.01137103 -1.5677358 2.2254027 -0.69177995 -347.64311 0 373800 -347.64311 -347.64311 0.26533297 0.1998838 0.11747701 0.47863811 -347.64311 0 373900 -347.64311 -347.64311 -0.24193437 -0.27378803 -0.15233127 -0.29968381 -347.64311 0 374000 -347.64311 -347.64311 -0.18770111 -0.17038581 -0.21871696 -0.17400055 -347.64311 0 374073 -347.64311 -347.64311 0.032572087 0.031225028 0.037819155 0.028672077 -347.64311 0 Loop time of 24.2732 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.635866674 -347.643111747 -347.643111747 Force two-norm initial, final = 1.43722 7.746e-05 Force max component initial, final = 1.3352 4.63316e-05 Final line search alpha, max atom move = 1 4.63316e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 91.46 Neigh | 0.60751 | 0.60751 | 0.60751 | 0.0 | 2.50 Comm | 0.31818 | 0.31818 | 0.31818 | 0.0 | 1.31 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.01 Other | | 1.146 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 374073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374073 -347.79088 -347.79088 -252.12932 268.14949 44.317533 -1068.855 -347.79088 0 374100 -347.79736 -347.79736 -25.1057 6.0856827 -46.067678 -35.335104 -347.79736 0 374200 -347.79796 -347.79796 9.7785761 12.147316 16.331743 0.85666929 -347.79796 0 374300 -347.79797 -347.79797 0.72631905 1.523805 1.82478 -1.1696278 -347.79797 0 374400 -347.79797 -347.79797 1.6408338 -0.57592533 -0.5004869 5.9989136 -347.79797 0 374500 -347.79797 -347.79797 0.22132113 -0.179176 -0.19537605 1.0385154 -347.79797 0 374600 -347.79797 -347.79797 -0.34179017 -0.55584055 -0.1552751 -0.31425486 -347.79797 0 374700 -347.79797 -347.79797 0.011245032 -0.031171989 0.25062097 -0.18571389 -347.79797 0 374800 -347.79797 -347.79797 0.14454843 0.19185488 0.24140989 0.00038051426 -347.79797 0 374900 -347.79797 -347.79797 0.0091522285 0.013313639 0.0063114621 0.0078315849 -347.79797 0 375000 -347.79797 -347.79797 0.0069917408 0.0089414618 0.0089435285 0.0030902322 -347.79797 0 375100 -347.79797 -347.79797 -0.00052897686 -0.00060576132 -0.0010141178 3.2948561e-05 -347.79797 0 375128 -347.79797 -347.79797 -3.1322479e-06 -0.00046684553 0.00037916763 7.8281158e-05 -347.79797 0 Loop time of 35.6958 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.790880068 -347.797971862 -347.797971862 Force two-norm initial, final = 1.40109 9.60607e-07 Force max component initial, final = 1.30934 5.71575e-07 Final line search alpha, max atom move = 1 5.71575e-07 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.411 | 32.411 | 32.411 | 0.0 | 90.80 Neigh | 1.3359 | 1.3359 | 1.3359 | 0.0 | 3.74 Comm | 0.44266 | 0.44266 | 0.44266 | 0.0 | 1.24 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.022766 | 0.022766 | 0.022766 | 0.0 | 0.06 Other | | 1.483 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375128 -347.93542 -347.93542 -231.71663 206.42672 74.660409 -976.23701 -347.93542 0 375200 -347.94131 -347.94131 -51.091078 -11.643048 -78.546975 -63.083209 -347.94131 0 375300 -347.94148 -347.94148 -1.4327429 -2.8962345 -11.836183 10.434188 -347.94148 0 375400 -347.94149 -347.94149 2.2383142 1.4342995 0.86647893 4.4141641 -347.94149 0 375500 -347.94149 -347.94149 -0.09100931 -0.64488072 0.54227299 -0.17042021 -347.94149 0 375600 -347.94149 -347.94149 -0.12536921 -0.22395508 -0.062606407 -0.089546133 -347.94149 0 375700 -347.94149 -347.94149 -0.063656635 -0.029270682 -0.17850461 0.016805384 -347.94149 0 375800 -347.94149 -347.94149 -0.20778711 -0.22877768 -0.0923841 -0.30219956 -347.94149 0 375900 -347.94149 -347.94149 0.17062784 0.63339636 0.018517132 -0.14002997 -347.94149 0 376000 -347.94149 -347.94149 -0.33168749 -0.039703725 -1.0028274 0.047468683 -347.94149 0 376100 -347.94149 -347.94149 -0.30447495 -0.18531033 -0.39409054 -0.33402398 -347.94149 0 376200 -347.94149 -347.94149 -0.16023622 -0.32995381 -0.41322839 0.26247354 -347.94149 0 376300 -347.94149 -347.94149 0.063978574 0.080803833 0.079736277 0.03139561 -347.94149 0 376332 -347.94149 -347.94149 0.034409843 0.051141053 0.049597056 0.0024914191 -347.94149 0 Loop time of 40.1744 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.935417333 -347.941488916 -347.941488916 Force two-norm initial, final = 1.27254 8.81876e-05 Force max component initial, final = 1.19552 6.25985e-05 Final line search alpha, max atom move = 1 6.25985e-05 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.422 | 36.422 | 36.422 | 0.0 | 90.66 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 2.87 Comm | 0.75892 | 0.75892 | 0.75892 | 0.0 | 1.89 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.018987 | 0.018987 | 0.018987 | 0.0 | 0.05 Other | | 1.819 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 376332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376332 -348.05839 -348.05839 -194.62728 118.48879 113.64083 -816.01148 -348.05839 0 376400 -348.0626 -348.0626 -67.929056 -49.490096 -39.128294 -115.16878 -348.0626 0 376500 -348.06272 -348.06272 -0.78500509 9.0879783 -7.1488091 -4.2941845 -348.06272 0 376600 -348.06272 -348.06272 1.8803854 0.83731108 1.7896209 3.0142242 -348.06272 0 376700 -348.06272 -348.06272 0.02367008 0.18304023 -0.11893157 0.0069015719 -348.06272 0 376800 -348.06272 -348.06272 -0.18782849 -0.15615722 -0.30902415 -0.098304109 -348.06272 0 376900 -348.06272 -348.06272 -0.089069452 -0.071003655 -0.11153996 -0.084664739 -348.06272 0 377000 -348.06272 -348.06272 0.078622424 0.084887825 0.013049208 0.13793024 -348.06272 0 377100 -348.06272 -348.06272 -0.001951364 0.0081827163 4.9312028e-05 -0.01408612 -348.06272 0 377200 -348.06272 -348.06272 -0.0071253338 -0.00060941184 0.00096115177 -0.021727741 -348.06272 0 377300 -348.06272 -348.06272 0.001112004 3.7941887e-05 -0.0001186825 0.0034167527 -348.06272 0 377400 -348.06272 -348.06272 -0.0011254671 -0.0045364146 0.00087155447 0.00028845872 -348.06272 0 377500 -348.06272 -348.06272 0.00011866565 -0.00030597134 -0.00089290056 0.0015548688 -348.06272 0 377593 -348.06272 -348.06272 6.4316708e-08 1.7928774e-06 2.7241623e-06 -4.3240895e-06 -348.06272 0 Loop time of 41.5593 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.058390717 -348.062717915 -348.062717915 Force two-norm initial, final = 1.05964 1.30242e-08 Force max component initial, final = 0.99903 5.29483e-09 Final line search alpha, max atom move = 1 5.29483e-09 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.261 | 38.261 | 38.261 | 0.0 | 92.06 Neigh | 0.94347 | 0.94347 | 0.94347 | 0.0 | 2.27 Comm | 0.78392 | 0.78392 | 0.78392 | 0.0 | 1.89 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.023141 | 0.023141 | 0.023141 | 0.0 | 0.06 Other | | 1.548 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 377593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377593 -348.14916 -348.14916 -143.99652 8.2247441 155.27039 -595.48468 -348.14916 0 377600 -348.1507 -348.1507 59.479624 44.099411 52.925883 81.413577 -348.1507 0 377700 -348.15145 -348.15145 -0.33651337 -10.232818 -8.7361023 17.95938 -348.15145 0 377800 -348.1515 -348.1515 -2.3928972 -4.1134925 -0.3416077 -2.7235913 -348.1515 0 377900 -348.1515 -348.1515 -0.32785859 0.16499214 -0.55492094 -0.59364697 -348.1515 0 378000 -348.1515 -348.1515 -0.092360343 0.028301137 -0.0051956508 -0.30018652 -348.1515 0 378100 -348.1515 -348.1515 -0.083892862 -0.034192584 -0.0040411921 -0.21344481 -348.1515 0 378200 -348.1515 -348.1515 -0.047894694 0.014030011 0.01471221 -0.1724263 -348.1515 0 378300 -348.1515 -348.1515 0.075338737 0.12944383 0.1353223 -0.038749918 -348.1515 0 378400 -348.1515 -348.1515 -0.010650824 -0.00044570146 -0.010973965 -0.020532806 -348.1515 0 378500 -348.1515 -348.1515 0.0082399116 0.013982265 0.0067445985 0.0039928713 -348.1515 0 378518 -348.1515 -348.1515 0.0066992262 0.0047917686 0.0082896109 0.007016299 -348.1515 0 Loop time of 31.6787 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.149162228 -348.15150178 -348.15150178 Force two-norm initial, final = 0.783242 1.51032e-05 Force max component initial, final = 0.728886 1.01443e-05 Final line search alpha, max atom move = 1 1.01443e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.101 | 28.101 | 28.101 | 0.0 | 88.71 Neigh | 1.7255 | 1.7255 | 1.7255 | 0.0 | 5.45 Comm | 0.54425 | 0.54425 | 0.54425 | 0.0 | 1.72 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0020688 | 0.0020688 | 0.0020688 | 0.0 | 0.01 Other | | 1.305 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 174 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 : 378518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378518 -348.19999 -348.19999 -78.448125 -109.68363 199.03276 -324.6935 -348.19999 0 378600 -348.20072 -348.20072 -11.195927 -8.5149237 -7.6524901 -17.420368 -348.20072 0 378700 -348.20074 -348.20074 0.56052446 -1.9853679 2.1973552 1.4695861 -348.20074 0 378800 -348.20074 -348.20074 -1.3537152 -1.7713841 -0.81703649 -1.4727249 -348.20074 0 378900 -348.20074 -348.20074 -0.31753444 -0.38471251 -0.11200377 -0.45588705 -348.20074 0 379000 -348.20074 -348.20074 0.17937933 0.044036076 0.55102803 -0.056926133 -348.20074 0 379100 -348.20074 -348.20074 0.059442877 0.19558299 0.11695045 -0.13420481 -348.20074 0 379200 -348.20074 -348.20074 0.096903823 0.13206087 0.13403467 0.024615933 -348.20074 0 379300 -348.20074 -348.20074 -0.018056297 -0.021305052 -0.016801037 -0.016062801 -348.20074 0 379349 -348.20074 -348.20074 0.014499958 0.012591297 0.0038575802 0.027050996 -348.20074 0 Loop time of 28.1761 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.199988939 -348.200744532 -348.200744532 Force two-norm initial, final = 0.500057 3.80701e-05 Force max component initial, final = 0.397368 3.3108e-05 Final line search alpha, max atom move = 1 3.3108e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.024 | 25.024 | 25.024 | 0.0 | 88.81 Neigh | 1.3938 | 1.3938 | 1.3938 | 0.0 | 4.95 Comm | 0.49136 | 0.49136 | 0.49136 | 0.0 | 1.74 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.08 Other | | 1.244 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 379349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379349 -348.20826 -348.20826 -15.121116 -230.62135 235.68915 -50.431153 -348.20826 0 379400 -348.20836 -348.20836 0.49914624 -1.4104047 0.43473367 2.4731098 -348.20836 0 379500 -348.20836 -348.20836 -2.961884 -0.84925889 -3.7910889 -4.2453041 -348.20836 0 379600 -348.20836 -348.20836 -0.71099411 -0.42546351 -0.74242771 -0.9650911 -348.20836 0 379700 -348.20836 -348.20836 -0.040250821 -0.0609502 -0.061657389 0.0018551246 -348.20836 0 379800 -348.20836 -348.20836 -0.021438661 0.021483398 -0.019692145 -0.066107234 -348.20836 0 379900 -348.20836 -348.20836 0.0096280633 0.025302051 0.015780628 -0.012198489 -348.20836 0 379907 -348.20836 -348.20836 -0.01221726 -0.027407144 0.0074734894 -0.016718127 -348.20836 0 Loop time of 18.27 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.208261032 -348.20836343 -348.20836343 Force two-norm initial, final = 0.409568 4.37135e-05 Force max component initial, final = 0.288418 3.35438e-05 Final line search alpha, max atom move = 1 3.35438e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.124 | 17.124 | 17.124 | 0.0 | 93.73 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 0.99 Comm | 0.2815 | 0.2815 | 0.2815 | 0.0 | 1.54 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.01 Other | | 0.6818 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 379907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379907 -348.17733 -348.17733 50.859239 -327.81504 262.91749 217.47527 -348.17733 0 380000 -348.17774 -348.17774 1.7497752 -4.9783045 2.3779557 7.8496745 -348.17774 0 380100 -348.17774 -348.17774 -0.12830409 0.43493408 0.13535103 -0.95519737 -348.17774 0 380200 -348.17774 -348.17774 0.4009315 0.39726431 0.31587471 0.48965547 -348.17774 0 380300 -348.17774 -348.17774 -0.039587909 -0.039505261 -0.049050028 -0.030208439 -348.17774 0 380315 -348.17774 -348.17774 0.0049091171 0.0081475906 0.013768792 -0.0071890308 -348.17774 0 Loop time of 13.6664 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.177333066 -348.177742353 -348.177742353 Force two-norm initial, final = 0.584719 4.57174e-05 Force max component initial, final = 0.401149 1.68465e-05 Final line search alpha, max atom move = 1 1.68465e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.575 | 12.575 | 12.575 | 0.0 | 92.01 Neigh | 0.31626 | 0.31626 | 0.31626 | 0.0 | 2.31 Comm | 0.27984 | 0.27984 | 0.27984 | 0.0 | 2.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.01 Other | | 0.4942 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 380315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380315 -348.11552 -348.11552 97.840265 -404.5061 275.32468 422.70222 -348.11552 0 380400 -348.11678 -348.11678 -9.0147095 -7.327466 -11.598973 -8.1176896 -348.11678 0 380500 -348.11678 -348.11678 0.46206631 1.206901 -1.7206947 1.8999927 -348.11678 0 380600 -348.11679 -348.11679 -0.29479722 0.12384897 -0.6492116 -0.35902904 -348.11679 0 380700 -348.11679 -348.11679 0.043543557 0.0093824795 0.065664488 0.055583704 -348.11679 0 380800 -348.11679 -348.11679 0.03499726 0.031178837 0.041119059 0.032693885 -348.11679 0 380900 -348.11679 -348.11679 -0.0077614418 -0.010581336 0.0093079212 -0.02201091 -348.11679 0 381000 -348.11679 -348.11679 -0.007163518 -0.0070598998 0.0013910575 -0.015821712 -348.11679 0 381100 -348.11679 -348.11679 -0.0014349661 -0.0028317153 -0.00031545634 -0.0011577268 -348.11679 0 381200 -348.11679 -348.11679 -0.00036160063 -0.00023892107 -0.00031636337 -0.00052951745 -348.11679 0 381300 -348.11679 -348.11679 -0.00046066339 -0.0010418744 0.00062055706 -0.00096067279 -348.11679 0 381400 -348.11679 -348.11679 0.00050647385 0.00039182354 0.00063061889 0.00049697912 -348.11679 0 381500 -348.11679 -348.11679 7.172639e-08 6.0055415e-09 -6.0172986e-08 2.6934661e-07 -348.11679 0 381583 -348.11679 -348.11679 -1.0535964e-08 -1.1555176e-08 -4.4564078e-09 -1.5596308e-08 -348.11679 0 Loop time of 41.3969 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.115524859 -348.116785087 -348.116785087 Force two-norm initial, final = 0.806349 2.7268e-11 Force max component initial, final = 0.51729 1.90845e-11 Final line search alpha, max atom move = 1 1.90845e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.73 | 38.73 | 38.73 | 0.0 | 93.56 Neigh | 0.3144 | 0.3144 | 0.3144 | 0.0 | 0.76 Comm | 0.74249 | 0.74249 | 0.74249 | 0.0 | 1.79 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.023183 | 0.023183 | 0.023183 | 0.0 | 0.06 Other | | 1.586 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 381583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381583 -348.04469 -348.04469 118.34195 1.6025319 -135.90251 489.32582 -348.04469 0 381600 -348.04596 -348.04596 -30.495429 -100.2903 23.854218 -15.050205 -348.04596 0 381700 -348.04618 -348.04618 -10.978695 -16.108092 -4.6057674 -12.222225 -348.04618 0 381800 -348.04618 -348.04618 -0.25551412 0.64330547 0.62385274 -2.0337006 -348.04618 0 381900 -348.04618 -348.04618 0.53610861 1.4483256 0.27245095 -0.11245074 -348.04618 0 382000 -348.04619 -348.04619 -0.061671707 -0.080411536 -0.031849398 -0.072754186 -348.04619 0 382100 -348.04619 -348.04619 0.05912519 0.068736755 0.0580314 0.050607415 -348.04619 0 382200 -348.04619 -348.04619 0.01634766 -0.0076979944 -0.011709739 0.068450714 -348.04619 0 382294 -348.04619 -348.04619 -0.00094801126 -0.010435612 -0.035462048 0.043053627 -348.04619 0 Loop time of 23.8201 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.044686275 -348.046185076 -348.046185076 Force two-norm initial, final = 0.646305 6.98937e-05 Force max component initial, final = 0.598883 5.2688e-05 Final line search alpha, max atom move = 1 5.2688e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.447 | 21.447 | 21.447 | 0.0 | 90.04 Neigh | 0.89391 | 0.89391 | 0.89391 | 0.0 | 3.75 Comm | 0.43476 | 0.43476 | 0.43476 | 0.0 | 1.83 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.01 Other | | 1.042 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 382294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382294 -347.95166 -347.95166 154.0136 -426.83411 233.71798 655.15692 -347.95166 0 382300 -347.95348 -347.95348 16.533255 26.25019 40.863919 -17.514343 -347.95348 0 382400 -347.95434 -347.95434 1.8852531 -9.4764127 12.61672 2.5154515 -347.95434 0 382500 -347.95435 -347.95435 0.16663286 -0.55296841 0.64370592 0.40916108 -347.95435 0 382600 -347.95435 -347.95435 -1.24102 -1.0406189 -2.1931752 -0.48926589 -347.95435 0 382700 -347.95435 -347.95435 -0.047760017 -0.017306675 -0.050866504 -0.075106872 -347.95435 0 382800 -347.95435 -347.95435 -0.03419054 -0.090990607 0.052824901 -0.064405914 -347.95435 0 382895 -347.95435 -347.95435 -0.0122176 0.0025592009 -0.039456 0.0002439989 -347.95435 0 Loop time of 20.3875 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 = -347.951660375 -347.954352882 -347.954352882 Force two-norm initial, final = 1.02616 5.03938e-05 Force max component initial, final = 0.801943 4.82954e-05 Final line search alpha, max atom move = 1 4.82954e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.394 | 18.394 | 18.394 | 0.0 | 90.22 Neigh | 0.81275 | 0.81275 | 0.81275 | 0.0 | 3.99 Comm | 0.34235 | 0.34235 | 0.34235 | 0.0 | 1.68 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.11 Other | | 0.8158 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382895 -347.85278 -347.85278 167.03653 -427.60016 220.46042 708.24932 -347.85278 0 382900 -347.85483 -347.85483 -107.12365 -29.657585 -197.42836 -94.284991 -347.85483 0 383000 -347.85583 -347.85583 -2.745991 -2.9352742 2.586881 -7.8895796 -347.85583 0 383100 -347.85584 -347.85584 1.8844769 7.570779 -0.8952212 -1.022127 -347.85584 0 383200 -347.85584 -347.85584 -0.25334363 -0.61066502 0.063046449 -0.21241232 -347.85584 0 383300 -347.85584 -347.85584 0.19957287 0.4438614 0.39827358 -0.24341636 -347.85584 0 383400 -347.85584 -347.85584 0.073087086 0.3193397 0.074065999 -0.17414444 -347.85584 0 383500 -347.85584 -347.85584 -0.089472304 -0.044870329 -0.044968055 -0.17857853 -347.85584 0 383600 -347.85584 -347.85584 0.15675828 0.26599319 0.31484344 -0.11056179 -347.85584 0 383700 -347.85584 -347.85584 -0.010697685 -0.020743691 -0.037451661 0.026102296 -347.85584 0 383800 -347.85584 -347.85584 0.00059385781 0.0013133646 0.0012594485 -0.00079123964 -347.85584 0 383900 -347.85584 -347.85584 2.6889205e-06 4.0051544e-06 1.0514544e-06 3.0101526e-06 -347.85584 0 383991 -347.85584 -347.85584 3.0245599e-08 3.0395287e-08 2.6556438e-08 3.3785071e-08 -347.85584 0 Loop time of 36.2412 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.852783339 -347.855841454 -347.855841454 Force two-norm initial, final = 1.07817 9.77789e-11 Force max component initial, final = 0.867075 4.13563e-11 Final line search alpha, max atom move = 1 4.13563e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.08 | 33.08 | 33.08 | 0.0 | 91.28 Neigh | 0.96809 | 0.96809 | 0.96809 | 0.0 | 2.67 Comm | 0.75331 | 0.75331 | 0.75331 | 0.0 | 2.08 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0025556 | 0.0025556 | 0.0025556 | 0.0 | 0.01 Other | | 1.437 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 383991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383991 -347.75679 -347.75679 166.13936 -399.3788 197.72354 700.07334 -347.75679 0 384000 -347.75908 -347.75908 -54.050898 -67.043011 -72.969874 -22.139808 -347.75908 0 384100 -347.75969 -347.75969 6.8774731 7.1338412 0.34192356 13.156655 -347.75969 0 384200 -347.7597 -347.7597 -0.81000421 -0.81233552 0.30847663 -1.9261538 -347.7597 0 384300 -347.7597 -347.7597 0.4107273 0.46930663 0.1943 0.56857529 -347.7597 0 384400 -347.7597 -347.7597 -0.0055849501 0.029218936 -0.038029624 -0.0079441623 -347.7597 0 384500 -347.7597 -347.7597 0.03269274 0.036576346 0.013923325 0.04757855 -347.7597 0 384546 -347.7597 -347.7597 -0.0037882866 0.030742314 0.0028923274 -0.044999501 -347.7597 0 Loop time of 18.7685 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.756792196 -347.759697827 -347.759697827 Force two-norm initial, final = 1.04574 7.26601e-05 Force max component initial, final = 0.857221 5.50946e-05 Final line search alpha, max atom move = 1 5.50946e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.761 | 16.761 | 16.761 | 0.0 | 89.30 Neigh | 0.88605 | 0.88605 | 0.88605 | 0.0 | 4.72 Comm | 0.41401 | 0.41401 | 0.41401 | 0.0 | 2.21 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.7059 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 384546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384546 -347.67073 -347.67073 150.84622 -350.46478 168.15406 634.84938 -347.67073 0 384600 -347.67302 -347.67302 -7.1898906 -13.231289 2.5042554 -10.842638 -347.67302 0 384700 -347.67308 -347.67308 -0.12033345 -0.42606855 1.1228996 -1.0578314 -347.67308 0 384800 -347.67308 -347.67308 0.09089386 0.53162808 0.14755927 -0.40650577 -347.67308 0 384900 -347.67308 -347.67308 -1.4544935 -0.565249 -0.84505482 -2.9531767 -347.67308 0 385000 -347.67308 -347.67308 0.039882524 0.030055329 0.0034399075 0.086152336 -347.67308 0 385100 -347.67308 -347.67308 -0.026712261 -0.039883125 -0.035706979 -0.0045466789 -347.67308 0 385200 -347.67308 -347.67308 0.011594011 -6.5392373e-05 -0.0024063655 0.037253792 -347.67308 0 385300 -347.67308 -347.67308 0.001382855 0.0035531991 0.0023175527 -0.0017221869 -347.67308 0 385400 -347.67308 -347.67308 -5.6370239e-06 -1.9717531e-06 -5.3449775e-06 -9.594341e-06 -347.67308 0 385500 -347.67308 -347.67308 -1.6870373e-08 -4.1675159e-08 -1.3991224e-07 1.3097628e-07 -347.67308 0 385600 -347.67308 -347.67308 -7.8137695e-10 -1.3661255e-09 2.0668254e-09 -3.0448307e-09 -347.67308 0 385618 -347.67308 -347.67308 2.2129753e-10 6.9246854e-09 -5.2413984e-09 -1.0193944e-09 -347.67308 0 Loop time of 35.3494 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.670734805 -347.673084273 -347.673084273 Force two-norm initial, final = 0.93844 1.09704e-11 Force max component initial, final = 0.777502 8.4839e-12 Final line search alpha, max atom move = 1 8.4839e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.696 | 32.696 | 32.696 | 0.0 | 92.49 Neigh | 0.64254 | 0.64254 | 0.64254 | 0.0 | 1.82 Comm | 0.58309 | 0.58309 | 0.58309 | 0.0 | 1.65 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0024927 | 0.0024927 | 0.0024927 | 0.0 | 0.01 Other | | 1.425 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 385618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385618 -347.59972 -347.59972 125.51397 -284.17442 132.42449 528.29183 -347.59972 0 385700 -347.60132 -347.60132 30.498344 48.130559 44.861197 -1.4967244 -347.60132 0 385800 -347.60134 -347.60134 -0.7873406 -1.7395931 -1.12848 0.50605132 -347.60134 0 385900 -347.60134 -347.60134 -0.096468566 -0.5766045 0.061324723 0.22587408 -347.60134 0 386000 -347.60134 -347.60134 0.010522373 0.063628787 0.0010553484 -0.033117015 -347.60134 0 386100 -347.60134 -347.60134 0.080782063 -0.039363998 0.056885958 0.22482423 -347.60134 0 386200 -347.60134 -347.60134 0.0035826129 0.0070363285 0.0022999997 0.0014115104 -347.60134 0 386275 -347.60134 -347.60134 -0.001253138 -0.0016884709 0.0068383453 -0.0089092884 -347.60134 0 Loop time of 21.9671 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.599724109 -347.601338163 -347.601338163 Force two-norm initial, final = 0.774698 1.43446e-05 Force max component initial, final = 0.647112 1.09123e-05 Final line search alpha, max atom move = 1 1.09123e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 90.29 Neigh | 0.75808 | 0.75808 | 0.75808 | 0.0 | 3.45 Comm | 0.2998 | 0.2998 | 0.2998 | 0.0 | 1.36 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.022109 | 0.022109 | 0.022109 | 0.0 | 0.10 Other | | 1.053 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 386275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386275 -347.54726 -347.54726 92.906069 -207.17965 94.903119 390.99474 -347.54726 0 386300 -347.54807 -347.54807 -24.27124 -41.004354 -5.1886145 -26.620751 -347.54807 0 386400 -347.54814 -347.54814 3.0833116 2.2085877 0.62405139 6.4172956 -347.54814 0 386500 -347.54814 -347.54814 -0.35683458 -0.13302658 -0.36054606 -0.57693112 -347.54814 0 386600 -347.54814 -347.54814 -0.4766852 0.18121299 -1.0628736 -0.54839503 -347.54814 0 386700 -347.54814 -347.54814 -0.010272305 -0.25700892 0.1636711 0.062520901 -347.54814 0 386800 -347.54814 -347.54814 0.036553109 -0.046988326 0.15667457 -2.6913949e-05 -347.54814 0 386900 -347.54814 -347.54814 -0.043943457 0.07142392 -0.10969284 -0.09356145 -347.54814 0 386966 -347.54814 -347.54814 0.016110002 0.025929914 0.05733599 -0.034935898 -347.54814 0 Loop time of 22.9882 on 1 procs for 691 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.547255381 -347.548142922 -347.548142922 Force two-norm initial, final = 0.570993 9.2454e-05 Force max component initial, final = 0.479005 7.02454e-05 Final line search alpha, max atom move = 1 7.02454e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.128 | 21.128 | 21.128 | 0.0 | 91.91 Neigh | 0.61552 | 0.61552 | 0.61552 | 0.0 | 2.68 Comm | 0.29356 | 0.29356 | 0.29356 | 0.0 | 1.28 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.01 Other | | 0.9491 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386966 -347.51553 -347.51553 56.85075 -123.95052 57.020477 237.48229 -347.51553 0 387000 -347.51585 -347.51585 6.8762389 34.843638 3.7588837 -17.973804 -347.51585 0 387100 -347.51587 -347.51587 1.2635166 1.8033176 0.64941588 1.3378162 -347.51587 0 387200 -347.51587 -347.51587 -0.10798978 0.184776 -0.076867228 -0.43187811 -347.51587 0 387300 -347.51587 -347.51587 0.15001378 0.16557269 0.47953855 -0.19506991 -347.51587 0 387400 -347.51587 -347.51587 0.33137479 0.016621856 0.56650262 0.4109999 -347.51587 0 387467 -347.51587 -347.51587 0.030100574 0.039199155 -0.051259526 0.10236209 -347.51587 0 Loop time of 16.5022 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.515532771 -347.515867741 -347.515867741 Force two-norm initial, final = 0.345812 0.000152318 Force max component initial, final = 0.29097 0.000125411 Final line search alpha, max atom move = 1 0.000125411 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.224 | 15.224 | 15.224 | 0.0 | 92.26 Neigh | 0.27026 | 0.27026 | 0.27026 | 0.0 | 1.64 Comm | 0.24035 | 0.24035 | 0.24035 | 0.0 | 1.46 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.01 Other | | 0.7658 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 387467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387467 -347.5058 -347.5058 18.533238 -38.509056 19.072708 75.036062 -347.5058 0 387500 -347.50584 -347.50584 -0.54128887 5.7134875 -5.9997084 -1.3376458 -347.50584 0 387600 -347.50584 -347.50584 -0.20068817 0.96490824 -0.81236084 -0.75461192 -347.50584 0 387700 -347.50584 -347.50584 0.16701749 -0.41724884 0.43045058 0.48785073 -347.50584 0 387800 -347.50584 -347.50584 -0.11481543 0.097320513 0.15512908 -0.59689588 -347.50584 0 387900 -347.50584 -347.50584 0.040626088 0.058749576 0.48661022 -0.42348153 -347.50584 0 388000 -347.50584 -347.50584 -0.097441709 -0.075308587 -0.21611411 -0.00090243451 -347.50584 0 388100 -347.50584 -347.50584 0.017455126 0.018350751 0.016794752 0.017219875 -347.50584 0 388200 -347.50584 -347.50584 -0.0061302435 0.0017415882 -0.0099751567 -0.010157162 -347.50584 0 388300 -347.50584 -347.50584 -0.0027970529 -0.0015193936 -0.0026220261 -0.004249739 -347.50584 0 388400 -347.50584 -347.50584 0.00018524842 0.00040022349 0.0018759496 -0.0017204278 -347.50584 0 388500 -347.50584 -347.50584 0.0027137908 0.0018915215 0.0039586684 0.0022911824 -347.50584 0 388600 -347.50584 -347.50584 -9.4247894e-05 0.00034674078 0.00084054966 -0.0014700341 -347.50584 0 388700 -347.50584 -347.50584 -0.00046122621 0.0001161462 -0.00071308116 -0.00078674368 -347.50584 0 388800 -347.50584 -347.50584 -1.4972256e-05 -2.173241e-05 -1.1821315e-05 -1.1363042e-05 -347.50584 0 388900 -347.50584 -347.50584 1.3094006e-05 1.3726437e-05 1.2927597e-05 1.2627982e-05 -347.50584 0 389000 -347.50584 -347.50584 -2.0318549e-08 -8.0573211e-08 3.3387932e-08 -1.3770369e-08 -347.50584 0 389049 -347.50584 -347.50584 1.9083171e-08 7.1410213e-09 3.1371859e-08 1.8736633e-08 -347.50584 0 Loop time of 51.4364 on 1 procs for 1582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.50579918 -347.505843429 -347.505843429 Force two-norm initial, final = 0.110175 4.8543e-11 Force max component initial, final = 0.0919414 3.84402e-11 Final line search alpha, max atom move = 1 3.84402e-11 Iterations, force evaluations = 1582 3164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.162 | 48.162 | 48.162 | 0.0 | 93.63 Neigh | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.32 Comm | 0.7614 | 0.7614 | 0.7614 | 0.0 | 1.48 Output | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.00 Modify | 0.003598 | 0.003598 | 0.003598 | 0.0 | 0.01 Other | | 2.344 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 389049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389049 -347.51841 -347.51841 -20.718534 49.063783 -20.520702 -90.698682 -347.51841 0 389100 -347.51847 -347.51847 -1.3502636 -0.45946216 -1.9203835 -1.6709451 -347.51847 0 389200 -347.51847 -347.51847 -0.12743617 -1.0714767 1.5436152 -0.854447 -347.51847 0 389300 -347.51847 -347.51847 0.68711798 0.48060775 1.3816839 0.19906226 -347.51847 0 389400 -347.51847 -347.51847 -0.047610505 -0.097020937 0.0074168833 -0.053227462 -347.51847 0 389500 -347.51847 -347.51847 0.089852708 0.22540683 0.043045377 0.0011059116 -347.51847 0 389600 -347.51847 -347.51847 -0.016124575 -0.10790296 0.025187049 0.034342188 -347.51847 0 389700 -347.51847 -347.51847 -0.057781096 -0.14242294 0.052517635 -0.083437981 -347.51847 0 389800 -347.51847 -347.51847 0.030161878 -0.022456349 0.10271034 0.010231644 -347.51847 0 389900 -347.51847 -347.51847 0.0022254488 0.010554217 -0.0096398089 0.0057619384 -347.51847 0 390000 -347.51847 -347.51847 0.00097671517 0.0033190682 0.003996854 -0.0043857767 -347.51847 0 390100 -347.51847 -347.51847 0.0051987074 0.0093214831 0.0083707274 -0.0020960883 -347.51847 0 390200 -347.51847 -347.51847 -0.00014693093 -0.0014905434 0.00080412749 0.00024562308 -347.51847 0 390300 -347.51847 -347.51847 1.6000865e-08 -9.3081068e-09 4.7948853e-08 9.3618486e-09 -347.51847 0 390400 -347.51847 -347.51847 -2.2041038e-09 9.1567995e-09 -9.229835e-09 -6.5392757e-09 -347.51847 0 390457 -347.51847 -347.51847 4.2784112e-09 5.8706615e-09 8.6026107e-09 -1.6380386e-09 -347.51847 0 Loop time of 45.6802 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.51841221 -347.518472266 -347.518472266 Force two-norm initial, final = 0.133529 2.16386e-11 Force max component initial, final = 0.111135 1.05409e-11 Final line search alpha, max atom move = 1 1.05409e-11 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.83 | 42.83 | 42.83 | 0.0 | 93.76 Neigh | 0.13565 | 0.13565 | 0.13565 | 0.0 | 0.30 Comm | 0.55592 | 0.55592 | 0.55592 | 0.0 | 1.22 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.00 Modify | 0.044003 | 0.044003 | 0.044003 | 0.0 | 0.10 Other | | 2.114 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 : 390457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390457 -347.55288 -347.55288 -60.794012 129.89887 -60.272405 -252.0085 -347.55288 0 390500 -347.55324 -347.55324 -1.6388568 -5.3065037 -1.3113265 1.7012599 -347.55324 0 390600 -347.55326 -347.55326 0.80393664 1.9759878 0.29914769 0.13667444 -347.55326 0 390700 -347.55326 -347.55326 -0.57023216 -0.17538029 -0.93248366 -0.60283254 -347.55326 0 390800 -347.55326 -347.55326 -0.95830415 -0.92578541 -0.87162207 -1.077505 -347.55326 0 390900 -347.55326 -347.55326 0.053164869 0.11659721 0.031624659 0.011272741 -347.55326 0 391000 -347.55326 -347.55326 0.01551754 0.01984958 0.010927712 0.015775328 -347.55326 0 391100 -347.55326 -347.55326 -0.0032390664 -0.0028933087 -0.0033613423 -0.0034625484 -347.55326 0 391200 -347.55326 -347.55326 -2.8017794e-07 -4.6868951e-05 4.3055033e-05 2.9733847e-06 -347.55326 0 391300 -347.55326 -347.55326 -6.7645446e-09 8.178017e-08 4.6222871e-08 -1.4829668e-07 -347.55326 0 391351 -347.55326 -347.55326 3.9053585e-08 -2.1628225e-08 1.4530584e-07 -6.5168606e-09 -347.55326 0 Loop time of 29.4408 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.552875631 -347.553256443 -347.553256443 Force two-norm initial, final = 0.36579 1.83546e-10 Force max component initial, final = 0.308784 1.78038e-10 Final line search alpha, max atom move = 1 1.78038e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.211 | 27.211 | 27.211 | 0.0 | 92.43 Neigh | 0.48222 | 0.48222 | 0.48222 | 0.0 | 1.64 Comm | 0.41113 | 0.41113 | 0.41113 | 0.0 | 1.40 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.042771 | 0.042771 | 0.042771 | 0.0 | 0.15 Other | | 1.293 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 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 : 391351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391351 -347.60782 -347.60782 -93.36869 210.60518 -95.536943 -395.1743 -347.60782 0 391400 -347.60871 -347.60871 14.577072 23.638912 -4.2562198 24.348524 -347.60871 0 391500 -347.60876 -347.60876 0.49071733 1.0531772 2.6992753 -2.2803005 -347.60876 0 391600 -347.60876 -347.60876 2.4930289 2.5628702 2.3307894 2.585427 -347.60876 0 391700 -347.60876 -347.60876 0.17397671 -0.23377359 -0.29356571 1.0492694 -347.60876 0 391800 -347.60876 -347.60876 0.15549321 0.17182911 0.22684344 0.06780707 -347.60876 0 391900 -347.60876 -347.60876 -7.69513e-05 0.00011224413 -0.00094426968 0.00060117165 -347.60876 0 392000 -347.60876 -347.60876 -5.5155881e-05 -4.3591957e-05 0.00016728109 -0.00028915677 -347.60876 0 392100 -347.60876 -347.60876 -6.899962e-09 1.5545344e-07 7.3178376e-08 -2.493317e-07 -347.60876 0 392118 -347.60876 -347.60876 -4.9661448e-08 9.3686175e-07 -7.5722192e-07 -3.2862418e-07 -347.60876 0 Loop time of 25.6017 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.607823255 -347.608762022 -347.608762022 Force two-norm initial, final = 0.577561 1.55859e-09 Force max component initial, final = 0.484174 1.14759e-09 Final line search alpha, max atom move = 1 1.14759e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.237 | 23.237 | 23.237 | 0.0 | 90.76 Neigh | 0.81498 | 0.81498 | 0.81498 | 0.0 | 3.18 Comm | 0.54189 | 0.54189 | 0.54189 | 0.0 | 2.12 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.021983 | 0.021983 | 0.021983 | 0.0 | 0.09 Other | | 0.9853 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392118 -347.68084 -347.68084 -124.36093 280.90198 -130.37072 -523.61406 -347.68084 0 392200 -347.68246 -347.68246 -0.54660282 16.341439 19.261859 -37.243106 -347.68246 0 392300 -347.68249 -347.68249 -0.64614476 -1.9373453 -0.34737188 0.34628287 -347.68249 0 392400 -347.68249 -347.68249 -0.24927789 -0.19725028 0.71719396 -1.2677774 -347.68249 0 392500 -347.68249 -347.68249 -0.12201496 -0.58957207 0.59347745 -0.36995025 -347.68249 0 392600 -347.68249 -347.68249 -0.027458407 0.00071150418 -0.0056712158 -0.077415509 -347.68249 0 392700 -347.68249 -347.68249 0.013080421 -0.0038391496 -0.00034054609 0.043420959 -347.68249 0 392800 -347.68249 -347.68249 -0.0030434215 -0.0041757251 -0.0081205943 0.0031660548 -347.68249 0 392900 -347.68249 -347.68249 -2.0623321e-05 -2.0129712e-05 -2.1253451e-05 -2.04868e-05 -347.68249 0 393000 -347.68249 -347.68249 4.9914799e-08 5.9162731e-08 4.0268728e-08 5.0312939e-08 -347.68249 0 393100 -347.68249 -347.68249 -3.9356383e-08 -6.5815026e-08 -3.3779128e-08 -1.8474995e-08 -347.68249 0 393127 -347.68249 -347.68249 1.5460441e-09 1.7406407e-09 1.6995894e-09 1.1979023e-09 -347.68249 0 Loop time of 33.0478 on 1 procs for 1009 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.680844139 -347.682492849 -347.682492849 Force two-norm initial, final = 0.766884 5.33669e-12 Force max component initial, final = 0.641467 2.13175e-12 Final line search alpha, max atom move = 1 2.13175e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.627 | 30.627 | 30.627 | 0.0 | 92.67 Neigh | 0.67035 | 0.67035 | 0.67035 | 0.0 | 2.03 Comm | 0.41734 | 0.41734 | 0.41734 | 0.0 | 1.26 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.002166 | 0.002166 | 0.002166 | 0.0 | 0.01 Other | | 1.331 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 393127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393127 -347.76823 -347.76823 -145.71767 339.02933 -161.79487 -614.38748 -347.76823 0 393200 -347.77045 -347.77045 11.786017 -3.6305471 35.119723 3.8688762 -347.77045 0 393300 -347.77056 -347.77056 1.1463137 1.2734308 -0.50451588 2.6700262 -347.77056 0 393400 -347.77057 -347.77057 -1.2193013 1.48941 -3.1527598 -1.9945541 -347.77057 0 393500 -347.77057 -347.77057 0.15642835 0.0078761931 0.10230076 0.35910809 -347.77057 0 393600 -347.77057 -347.77057 -0.088313384 -0.18142834 -0.0050876082 -0.078424206 -347.77057 0 393700 -347.77057 -347.77057 0.012905964 0.029898695 0.034049839 -0.025230642 -347.77057 0 393800 -347.77057 -347.77057 -0.0073125233 -0.0048986934 -0.0029420116 -0.014096865 -347.77057 0 393900 -347.77057 -347.77057 0.00088638337 0.0065391373 0.0029605764 -0.0068405636 -347.77057 0 394000 -347.77057 -347.77057 7.4642053e-07 7.688778e-07 5.5988155e-07 9.1050225e-07 -347.77057 0 394090 -347.77057 -347.77057 -3.2461325e-08 8.7508704e-09 3.3084368e-08 -1.3921921e-07 -347.77057 0 Loop time of 32.1927 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.768230186 -347.770566318 -347.770566318 Force two-norm initial, final = 0.90778 1.79741e-10 Force max component initial, final = 0.752559 1.70545e-10 Final line search alpha, max atom move = 1 1.70545e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.316 | 29.316 | 29.316 | 0.0 | 91.07 Neigh | 0.96912 | 0.96912 | 0.96912 | 0.0 | 3.01 Comm | 0.48725 | 0.48725 | 0.48725 | 0.0 | 1.51 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.07 Other | | 1.397 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 : 394090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394090 -347.86463 -347.86463 -159.14825 381.81855 -189.05256 -670.21075 -347.86463 0 394100 -347.86682 -347.86682 281.42791 278.03287 103.85267 462.3982 -347.86682 0 394200 -347.86745 -347.86745 -2.706413 -1.0694405 -1.8443084 -5.20549 -347.86745 0 394300 -347.86746 -347.86746 0.13456617 -3.0085748 -0.82942141 4.2416947 -347.86746 0 394400 -347.86747 -347.86747 -0.08274254 0.061548677 -0.18743234 -0.12234395 -347.86747 0 394500 -347.86747 -347.86747 0.079658559 0.015149665 -0.093043645 0.31686966 -347.86747 0 394600 -347.86747 -347.86747 0.0018166284 0.018907211 0.018727825 -0.032185151 -347.86747 0 394700 -347.86747 -347.86747 -0.0024632785 -0.0053970606 -0.0052747733 0.0032819986 -347.86747 0 394800 -347.86747 -347.86747 0.0010635963 -0.0037242515 0.0058261734 0.001088867 -347.86747 0 394900 -347.86747 -347.86747 2.0105523e-06 1.7203233e-06 5.0861696e-07 3.8027166e-06 -347.86747 0 395000 -347.86747 -347.86747 1.1338524e-08 3.2027289e-08 4.1796687e-08 -3.9808404e-08 -347.86747 0 395100 -347.86747 -347.86747 2.6127099e-09 -2.424456e-10 1.2548805e-09 6.8256948e-09 -347.86747 0 395101 -347.86747 -347.86747 -1.3064282e-09 -1.7474572e-09 -1.5127219e-09 -6.5910534e-10 -347.86747 0 Loop time of 33.9001 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.864634219 -347.867465193 -347.867465193 Force two-norm initial, final = 1.00053 4.54954e-12 Force max component initial, final = 0.820794 2.13913e-12 Final line search alpha, max atom move = 1 2.13913e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.038 | 31.038 | 31.038 | 0.0 | 91.56 Neigh | 1.0026 | 1.0026 | 1.0026 | 0.0 | 2.96 Comm | 0.58187 | 0.58187 | 0.58187 | 0.0 | 1.72 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0023394 | 0.0023394 | 0.0023394 | 0.0 | 0.01 Other | | 1.275 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395101 -347.96286 -347.96286 -158.98661 403.79102 -209.65936 -671.09148 -347.96286 0 395200 -347.96577 -347.96577 1.220884 7.9852801 4.7943427 -9.1169708 -347.96577 0 395300 -347.96579 -347.96579 2.4793523 -1.5881721 6.1675154 2.8587136 -347.96579 0 395400 -347.96579 -347.96579 -0.29623533 -0.74380487 -1.0737383 0.92883719 -347.96579 0 395500 -347.96579 -347.96579 0.0069540777 -0.020551972 0.020220516 0.021193689 -347.96579 0 395600 -347.96579 -347.96579 0.033668887 0.17441898 0.025042022 -0.098454337 -347.96579 0 395700 -347.96579 -347.96579 0.003582644 0.0040682839 0.0036281631 0.0030514851 -347.96579 0 395800 -347.96579 -347.96579 -0.00063812163 -0.001159268 -0.0021442933 0.0013891964 -347.96579 0 395900 -347.96579 -347.96579 9.0254479e-10 -9.5879468e-08 4.0374205e-08 5.8212897e-08 -347.96579 0 395948 -347.96579 -347.96579 -2.126375e-09 -3.4216765e-10 -3.3221297e-08 2.718434e-08 -347.96579 0 Loop time of 28.1544 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 = -347.962859446 -347.965789594 -347.965789594 Force two-norm initial, final = 1.02081 5.83323e-11 Force max component initial, final = 0.821719 4.06771e-11 Final line search alpha, max atom move = 1 4.06771e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.688 | 25.688 | 25.688 | 0.0 | 91.24 Neigh | 0.77778 | 0.77778 | 0.77778 | 0.0 | 2.76 Comm | 0.45429 | 0.45429 | 0.45429 | 0.0 | 1.61 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.01 Other | | 1.232 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395948 -348.05377 -348.05377 -143.47823 402.81956 -221.82668 -611.42757 -348.05377 0 396000 -348.05619 -348.05619 9.8902084 21.313897 14.294997 -5.9382691 -348.05619 0 396100 -348.05628 -348.05628 -4.106379 0.34545983 2.2169379 -14.881535 -348.05628 0 396200 -348.05628 -348.05628 0.50180245 0.56031487 1.4996729 -0.55458037 -348.05628 0 396300 -348.05628 -348.05628 0.31694574 0.26407428 0.21272793 0.47403501 -348.05628 0 396400 -348.05628 -348.05628 0.065673859 0.094402303 0.092032796 0.010586478 -348.05628 0 396500 -348.05628 -348.05628 -0.030726314 -0.0040011103 -0.010983636 -0.077194197 -348.05628 0 396600 -348.05628 -348.05628 -0.0011371009 -0.0092705184 0.0019195511 0.0039396646 -348.05628 0 396700 -348.05628 -348.05628 -0.0029813085 -0.0044565788 -0.0011018809 -0.0033854659 -348.05628 0 396800 -348.05628 -348.05628 1.9015633e-05 2.644716e-05 1.2714022e-05 1.7885716e-05 -348.05628 0 396808 -348.05628 -348.05628 -1.8340476e-06 -9.291851e-07 -2.8537198e-06 -1.7192379e-06 -348.05628 0 Loop time of 29.0264 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.053771617 -348.05628256 -348.05628256 Force two-norm initial, final = 0.961849 4.37639e-09 Force max component initial, final = 0.748525 3.49366e-09 Final line search alpha, max atom move = 1 3.49366e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.154 | 26.154 | 26.154 | 0.0 | 90.10 Neigh | 1.1777 | 1.1777 | 1.1777 | 0.0 | 4.06 Comm | 0.46798 | 0.46798 | 0.46798 | 0.0 | 1.61 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.018166 | 0.018166 | 0.018166 | 0.0 | 0.06 Other | | 1.209 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 396808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396808 -348.12678 -348.12678 -116.04322 367.77543 -224.91294 -490.99214 -348.12678 0 396900 -348.12842 -348.12842 -7.1935418 -1.8360404 -11.011675 -8.7329104 -348.12842 0 397000 -348.12844 -348.12844 -2.635011 -0.26520345 -0.28370789 -7.3561218 -348.12844 0 397100 -348.12844 -348.12844 2.4247529 1.8581364 2.1330401 3.2830823 -348.12844 0 397200 -348.12844 -348.12844 0.087640948 -0.37314185 0.26564485 0.37041984 -348.12844 0 397300 -348.12844 -348.12844 -0.13689012 0.089727299 -0.32223488 -0.17816278 -348.12844 0 397396 -348.12844 -348.12844 0.015281629 0.026882091 0.071412958 -0.052450162 -348.12844 0 Loop time of 20.393 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.126778745 -348.128437797 -348.128437797 Force two-norm initial, final = 0.818916 0.000122042 Force max component initial, final = 0.600988 8.74165e-05 Final line search alpha, max atom move = 1 8.74165e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.806 | 17.806 | 17.806 | 0.0 | 87.31 Neigh | 1.2711 | 1.2711 | 1.2711 | 0.0 | 6.23 Comm | 0.50716 | 0.50716 | 0.50716 | 0.0 | 2.49 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.01 Other | | 0.8076 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 127 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 : 397396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397396 -348.17105 -348.17105 -68.776829 304.47093 -214.78992 -296.0115 -348.17105 0 397400 -348.17145 -348.17145 133.95429 122.5399 5.3635503 273.95941 -348.17145 0 397500 -348.17171 -348.17171 -4.5132213 -0.30174733 -14.193992 0.95607531 -348.17171 0 397600 -348.17172 -348.17172 -0.53423901 0.6023485 -2.531796 0.3267305 -348.17172 0 397700 -348.17172 -348.17172 -0.80305091 0.39613058 -0.7048944 -2.1003889 -348.17172 0 397800 -348.17172 -348.17172 0.010258847 0.11987032 -0.017168072 -0.071925707 -348.17172 0 397900 -348.17172 -348.17172 0.63771096 0.5191709 0.71575522 0.67820677 -348.17172 0 398000 -348.17172 -348.17172 0.032747111 0.098447427 0.10218835 -0.10239444 -348.17172 0 398100 -348.17172 -348.17172 0.015880845 0.0065175471 0.0068961373 0.03422885 -348.17172 0 398200 -348.17172 -348.17172 0.013848518 -0.0024647085 0.023463088 0.020547175 -348.17172 0 398300 -348.17172 -348.17172 0.0056009671 0.0054203339 0.0090697364 0.0023128309 -348.17172 0 398400 -348.17172 -348.17172 0.0055420961 0.00066504639 0.0085080881 0.0074531539 -348.17172 0 398500 -348.17172 -348.17172 2.9868755e-06 2.1567489e-05 -1.4787108e-05 2.1802459e-06 -348.17172 0 398600 -348.17172 -348.17172 8.1260567e-10 3.6969796e-08 -4.482817e-08 1.0296191e-08 -348.17172 0 398623 -348.17172 -348.17172 4.2842878e-09 5.2265544e-08 -4.8986475e-08 9.5737944e-09 -348.17172 0 Loop time of 40.6133 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.171054153 -348.171723154 -348.171723154 Force two-norm initial, final = 0.592512 9.03298e-11 Force max component initial, final = 0.372634 6.39462e-11 Final line search alpha, max atom move = 1 6.39462e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.044 | 37.044 | 37.044 | 0.0 | 91.21 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 2.60 Comm | 0.90296 | 0.90296 | 0.90296 | 0.0 | 2.22 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.00 Modify | 0.0028157 | 0.0028157 | 0.0028157 | 0.0 | 0.01 Other | | 1.606 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 398623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398623 -348.17764 -348.17764 -6.8796611 212.59368 -191.77268 -41.459992 -348.17764 0 398700 -348.17773 -348.17773 -1.5880221 0.61856378 -0.21811221 -5.1645178 -348.17773 0 398800 -348.17773 -348.17773 0.2308134 1.2829881 1.4423556 -2.0329035 -348.17773 0 398900 -348.17773 -348.17773 -0.85783987 -2.050472 -0.55674771 0.033700153 -348.17773 0 399000 -348.17773 -348.17773 -0.81623978 -1.1386288 0.21733911 -1.5274296 -348.17773 0 399100 -348.17773 -348.17773 0.3017329 0.4067924 0.13226377 0.36614253 -348.17773 0 399200 -348.17773 -348.17773 -0.024601335 0.015119104 0.031523964 -0.12044707 -348.17773 0 399300 -348.17773 -348.17773 -0.036649458 -0.0083346294 0.00097288744 -0.10258663 -348.17773 0 399400 -348.17773 -348.17773 -0.0092079262 -0.00075944723 -0.0075376996 -0.019326632 -348.17773 0 399500 -348.17773 -348.17773 -0.0009549317 -0.0015320209 -0.001258834 -7.394017e-05 -348.17773 0 399599 -348.17773 -348.17773 3.5938341e-05 5.5521786e-06 6.5507077e-05 3.6755766e-05 -348.17773 0 Loop time of 31.7936 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.177642197 -348.177731334 -348.177731334 Force two-norm initial, final = 0.3555 9.77484e-08 Force max component initial, final = 0.260168 8.01775e-08 Final line search alpha, max atom move = 1 8.01775e-08 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.477 | 29.477 | 29.477 | 0.0 | 92.71 Neigh | 0.26298 | 0.26298 | 0.26298 | 0.0 | 0.83 Comm | 0.59493 | 0.59493 | 0.59493 | 0.0 | 1.87 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.042909 | 0.042909 | 0.042909 | 0.0 | 0.13 Other | | 1.416 | | | 4.45 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: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 399599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399599 -348.14185 -348.14185 58.508862 96.232564 -159.91004 239.20406 -348.14185 0 399600 -348.14189 -348.14189 -42.142901 -16.7759 -63.756365 -45.896439 -348.14189 0 399700 -348.14227 -348.14227 -0.54429748 -0.85782531 -0.13550852 -0.6395586 -348.14227 0 399800 -348.14227 -348.14227 -0.73095799 0.19994867 -1.594458 -0.79836461 -348.14227 0 399900 -348.14227 -348.14227 -0.11060747 -1.3798781 0.18779738 0.86025831 -348.14227 0 400000 -348.14227 -348.14227 -0.22899676 -0.11219916 -0.12989223 -0.44489891 -348.14227 0 400100 -348.14227 -348.14227 -0.051567842 -0.060378504 -0.069398315 -0.024926708 -348.14227 0 400200 -348.14227 -348.14227 -0.052978156 -0.069735831 -0.077846891 -0.011351746 -348.14227 0 400300 -348.14227 -348.14227 -0.036438258 -0.054189463 -0.050914367 -0.0042109444 -348.14227 0 400377 -348.14227 -348.14227 0.0013746433 -0.00036165482 0.0015500203 0.0029355644 -348.14227 0 Loop time of 25.4706 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.141850194 -348.142270145 -348.142270145 Force two-norm initial, final = 0.382537 8.61771e-06 Force max component initial, final = 0.292731 3.59229e-06 Final line search alpha, max atom move = 1 3.59229e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.657 | 23.657 | 23.657 | 0.0 | 92.88 Neigh | 0.40146 | 0.40146 | 0.40146 | 0.0 | 1.58 Comm | 0.47722 | 0.47722 | 0.47722 | 0.0 | 1.87 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.09 Other | | 0.9121 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 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 : 400377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400377 -348.06486 -348.06486 126.901 -26.203528 -121.27921 528.18574 -348.06486 0 400400 -348.06645 -348.06645 -106.83583 -169.91225 -53.5875 -97.007746 -348.06645 0 400500 -348.06661 -348.06661 -16.064762 -25.841641 -19.707428 -2.645216 -348.06661 0 400600 -348.06663 -348.06663 1.5446104 1.932994 1.7747595 0.92607771 -348.06663 0 400700 -348.06663 -348.06663 -0.30829116 0.88763831 -0.029854785 -1.782657 -348.06663 0 400800 -348.06663 -348.06663 -0.084535571 0.12681954 -0.039684544 -0.34074171 -348.06663 0 400900 -348.06663 -348.06663 0.040426247 0.071110748 0.062923869 -0.012755876 -348.06663 0 401000 -348.06663 -348.06663 0.019920971 0.027287024 0.031969285 0.00050660418 -348.06663 0 401100 -348.06663 -348.06663 0.0080037233 0.0064919424 0.0087182674 0.00880096 -348.06663 0 401187 -348.06663 -348.06663 -0.0012012208 -0.0021348524 -0.0030016372 0.0015328273 -348.06663 0 Loop time of 27.7801 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.064863883 -348.066628048 -348.066628048 Force two-norm initial, final = 0.691271 5.82695e-06 Force max component initial, final = 0.646419 3.67422e-06 Final line search alpha, max atom move = 1 3.67422e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.767 | 24.767 | 24.767 | 0.0 | 89.15 Neigh | 1.3524 | 1.3524 | 1.3524 | 0.0 | 4.87 Comm | 0.52356 | 0.52356 | 0.52356 | 0.0 | 1.88 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.01 Other | | 1.135 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52187 ave 52187 max 52187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52187 Ave neighs/atom = 449.888 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 : 401187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401187 -347.9535 -347.9535 186.59276 -140.82981 -80.258678 780.86678 -347.9535 0 401200 -347.95656 -347.95656 91.581007 23.132386 12.932197 238.67844 -347.95656 0 401300 -347.9572 -347.9572 -0.52762522 8.259737 -4.4346899 -5.4079228 -347.9572 0 401400 -347.95721 -347.95721 0.75006552 0.66276306 0.9196464 0.66778711 -347.95721 0 401500 -347.95721 -347.95721 -0.09685294 0.20274287 -0.28694013 -0.20636156 -347.95721 0 401600 -347.95721 -347.95721 -0.26984478 -0.12265033 -0.18399339 -0.50289062 -347.95721 0 401700 -347.95721 -347.95721 0.08942718 0.12808556 0.16162385 -0.021427874 -347.95721 0 401800 -347.95721 -347.95721 0.0338905 0.22342221 -0.037100075 -0.084650637 -347.95721 0 401900 -347.95721 -347.95721 -0.017390385 -0.012183761 -0.0050035302 -0.034983863 -347.95721 0 402000 -347.95721 -347.95721 0.0024005908 -0.019686896 -0.0049559298 0.031844598 -347.95721 0 402100 -347.95721 -347.95721 -0.0038110537 -0.0094716137 -0.0069732141 0.0050116667 -347.95721 0 402113 -347.95721 -347.95721 -0.0072718448 -0.0019058448 -0.0059933717 -0.013916318 -347.95721 0 Loop time of 30.596 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.953504078 -347.957208932 -347.957208932 Force two-norm initial, final = 1.01566 2.17333e-05 Force max component initial, final = 0.955788 1.70312e-05 Final line search alpha, max atom move = 1 1.70312e-05 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.229 | 28.229 | 28.229 | 0.0 | 92.26 Neigh | 0.59716 | 0.59716 | 0.59716 | 0.0 | 1.95 Comm | 0.58164 | 0.58164 | 0.58164 | 0.0 | 1.90 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.07 Other | | 1.165 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 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 : 402113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402113 -347.81831 -347.81831 229.92814 -237.58896 -45.351307 972.72469 -347.81831 0 402200 -347.82383 -347.82383 21.533514 39.563198 -4.7554327 29.792778 -347.82383 0 402300 -347.82386 -347.82386 -3.1602059 -4.0028782 -2.2627545 -3.214985 -347.82386 0 402400 -347.82386 -347.82386 -0.25216565 0.080853845 0.4362301 -1.2735809 -347.82386 0 402500 -347.82386 -347.82386 0.35118978 -0.39352188 -0.062692849 1.5097841 -347.82386 0 402600 -347.82386 -347.82386 -0.106656 -0.10805485 -0.14213495 -0.069778212 -347.82386 0 402700 -347.82386 -347.82386 -0.059784584 0.0044453504 -0.2800888 0.096289699 -347.82386 0 402800 -347.82386 -347.82386 -0.0097974382 -0.010815431 -0.0046172525 -0.013959631 -347.82386 0 402827 -347.82386 -347.82386 0.039713794 0.043117857 0.1084363 -0.032412775 -347.82386 0 Loop time of 23.8881 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.818312432 -347.823863222 -347.823863222 Force two-norm initial, final = 1.2749 0.000149625 Force max component initial, final = 1.19087 0.000132782 Final line search alpha, max atom move = 1 0.000132782 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.791 | 21.791 | 21.791 | 0.0 | 91.22 Neigh | 0.68835 | 0.68835 | 0.68835 | 0.0 | 2.88 Comm | 0.47514 | 0.47514 | 0.47514 | 0.0 | 1.99 Output | 0.020682 | 0.020682 | 0.020682 | 0.0 | 0.09 Modify | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.08 Other | | 0.8951 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402827 -347.67076 -347.67076 253.69811 -307.56149 -16.85663 1085.5125 -347.67076 0 402900 -347.67722 -347.67722 -15.527691 -13.727698 -80.528775 47.673399 -347.67722 0 403000 -347.67749 -347.67749 -5.3059052 -2.3989923 -1.8761064 -11.642617 -347.67749 0 403100 -347.6775 -347.6775 -0.4453558 0.045777335 -0.8268154 -0.55502935 -347.6775 0 403200 -347.6775 -347.6775 -0.39485792 -3.4855459 2.1189379 0.18203428 -347.6775 0 403300 -347.6775 -347.6775 -0.46483008 -0.32554655 -0.81761232 -0.25133136 -347.6775 0 403400 -347.6775 -347.6775 -0.3787908 -0.22304432 -0.31786692 -0.59546117 -347.6775 0 403500 -347.6775 -347.6775 -0.062224406 -0.21222408 -0.0019479486 0.027498805 -347.6775 0 403600 -347.6775 -347.6775 -0.033164809 0.11327812 -0.16278548 -0.049987071 -347.6775 0 403700 -347.6775 -347.6775 -0.0079162514 -0.0035603693 -0.0024461606 -0.017742224 -347.6775 0 403800 -347.6775 -347.6775 -0.017907475 -0.014437099 -0.0040362927 -0.035249032 -347.6775 0 403900 -347.6775 -347.6775 0.00087015508 0.00068349524 0.000678339 0.001248631 -347.6775 0 404000 -347.6775 -347.6775 2.6829059e-05 4.0909111e-06 5.0149492e-05 2.6246775e-05 -347.6775 0 404100 -347.6775 -347.6775 8.8300919e-09 1.7209372e-08 1.8473624e-08 -9.1927202e-09 -347.6775 0 404200 -347.6775 -347.6775 2.2164128e-08 1.3926257e-07 2.5857641e-08 -9.8627825e-08 -347.6775 0 404252 -347.6775 -347.6775 1.1522134e-08 -4.8502908e-08 9.9250066e-08 -1.6180755e-08 -347.6775 0 Loop time of 50.1675 on 1 procs for 1425 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 = -347.67076432 -347.67749743 -347.67749743 Force two-norm initial, final = 1.43383 1.37161e-10 Force max component initial, final = 1.32927 1.21563e-10 Final line search alpha, max atom move = 1 1.21563e-10 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.379 | 45.379 | 45.379 | 0.0 | 90.46 Neigh | 1.6449 | 1.6449 | 1.6449 | 0.0 | 3.28 Comm | 0.85378 | 0.85378 | 0.85378 | 0.0 | 1.70 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.043999 | 0.043999 | 0.043999 | 0.0 | 0.09 Other | | 2.245 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 174 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 : 404252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404252 -347.5213 -347.5213 262.80028 -343.46249 5.2110601 1126.6523 -347.5213 0 404300 -347.52809 -347.52809 4.4073113 4.9259522 -7.5860945 15.882076 -347.52809 0 404400 -347.52833 -347.52833 6.1367315 5.2185934 3.6013157 9.5902852 -347.52833 0 404500 -347.52834 -347.52834 -0.33116532 0.41469871 -2.6835288 1.2753341 -347.52834 0 404600 -347.52834 -347.52834 1.4316349 0.056880623 3.0111367 1.2268873 -347.52834 0 404700 -347.52834 -347.52834 0.12473612 0.042907271 -0.018371398 0.3496725 -347.52834 0 404800 -347.52834 -347.52834 0.01867269 -0.14623438 0.090099335 0.11215312 -347.52834 0 404900 -347.52834 -347.52834 0.015195635 0.029214969 0.083455719 -0.067083782 -347.52834 0 405000 -347.52834 -347.52834 -0.0047642592 -0.010997152 -0.0067791737 0.0034835486 -347.52834 0 405100 -347.52834 -347.52834 -0.0010920116 0.00099910861 0.0053743609 -0.0096495044 -347.52834 0 405144 -347.52834 -347.52834 -0.0053462353 -0.0014939928 -0.011039237 -0.0035054763 -347.52834 0 Loop time of 31.3928 on 1 procs for 892 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 = -347.521300795 -347.528342638 -347.528342638 Force two-norm initial, final = 1.49536 1.45011e-05 Force max component initial, final = 1.38004 1.3525e-05 Final line search alpha, max atom move = 1 1.3525e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.39 | 28.39 | 28.39 | 0.0 | 90.43 Neigh | 1.1259 | 1.1259 | 1.1259 | 0.0 | 3.59 Comm | 0.57532 | 0.57532 | 0.57532 | 0.0 | 1.83 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.01 Other | | 1.299 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405144 -347.37833 -347.37833 253.46109 -354.76648 17.256845 1097.8929 -347.37833 0 405200 -347.38472 -347.38472 17.583744 -25.544892 65.427207 12.868916 -347.38472 0 405300 -347.38488 -347.38488 -0.27558796 -0.15715563 -0.88113964 0.21153139 -347.38488 0 405400 -347.38488 -347.38488 1.5577693 2.6591262 0.48772791 1.5264539 -347.38488 0 405500 -347.38488 -347.38488 -0.089209452 -0.084379512 -0.027146891 -0.15610195 -347.38488 0 405600 -347.38488 -347.38488 -0.10158996 -0.11029102 0.11407222 -0.30855109 -347.38488 0 405700 -347.38488 -347.38488 -0.00911013 -0.010182922 0.0030981655 -0.020245633 -347.38488 0 405722 -347.38488 -347.38488 0.0057085958 0.0039379513 0.0010354113 0.012152425 -347.38488 0 Loop time of 19.6695 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.378328504 -347.384878298 -347.384878298 Force two-norm initial, final = 1.46396 2.13391e-05 Force max component initial, final = 1.34522 1.48881e-05 Final line search alpha, max atom move = 1 1.48881e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.661 | 17.661 | 17.661 | 0.0 | 89.79 Neigh | 0.70771 | 0.70771 | 0.70771 | 0.0 | 3.60 Comm | 0.45441 | 0.45441 | 0.45441 | 0.0 | 2.31 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.8452 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 405722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405722 -347.24813 -347.24813 233.60343 -338.27232 23.72942 1015.3532 -347.24813 0 405800 -347.25354 -347.25354 -24.241243 -69.27385 -2.9637481 -0.48613202 -347.25354 0 405900 -347.25364 -347.25364 5.7422726 6.7053515 1.3260756 9.1953907 -347.25364 0 406000 -347.25364 -347.25364 0.64898209 1.3766083 -0.68475589 1.2550938 -347.25364 0 406100 -347.25364 -347.25364 -0.27697734 -0.69432367 -0.012813728 -0.12379461 -347.25364 0 406200 -347.25364 -347.25364 -0.086693091 1.0556673 -0.46280044 -0.85294617 -347.25364 0 406300 -347.25364 -347.25364 -0.062771039 -0.20017552 -0.18772897 0.19959137 -347.25364 0 406400 -347.25364 -347.25364 0.062447121 0.11829166 0.087766056 -0.018716357 -347.25364 0 406500 -347.25364 -347.25364 -0.012345659 -0.0072092466 -0.02116751 -0.0086602204 -347.25364 0 406600 -347.25364 -347.25364 -0.00019220805 -0.0017400855 0.0049361359 -0.0037726745 -347.25364 0 406700 -347.25364 -347.25364 2.5603546e-06 2.0687074e-06 2.7155291e-06 2.8968273e-06 -347.25364 0 406758 -347.25364 -347.25364 -4.8704268e-08 -1.2257927e-07 -6.8504859e-09 -1.6683045e-08 -347.25364 0 Loop time of 34.1602 on 1 procs for 1036 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.248134117 -347.253640192 -347.253640192 Force two-norm initial, final = 1.3574 1.8026e-10 Force max component initial, final = 1.24446 1.50311e-10 Final line search alpha, max atom move = 1 1.50311e-10 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.458 | 31.458 | 31.458 | 0.0 | 92.09 Neigh | 0.69157 | 0.69157 | 0.69157 | 0.0 | 2.02 Comm | 0.52426 | 0.52426 | 0.52426 | 0.0 | 1.53 Output | 0.041197 | 0.041197 | 0.041197 | 0.0 | 0.12 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.07 Other | | 1.423 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406758 -347.1352 -347.1352 204.92574 -303.94562 26.870481 891.85237 -347.1352 0 406800 -347.13912 -347.13912 -1.7065084 -10.637937 85.730412 -80.212 -347.13912 0 406900 -347.13939 -347.13939 0.024420762 -1.2489941 2.1573133 -0.83505696 -347.13939 0 407000 -347.13939 -347.13939 0.77136088 1.8383782 0.18208397 0.29362051 -347.13939 0 407100 -347.13939 -347.13939 0.50561748 -0.41741757 -0.19425567 2.1285257 -347.13939 0 407200 -347.13939 -347.13939 0.014296665 0.15904301 0.089756395 -0.20590941 -347.13939 0 407300 -347.13939 -347.13939 0.029565325 -0.00032697938 0.024038568 0.064984386 -347.13939 0 407400 -347.13939 -347.13939 -0.00058665484 -0.0033139792 0.01564162 -0.014087606 -347.13939 0 407500 -347.13939 -347.13939 0.0072994414 0.0061302844 0.0060987956 0.0096692442 -347.13939 0 407600 -347.13939 -347.13939 5.708526e-08 1.3455726e-06 -1.3929959e-06 2.1867903e-07 -347.13939 0 407635 -347.13939 -347.13939 1.8101456e-08 7.1580374e-09 -2.4698253e-08 7.1844583e-08 -347.13939 0 Loop time of 29.6993 on 1 procs for 877 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 = -347.135199214 -347.139394382 -347.139394382 Force two-norm initial, final = 1.1947 1.55447e-10 Force max component initial, final = 1.09341 8.80736e-11 Final line search alpha, max atom move = 1 8.80736e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.85 | 26.85 | 26.85 | 0.0 | 90.40 Neigh | 1.2012 | 1.2012 | 1.2012 | 0.0 | 4.04 Comm | 0.58368 | 0.58368 | 0.58368 | 0.0 | 1.97 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.08 Other | | 1.042 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407635 -347.04257 -347.04257 168.15642 -257.10644 24.643486 736.93221 -347.04257 0 407700 -347.04537 -347.04537 31.501729 19.944578 21.31373 53.24688 -347.04537 0 407800 -347.04542 -347.04542 -2.4420041 -3.9993582 -3.6570628 0.33040881 -347.04542 0 407900 -347.04542 -347.04542 -0.95703338 -0.17370829 -2.8612277 0.16383588 -347.04542 0 408000 -347.04542 -347.04542 0.087558938 0.58876411 -0.28033851 -0.045748784 -347.04542 0 408100 -347.04542 -347.04542 0.37670363 0.88332659 0.03950632 0.20727798 -347.04542 0 408200 -347.04542 -347.04542 0.12868076 0.097479423 0.17207225 0.11649061 -347.04542 0 408300 -347.04542 -347.04542 -0.0012549554 -0.00066422145 0.00097900826 -0.004079653 -347.04542 0 408400 -347.04542 -347.04542 0.000198295 0.00024019605 -0.002795864 0.0031505529 -347.04542 0 408500 -347.04542 -347.04542 1.0285916e-06 2.845233e-06 2.850469e-06 -2.6099273e-06 -347.04542 0 408548 -347.04542 -347.04542 7.1090754e-09 1.0223674e-08 -5.4296611e-08 6.5400163e-08 -347.04542 0 Loop time of 30.4571 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.042568217 -347.045417329 -347.045417329 Force two-norm initial, final = 0.989428 1.05536e-10 Force max component initial, final = 0.903707 8.01956e-11 Final line search alpha, max atom move = 1 8.01956e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.186 | 28.186 | 28.186 | 0.0 | 92.54 Neigh | 0.66121 | 0.66121 | 0.66121 | 0.0 | 2.17 Comm | 0.43178 | 0.43178 | 0.43178 | 0.0 | 1.42 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.01 Other | | 1.176 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 408548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408548 -346.97221 -346.97221 129.34442 -195.31337 20.069919 563.27671 -346.97221 0 408600 -346.97384 -346.97384 6.1647649 3.264788 6.2352678 8.9942389 -346.97384 0 408700 -346.97387 -346.97387 0.63218957 2.6360955 1.3366136 -2.0761404 -346.97387 0 408800 -346.97387 -346.97387 -0.51537291 -0.089599206 0.42113471 -1.8776542 -346.97387 0 408900 -346.97387 -346.97387 -0.2391807 -0.41968013 -0.45702965 0.15916769 -346.97387 0 409000 -346.97387 -346.97387 0.0059163207 0.024830801 -0.15104238 0.14396054 -346.97387 0 409100 -346.97387 -346.97387 -0.010917045 -0.01490685 -0.010184401 -0.0076598843 -346.97387 0 409195 -346.97387 -346.97387 0.0033320865 0.0033123578 -0.0035530633 0.010236965 -346.97387 0 Loop time of 21.523 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.972211051 -346.973874187 -346.973874187 Force two-norm initial, final = 0.755755 1.4277e-05 Force max component initial, final = 0.6909 1.25558e-05 Final line search alpha, max atom move = 1 1.25558e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 91.93 Neigh | 0.56677 | 0.56677 | 0.56677 | 0.0 | 2.63 Comm | 0.27697 | 0.27697 | 0.27697 | 0.0 | 1.29 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.8909 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 409195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409195 -346.92537 -346.92537 86.344993 -130.73243 14.575599 375.19181 -346.92537 0 409200 -346.92586 -346.92586 4.0974424 59.248939 -27.148024 -19.808587 -346.92586 0 409300 -346.92612 -346.92612 -1.2320769 -1.5366354 -0.42555895 -1.7340363 -346.92612 0 409400 -346.92612 -346.92612 0.08840465 0.5080724 -0.13188503 -0.11097342 -346.92612 0 409500 -346.92612 -346.92612 -0.012949287 -0.031576786 0.0040987167 -0.011369792 -346.92612 0 409600 -346.92612 -346.92612 0.011201166 0.021770922 0.020797524 -0.008964948 -346.92612 0 409700 -346.92612 -346.92612 0.0133214 0.0068138009 0.0081796141 0.024970784 -346.92612 0 409800 -346.92612 -346.92612 -0.00043992963 -0.0012432794 -0.0010837917 0.0010072822 -346.92612 0 409861 -346.92612 -346.92612 4.6400253e-05 1.4502624e-05 3.4395391e-05 9.0302744e-05 -346.92612 0 Loop time of 21.8322 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.925369288 -346.926118299 -346.926118299 Force two-norm initial, final = 0.503896 1.42312e-07 Force max component initial, final = 0.460278 1.10779e-07 Final line search alpha, max atom move = 1 1.10779e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.12 | 20.12 | 20.12 | 0.0 | 92.16 Neigh | 0.31483 | 0.31483 | 0.31483 | 0.0 | 1.44 Comm | 0.44803 | 0.44803 | 0.44803 | 0.0 | 2.05 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.9474 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 409861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409861 -346.90272 -346.90272 41.820513 -64.33762 7.3984683 182.40069 -346.90272 0 409900 -346.9029 -346.9029 -3.2699125 -2.2858498 0.45818071 -7.9820683 -346.9029 0 410000 -346.90291 -346.90291 0.67545914 0.7056452 0.69958487 0.62114736 -346.90291 0 410100 -346.90291 -346.90291 0.09459302 0.30287336 0.86956441 -0.88865871 -346.90291 0 410200 -346.90291 -346.90291 -0.4224299 -0.43811644 -0.54383867 -0.28533459 -346.90291 0 410300 -346.90291 -346.90291 -0.18311526 -0.037572287 0.023394303 -0.53516779 -346.90291 0 410400 -346.90291 -346.90291 -0.085906201 -0.066050919 -0.078608333 -0.11305935 -346.90291 0 410500 -346.90291 -346.90291 0.017062083 0.072452065 0.076456915 -0.097722729 -346.90291 0 410600 -346.90291 -346.90291 -0.029453114 -0.046207143 -0.030856245 -0.011295955 -346.90291 0 410700 -346.90291 -346.90291 0.0024720112 -0.018388954 0.0052765965 0.020528391 -346.90291 0 410800 -346.90291 -346.90291 0.0030969012 0.010563048 -0.0034871427 0.0022147984 -346.90291 0 410900 -346.90291 -346.90291 -0.0019511158 -0.0041590394 0.00020472561 -0.0018990337 -346.90291 0 411000 -346.90291 -346.90291 -1.8281242e-06 -1.4650774e-06 -1.4372188e-06 -2.5820764e-06 -346.90291 0 411095 -346.90291 -346.90291 4.8557879e-09 5.3405138e-09 9.7851592e-09 -5.5830927e-10 -346.90291 0 Loop time of 40.0961 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.902718262 -346.902907912 -346.902907912 Force two-norm initial, final = 0.245771 1.57078e-11 Force max component initial, final = 0.223791 1.20061e-11 Final line search alpha, max atom move = 1 1.20061e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.377 | 37.377 | 37.377 | 0.0 | 93.22 Neigh | 0.32973 | 0.32973 | 0.32973 | 0.0 | 0.82 Comm | 0.66533 | 0.66533 | 0.66533 | 0.0 | 1.66 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.01 Other | | 1.721 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 411095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411095 -346.90458 -346.90458 -3.5129859 3.3041262 -0.81653479 -13.026549 -346.90458 0 411100 -346.90459 -346.90459 -1.4399595 0.24032128 -1.5970469 -2.9631529 -346.90459 0 411200 -346.90459 -346.90459 0.056775987 0.52734559 -0.72687139 0.36985376 -346.90459 0 411300 -346.90459 -346.90459 -0.30785934 -0.99106867 -0.57474809 0.64223874 -346.90459 0 411400 -346.90459 -346.90459 -0.013264403 0.074851548 -0.14003515 0.025390395 -346.90459 0 411500 -346.90459 -346.90459 -0.022072273 0.0038143714 -0.014164671 -0.055866519 -346.90459 0 411600 -346.90459 -346.90459 0.0071845445 -0.00033418459 0.034286486 -0.012398668 -346.90459 0 411700 -346.90459 -346.90459 -0.017691506 -0.015715571 -0.02731789 -0.010041058 -346.90459 0 411800 -346.90459 -346.90459 -5.5358297e-06 -1.0021147e-05 4.8840302e-06 -1.1470373e-05 -346.90459 0 411824 -346.90459 -346.90459 -0.00010565041 -0.00010124905 -0.00010185897 -0.00011384322 -346.90459 0 Loop time of 23.5694 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.904576228 -346.90459262 -346.90459262 Force two-norm initial, final = 0.0248608 2.7223e-07 Force max component initial, final = 0.0159834 1.39685e-07 Final line search alpha, max atom move = 1 1.39685e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.186 | 22.186 | 22.186 | 0.0 | 94.13 Neigh | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.49 Comm | 0.35998 | 0.35998 | 0.35998 | 0.0 | 1.53 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 0.9051 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 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 : 411824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411824 -346.93088 -346.93088 -47.304728 71.907061 -8.289503 -205.53174 -346.93088 0 411900 -346.93111 -346.93111 3.7679989 8.1204818 2.1207187 1.0627963 -346.93111 0 412000 -346.93111 -346.93111 -0.081845652 -1.9481895 0.72348026 0.97917233 -346.93111 0 412100 -346.93111 -346.93111 0.62116685 0.55261445 -0.67532854 1.9862146 -346.93111 0 412200 -346.93111 -346.93111 -0.38283042 -0.5822163 -0.16221619 -0.40405878 -346.93111 0 412300 -346.93111 -346.93111 -0.058168932 -0.0053067139 -0.053835097 -0.11536499 -346.93111 0 412400 -346.93111 -346.93111 0.0055899956 -0.0072488387 0.003108573 0.020910253 -346.93111 0 412500 -346.93111 -346.93111 -0.00075625052 0.014092764 -0.0071546529 -0.0092068623 -346.93111 0 412600 -346.93111 -346.93111 3.8570922e-06 0.00010815945 8.2090559e-05 -0.00017867873 -346.93111 0 412700 -346.93111 -346.93111 2.363121e-07 -7.3736769e-08 4.2092996e-07 3.6174309e-07 -346.93111 0 412800 -346.93111 -346.93111 -3.467664e-08 -2.7398207e-08 -6.7124925e-08 -9.5067885e-09 -346.93111 0 412840 -346.93111 -346.93111 -1.3623644e-09 -3.2769486e-09 -4.3651257e-09 3.554981e-09 -346.93111 0 Loop time of 33.4172 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 = -346.930876035 -346.931114757 -346.931114757 Force two-norm initial, final = 0.276404 9.11252e-12 Force max component initial, final = 0.252184 5.35569e-12 Final line search alpha, max atom move = 1 5.35569e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.17 | 31.17 | 31.17 | 0.0 | 93.27 Neigh | 0.53815 | 0.53815 | 0.53815 | 0.0 | 1.61 Comm | 0.4952 | 0.4952 | 0.4952 | 0.0 | 1.48 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0022411 | 0.0022411 | 0.0022411 | 0.0 | 0.01 Other | | 1.212 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 412840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412840 -346.98124 -346.98124 -89.277066 136.12188 -14.737778 -389.2153 -346.98124 0 412900 -346.98204 -346.98204 1.5492912 -8.3510328 4.2030165 8.7958898 -346.98204 0 413000 -346.98206 -346.98206 -1.1615718 -4.9634146 1.7889682 -0.31026904 -346.98206 0 413100 -346.98207 -346.98207 -5.2502283 -2.2500182 -8.6383239 -4.8623427 -346.98207 0 413200 -346.98207 -346.98207 -0.060190807 0.18336495 -0.18410451 -0.17983286 -346.98207 0 413300 -346.98207 -346.98207 -0.016609243 0.30878457 -0.41659995 0.057987649 -346.98207 0 413400 -346.98207 -346.98207 0.22749268 0.10444594 0.10342749 0.47460462 -346.98207 0 413500 -346.98207 -346.98207 0.16935057 0.22803569 0.15851698 0.12149905 -346.98207 0 413600 -346.98207 -346.98207 0.022927031 0.055544047 0.015376881 -0.002139835 -346.98207 0 413700 -346.98207 -346.98207 -0.0022821237 0.0047545651 0.0077425741 -0.01934351 -346.98207 0 413800 -346.98207 -346.98207 0.0028455615 -0.0071595676 -0.006298013 0.021994265 -346.98207 0 413900 -346.98207 -346.98207 6.3353161e-05 -0.0098818693 -0.0030267421 0.013098671 -346.98207 0 414000 -346.98207 -346.98207 -1.0893666e-05 -2.0589467e-05 -2.0386543e-06 -1.0052876e-05 -346.98207 0 414100 -346.98207 -346.98207 -1.1238134e-07 -9.4018777e-08 -1.9820559e-08 -2.2330468e-07 -346.98207 0 414200 -346.98207 -346.98207 -8.1278465e-09 -3.3915789e-09 -1.4033525e-08 -6.9584358e-09 -346.98207 0 414282 -346.98207 -346.98207 2.985716e-09 2.9207008e-09 6.0739592e-09 -3.7511847e-11 -346.98207 0 Loop time of 47.4296 on 1 procs for 1442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.981236512 -346.982067818 -346.982067818 Force two-norm initial, final = 0.522752 8.49143e-12 Force max component initial, final = 0.47753 7.45153e-12 Final line search alpha, max atom move = 1 7.45153e-12 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.9 | 43.9 | 43.9 | 0.0 | 92.56 Neigh | 0.83198 | 0.83198 | 0.83198 | 0.0 | 1.75 Comm | 0.79357 | 0.79357 | 0.79357 | 0.0 | 1.67 Output | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.00 Modify | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.04 Other | | 1.884 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414282 -347.0549 -347.0549 -128.15306 196.29174 -19.24858 -561.50236 -347.0549 0 414300 -347.05638 -347.05638 9.0633877 -8.6880288 37.794261 -1.9160696 -347.05638 0 414400 -347.05663 -347.05663 -5.4400328 -8.7485253 -32.387899 24.816326 -347.05663 0 414500 -347.05664 -347.05664 2.3506655 3.68545 3.6553457 -0.28879927 -347.05664 0 414600 -347.05664 -347.05664 -1.017796 -0.88328327 -1.3942322 -0.77587242 -347.05664 0 414700 -347.05664 -347.05664 -0.60086395 0.149286 -0.55042194 -1.4014559 -347.05664 0 414800 -347.05664 -347.05664 0.32930646 0.35954187 0.39948056 0.22889696 -347.05664 0 414900 -347.05664 -347.05664 -0.059934193 0.055799329 -0.037752752 -0.19784916 -347.05664 0 415000 -347.05664 -347.05664 5.9520747e-06 -0.0075979398 -0.007518106 0.015133902 -347.05664 0 415015 -347.05664 -347.05664 0.0020368139 -0.0058205236 -0.0043287344 0.0162597 -347.05664 0 Loop time of 24.6543 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.054898268 -347.056643086 -347.056643086 Force two-norm initial, final = 0.753951 2.19181e-05 Force max component initial, final = 0.688827 1.99477e-05 Final line search alpha, max atom move = 1 1.99477e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.323 | 22.323 | 22.323 | 0.0 | 90.54 Neigh | 0.92778 | 0.92778 | 0.92778 | 0.0 | 3.76 Comm | 0.32746 | 0.32746 | 0.32746 | 0.0 | 1.33 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0016608 | 0.0016608 | 0.0016608 | 0.0 | 0.01 Other | | 1.074 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 415015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415015 -347.1505 -347.1505 -164.75534 248.20905 -23.530017 -718.94505 -347.1505 0 415100 -347.15335 -347.15335 -6.6086615 -4.4966591 -9.9267005 -5.4026249 -347.15335 0 415200 -347.15339 -347.15339 -0.87438097 -3.5602924 2.9771007 -2.0399512 -347.15339 0 415300 -347.1534 -347.1534 2.0124561 2.2180964 3.3990174 0.42025463 -347.1534 0 415400 -347.1534 -347.1534 -0.54801302 -0.041081353 -1.2978176 -0.30514009 -347.1534 0 415500 -347.1534 -347.1534 0.14703915 0.22962052 0.12008099 0.091415941 -347.1534 0 415600 -347.1534 -347.1534 0.0015905938 0.029215838 0.027445473 -0.051889529 -347.1534 0 415655 -347.1534 -347.1534 -0.00032511314 -0.0035454326 0.0060554862 -0.003485393 -347.1534 0 Loop time of 21.2558 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.150496075 -347.153396121 -347.153396121 Force two-norm initial, final = 0.964069 9.79328e-06 Force max component initial, final = 0.881817 7.42616e-06 Final line search alpha, max atom move = 1 7.42616e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 91.93 Neigh | 0.57979 | 0.57979 | 0.57979 | 0.0 | 2.73 Comm | 0.23578 | 0.23578 | 0.23578 | 0.0 | 1.11 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.01 Other | | 0.8991 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 415655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415655 -347.26587 -347.26587 -194.66754 289.38291 -22.825886 -850.55964 -347.26587 0 415700 -347.26985 -347.26985 13.808108 29.130256 15.592559 -3.2984913 -347.26985 0 415800 -347.27003 -347.27003 -6.2987536 -5.1694176 -7.4743549 -6.2524883 -347.27003 0 415900 -347.27003 -347.27003 -2.7577512 -4.0376178 -6.8787431 2.6431075 -347.27003 0 416000 -347.27003 -347.27003 2.6662201 4.986325 2.2682806 0.74405469 -347.27003 0 416100 -347.27003 -347.27003 0.1942381 0.18185635 0.14983099 0.25102697 -347.27003 0 416200 -347.27003 -347.27003 0.00046570128 0.0057077031 0.020997877 -0.025308477 -347.27003 0 416300 -347.27003 -347.27003 -0.0030353276 -0.0038695708 -0.002779437 -0.0024569749 -347.27003 0 416320 -347.27003 -347.27003 -0.0010303144 -0.0019280097 -0.00065571434 -0.00050721918 -347.27003 0 Loop time of 22.4744 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.265871352 -347.270032893 -347.270032893 Force two-norm initial, final = 1.13913 3.32608e-06 Force max component initial, final = 1.04302 2.36326e-06 Final line search alpha, max atom move = 1 2.36326e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.074 | 20.074 | 20.074 | 0.0 | 89.32 Neigh | 1.0544 | 1.0544 | 1.0544 | 0.0 | 4.69 Comm | 0.433 | 0.433 | 0.433 | 0.0 | 1.93 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.9112 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51980 ave 51980 max 51980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51980 Ave neighs/atom = 448.103 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 : 416320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416320 -347.39778 -347.39778 -218.85362 316.56939 -19.014843 -954.1154 -347.39778 0 416400 -347.40309 -347.40309 -58.986787 -101.60086 -59.566554 -15.792952 -347.40309 0 416500 -347.40314 -347.40314 -0.3715693 0.47603356 -0.26227893 -1.3284625 -347.40314 0 416600 -347.40314 -347.40314 3.5250837 6.3419567 1.2227439 3.0105507 -347.40314 0 416700 -347.40314 -347.40314 -0.55014208 -1.1648343 -0.72348128 0.23788933 -347.40314 0 416800 -347.40314 -347.40314 0.038970494 0.080055612 0.13346585 -0.096609984 -347.40314 0 416900 -347.40314 -347.40314 0.020558389 0.039496968 0.037781201 -0.015603003 -347.40314 0 416932 -347.40314 -347.40314 -0.032038417 -0.033555518 -0.034611717 -0.027948016 -347.40314 0 Loop time of 20.5687 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.3977817 -347.40313694 -347.40313694 Force two-norm initial, final = 1.2749 6.94536e-05 Force max component initial, final = 1.1697 4.24237e-05 Final line search alpha, max atom move = 1 4.24237e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.899 | 17.899 | 17.899 | 0.0 | 87.02 Neigh | 0.99742 | 0.99742 | 0.99742 | 0.0 | 4.85 Comm | 0.45225 | 0.45225 | 0.45225 | 0.0 | 2.20 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.01 Other | | 1.219 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416932 -347.54145 -347.54145 -235.78732 326.49948 -13.195551 -1020.6659 -347.54145 0 417000 -347.54762 -347.54762 8.4613084 17.25107 -1.2166775 9.3495327 -347.54762 0 417100 -347.54771 -347.54771 2.7992312 0.36023831 -0.19298647 8.2304418 -347.54771 0 417200 -347.54771 -347.54771 0.99477804 0.7642515 -1.080254 3.3003366 -347.54771 0 417300 -347.54771 -347.54771 0.014787566 -0.45466319 0.047538428 0.45148746 -347.54771 0 417400 -347.54771 -347.54771 -0.27826895 -0.21345205 -0.052828646 -0.56852615 -347.54771 0 417500 -347.54771 -347.54771 -0.0071093571 0.23926873 0.019972395 -0.2805692 -347.54771 0 417600 -347.54771 -347.54771 -0.12892422 -0.14837482 -0.17742446 -0.060973365 -347.54771 0 417700 -347.54771 -347.54771 0.0076378595 -0.0012628522 0.019769689 0.0044067421 -347.54771 0 417800 -347.54771 -347.54771 0.0099331862 0.03245158 -0.00033373556 -0.0023182856 -347.54771 0 417900 -347.54771 -347.54771 -0.0003821535 -0.0022099038 -0.00043753739 0.0015009807 -347.54771 0 418000 -347.54771 -347.54771 0.0035959048 0.0054699614 0.0049889733 0.00032877983 -347.54771 0 418100 -347.54771 -347.54771 -2.0683376e-07 -1.4070089e-08 -4.1264117e-07 -1.9379004e-07 -347.54771 0 418111 -347.54771 -347.54771 2.683538e-07 -1.3978112e-07 -1.5762368e-07 1.1024662e-06 -347.54771 0 Loop time of 38.965 on 1 procs for 1179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.541448313 -347.547712096 -347.547712096 Force two-norm initial, final = 1.35951 1.38074e-09 Force max component initial, final = 1.25093 1.35137e-09 Final line search alpha, max atom move = 1 1.35137e-09 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.928 | 35.928 | 35.928 | 0.0 | 92.21 Neigh | 0.78681 | 0.78681 | 0.78681 | 0.0 | 2.02 Comm | 0.56091 | 0.56091 | 0.56091 | 0.0 | 1.44 Output | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.00 Modify | 0.0027142 | 0.0027142 | 0.0027142 | 0.0 | 0.01 Other | | 1.686 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 418111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418111 -347.69035 -347.69035 -242.37935 313.53412 -2.2524161 -1038.4197 -347.69035 0 418200 -347.69689 -347.69689 -52.943325 -52.813363 -22.735196 -83.281416 -347.69689 0 418300 -347.69697 -347.69697 -2.1863315 -2.7375905 -3.9574926 0.13608871 -347.69697 0 418400 -347.69697 -347.69697 -1.1932447 -2.3357495 -0.41384971 -0.83013484 -347.69697 0 418500 -347.69697 -347.69697 -0.04963414 -0.11611702 -0.14356054 0.11077514 -347.69697 0 418600 -347.69697 -347.69697 0.40351783 0.53753457 0.20696599 0.46605291 -347.69697 0 418700 -347.69697 -347.69697 0.28623607 0.42646769 0.22653935 0.20570117 -347.69697 0 418800 -347.69697 -347.69697 0.084749056 0.0061090548 0.081889828 0.16624829 -347.69697 0 418900 -347.69697 -347.69697 0.013695266 -0.017895739 -0.013299797 0.072281333 -347.69697 0 419000 -347.69697 -347.69697 -0.0155168 0.0052372809 0.0085103115 -0.060297994 -347.69697 0 419001 -347.69697 -347.69697 0.047167089 0.058360706 0.058117046 0.025023515 -347.69697 0 Loop time of 29.5016 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 = -347.690345031 -347.696973337 -347.696973337 Force two-norm initial, final = 1.37689 0.000106801 Force max component initial, final = 1.2723 7.14665e-05 Final line search alpha, max atom move = 1 7.14665e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.123 | 27.123 | 27.123 | 0.0 | 91.94 Neigh | 0.74697 | 0.74697 | 0.74697 | 0.0 | 2.53 Comm | 0.63368 | 0.63368 | 0.63368 | 0.0 | 2.15 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0018578 | 0.0018578 | 0.0018578 | 0.0 | 0.01 Other | | 0.9961 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 419001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419001 -347.83592 -347.83592 -235.10494 275.72093 18.49274 -999.52848 -347.83592 0 419100 -347.84215 -347.84215 -0.96275172 -25.896378 4.1532436 18.854879 -347.84215 0 419200 -347.84217 -347.84217 -3.3010192 1.1276121 -2.0816235 -8.9490463 -347.84217 0 419300 -347.84217 -347.84217 -1.8435064 -1.7005056 -3.2836328 -0.54638099 -347.84217 0 419400 -347.84217 -347.84217 0.25088159 0.1733382 0.31130319 0.26800337 -347.84217 0 419500 -347.84217 -347.84217 -0.00030388314 -0.34260925 -0.26500274 0.60670034 -347.84217 0 419600 -347.84217 -347.84217 0.4983297 0.43022889 0.46748198 0.59727824 -347.84217 0 419700 -347.84218 -347.84218 -0.16135002 -0.32760535 -0.15704816 0.00060344527 -347.84218 0 419800 -347.84218 -347.84218 0.10532602 0.17554125 0.16925288 -0.028816081 -347.84218 0 419900 -347.84218 -347.84218 0.035343465 0.047820831 0.04561266 0.012596904 -347.84218 0 420000 -347.84218 -347.84218 0.0041146635 0.013746147 -0.0046212585 0.0032191024 -347.84218 0 420100 -347.84218 -347.84218 0.009219415 0.0091199633 0.015538297 0.002999985 -347.84218 0 420200 -347.84218 -347.84218 0.0016558878 0.0014029455 -0.0032842099 0.0068489278 -347.84218 0 420300 -347.84218 -347.84218 -0.0056366917 -0.0080924256 -0.0066147133 -0.0022029362 -347.84218 0 420400 -347.84218 -347.84218 -0.00077551512 0.0010768361 0.00035550276 -0.0037588842 -347.84218 0 420500 -347.84218 -347.84218 -1.5058431e-05 -1.523328e-05 -1.408498e-05 -1.5857033e-05 -347.84218 0 420600 -347.84218 -347.84218 1.5890905e-08 3.6188486e-08 5.58606e-08 -4.4376371e-08 -347.84218 0 420610 -347.84218 -347.84218 -2.8407128e-09 1.9869979e-08 -4.3035726e-09 -2.4088545e-08 -347.84218 0 Loop time of 52.9096 on 1 procs for 1609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.835921011 -347.842175025 -347.842175025 Force two-norm initial, final = 1.31717 5.45074e-11 Force max component initial, final = 1.22428 2.95101e-11 Final line search alpha, max atom move = 1 2.95101e-11 Iterations, force evaluations = 1609 3218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.254 | 49.254 | 49.254 | 0.0 | 93.09 Neigh | 0.66347 | 0.66347 | 0.66347 | 0.0 | 1.25 Comm | 0.8981 | 0.8981 | 0.8981 | 0.0 | 1.70 Output | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.00 Modify | 0.0036087 | 0.0036087 | 0.0036087 | 0.0 | 0.01 Other | | 2.09 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 90 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 : 420610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420610 -347.96786 -347.96786 -210.39815 210.35425 46.594981 -888.14369 -347.96786 0 420700 -347.97285 -347.97285 -5.1840872 -2.7996081 -7.3251372 -5.4275163 -347.97285 0 420800 -347.97291 -347.97291 -0.60853606 -1.6041509 1.8361917 -2.057649 -347.97291 0 420900 -347.97291 -347.97291 0.63550075 -0.24076722 0.75150453 1.3957649 -347.97291 0 421000 -347.97291 -347.97291 -0.78844181 -0.083555013 -0.81176955 -1.4700009 -347.97291 0 421100 -347.97291 -347.97291 -0.075350262 -0.26067107 -0.65461814 0.68923843 -347.97291 0 421200 -347.97291 -347.97291 0.19204465 0.26645986 0.29796245 0.011711644 -347.97291 0 421300 -347.97291 -347.97291 0.096873211 0.11669619 0.11563055 0.058292889 -347.97291 0 421400 -347.97291 -347.97291 0.082378577 0.15401548 0.15491487 -0.061794615 -347.97291 0 421443 -347.97291 -347.97291 -0.041233539 0.068968562 -0.067009516 -0.12565966 -347.97291 0 Loop time of 27.6541 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.967855082 -347.972910549 -347.972910549 Force two-norm initial, final = 1.16221 0.000195412 Force max component initial, final = 1.08754 0.000153899 Final line search alpha, max atom move = 1 0.000153899 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.358 | 25.358 | 25.358 | 0.0 | 91.70 Neigh | 0.86529 | 0.86529 | 0.86529 | 0.0 | 3.13 Comm | 0.35617 | 0.35617 | 0.35617 | 0.0 | 1.29 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.018155 | 0.018155 | 0.018155 | 0.0 | 0.07 Other | | 1.056 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 421443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421443 -348.07499 -348.07499 -169.53662 120.25578 81.966298 -710.83195 -348.07499 0 421500 -348.07813 -348.07813 -14.626289 -22.291091 -4.5071253 -17.08065 -348.07813 0 421600 -348.07828 -348.07828 -1.2963041 0.28453517 -2.4549268 -1.7185206 -348.07828 0 421700 -348.07828 -348.07828 -0.11512208 1.2500583 0.31066193 -1.9060865 -348.07828 0 421800 -348.07828 -348.07828 -0.76558301 -0.12743235 -0.9005905 -1.2687262 -348.07828 0 421900 -348.07828 -348.07828 -0.48128377 0.13082546 -0.88228764 -0.69238914 -348.07828 0 422000 -348.07828 -348.07828 -0.2341718 -0.035078283 -0.47885748 -0.18857963 -348.07828 0 422100 -348.07828 -348.07828 0.13862995 0.15339866 0.12968347 0.13280773 -348.07828 0 422188 -348.07828 -348.07828 0.018711629 -0.015768157 -0.049704524 0.12160757 -348.07828 0 Loop time of 25.0603 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.074992482 -348.078281945 -348.078281945 Force two-norm initial, final = 0.923823 0.000164912 Force max component initial, final = 0.870215 0.000148896 Final line search alpha, max atom move = 1 0.000148896 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.698 | 22.698 | 22.698 | 0.0 | 90.57 Neigh | 0.79804 | 0.79804 | 0.79804 | 0.0 | 3.18 Comm | 0.35902 | 0.35902 | 0.35902 | 0.0 | 1.43 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 1.203 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 422188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422188 -348.14729 -348.14729 -113.17963 9.7608135 121.89115 -471.19084 -348.14729 0 422200 -348.14845 -348.14845 -24.518542 -8.9372713 -42.302606 -22.315747 -348.14845 0 422300 -348.14878 -348.14878 -0.6150438 -0.89588726 -0.73854816 -0.21069598 -348.14878 0 422400 -348.14878 -348.14878 0.64641303 -0.75634482 -0.44602457 3.1416085 -348.14878 0 422500 -348.14878 -348.14878 0.49620719 0.52213851 1.0938679 -0.12738481 -348.14878 0 422600 -348.14878 -348.14878 0.011372638 -0.037904977 0.0017144976 0.070308394 -348.14878 0 422700 -348.14878 -348.14878 -0.033504141 -0.0088190491 0.0017932198 -0.093486592 -348.14878 0 422800 -348.14878 -348.14878 -0.046338891 -0.0031677088 0.0050857038 -0.14093467 -348.14878 0 422845 -348.14878 -348.14878 0.041406118 0.066115865 0.072861313 -0.014758826 -348.14878 0 Loop time of 21.9783 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147291472 -348.148784665 -348.148784665 Force two-norm initial, final = 0.620133 0.000122153 Force max component initial, final = 0.57673 8.91649e-05 Final line search alpha, max atom move = 1 8.91649e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.91 | 19.91 | 19.91 | 0.0 | 90.59 Neigh | 0.69169 | 0.69169 | 0.69169 | 0.0 | 3.15 Comm | 0.36054 | 0.36054 | 0.36054 | 0.0 | 1.64 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014484 | 0.0014484 | 0.0014484 | 0.0 | 0.01 Other | | 1.014 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 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 : 422845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422845 -348.1783 -348.1783 -48.028038 -109.42749 161.9516 -196.60823 -348.1783 0 422900 -348.17859 -348.17859 4.6414995 12.919456 -0.87042331 1.8754657 -348.17859 0 423000 -348.17861 -348.17861 0.99076581 3.0775605 2.367206 -2.4724691 -348.17861 0 423100 -348.17861 -348.17861 0.57664817 1.7415338 0.97606948 -0.98765883 -348.17861 0 423200 -348.17861 -348.17861 -0.078639523 -0.27480688 0.18228448 -0.14339617 -348.17861 0 423300 -348.17861 -348.17861 0.40170046 0.50471754 0.14974199 0.55064186 -348.17861 0 423400 -348.17861 -348.17861 0.11150059 0.16534613 0.095061275 0.074094378 -348.17861 0 423500 -348.17861 -348.17861 0.073926203 0.021168641 0.0071511499 0.19345882 -348.17861 0 423600 -348.17861 -348.17861 0.077791174 0.090347779 0.076781016 0.066244725 -348.17861 0 423624 -348.17861 -348.17861 0.011181928 -0.024766697 0.0082151771 0.050097302 -348.17861 0 Loop time of 25.5079 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.178297741 -348.178608114 -348.178608114 Force two-norm initial, final = 0.348001 7.02274e-05 Force max component initial, final = 0.240616 6.13132e-05 Final line search alpha, max atom move = 1 6.13132e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.346 | 23.346 | 23.346 | 0.0 | 91.52 Neigh | 0.42453 | 0.42453 | 0.42453 | 0.0 | 1.66 Comm | 0.48965 | 0.48965 | 0.48965 | 0.0 | 1.92 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.09 Other | | 1.226 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 423624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423624 -348.16712 -348.16712 16.740698 -227.35012 197.14373 80.428482 -348.16712 0 423700 -348.16724 -348.16724 -6.5872496 -9.5345303 -4.0955189 -6.1316996 -348.16724 0 423800 -348.16724 -348.16724 0.3448688 -0.17142105 1.118327 0.08770049 -348.16724 0 423900 -348.16724 -348.16724 0.078114761 0.12430583 -0.011690733 0.12172918 -348.16724 0 424000 -348.16724 -348.16724 -0.0077025756 -0.038442167 9.8729299e-05 0.015235711 -348.16724 0 424100 -348.16724 -348.16724 0.0041718297 0.001734219 -0.0079021897 0.01868346 -348.16724 0 424200 -348.16724 -348.16724 0.0045221339 0.0016572473 -0.0023746654 0.01428382 -348.16724 0 424300 -348.16724 -348.16724 7.8969087e-05 0.00011139124 0.00059457733 -0.00046906131 -348.16724 0 424400 -348.16724 -348.16724 -5.9594831e-08 -4.3329585e-08 -7.2897049e-08 -6.2557859e-08 -348.16724 0 424500 -348.16724 -348.16724 -3.3809668e-09 -6.6304882e-09 -3.0677981e-09 -4.44614e-10 -348.16724 0 424557 -348.16724 -348.16724 -6.6749946e-09 -1.4050388e-08 -1.085493e-08 4.8803348e-09 -348.16724 0 Loop time of 30.2595 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.167116314 -348.167239098 -348.167239098 Force two-norm initial, final = 0.38333 2.29114e-11 Force max component initial, final = 0.278224 1.71977e-11 Final line search alpha, max atom move = 1 1.71977e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.312 | 28.312 | 28.312 | 0.0 | 93.56 Neigh | 0.23504 | 0.23504 | 0.23504 | 0.0 | 0.78 Comm | 0.42653 | 0.42653 | 0.42653 | 0.0 | 1.41 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0021605 | 0.0021605 | 0.0021605 | 0.0 | 0.01 Other | | 1.283 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 424557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424557 -348.11872 -348.11872 79.076137 -321.69083 222.45343 336.46582 -348.11872 0 424600 -348.11949 -348.11949 -2.0205876 -3.8455128 -3.3078509 1.0916009 -348.11949 0 424700 -348.11953 -348.11953 -1.0170477 -0.97148875 0.78023704 -2.8598915 -348.11953 0 424800 -348.11953 -348.11953 -1.0774539 -0.82186846 -0.37511213 -2.0353811 -348.11953 0 424900 -348.11953 -348.11953 -0.17871616 -0.45721881 0.74902388 -0.82795356 -348.11953 0 425000 -348.11953 -348.11953 -0.048191818 -0.043360098 -0.043853944 -0.05736141 -348.11953 0 425100 -348.11953 -348.11953 0.0056950023 0.0061438915 0.0080868673 0.002854248 -348.11953 0 425200 -348.11953 -348.11953 0.0044976591 0.0028660615 0.0050039068 0.0056230091 -348.11953 0 425300 -348.11953 -348.11953 -0.0017381818 -0.001304368 -0.0020330389 -0.0018771385 -348.11953 0 425354 -348.11953 -348.11953 -4.7450389e-05 -0.00010477085 -2.6693777e-05 -1.0886541e-05 -348.11953 0 Loop time of 26.374 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.118723117 -348.119530036 -348.119530036 Force two-norm initial, final = 0.643243 1.6676e-07 Force max component initial, final = 0.411764 1.2826e-07 Final line search alpha, max atom move = 1 1.2826e-07 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.311 | 24.311 | 24.311 | 0.0 | 92.18 Neigh | 0.65188 | 0.65188 | 0.65188 | 0.0 | 2.47 Comm | 0.48971 | 0.48971 | 0.48971 | 0.0 | 1.86 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017514 | 0.0017514 | 0.0017514 | 0.0 | 0.01 Other | | 0.9196 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425354 -348.04249 -348.04249 122.45561 -394.37548 234.40121 527.34109 -348.04249 0 425400 -348.04426 -348.04426 -0.82166964 -3.4618705 -1.372415 2.3692765 -348.04426 0 425500 -348.04433 -348.04433 -0.76707596 -1.4554074 -0.31872904 -0.52709145 -348.04433 0 425600 -348.04433 -348.04433 -0.95333456 -0.97810522 -0.83507175 -1.0468267 -348.04433 0 425700 -348.04433 -348.04433 0.85327488 0.83288901 0.044246907 1.6826887 -348.04433 0 425800 -348.04433 -348.04433 0.033643792 0.04759434 0.079234837 -0.025897802 -348.04433 0 425900 -348.04433 -348.04433 0.016755832 0.014815804 0.014583403 0.02086829 -348.04433 0 426000 -348.04433 -348.04433 0.013931323 0.016314992 0.015446113 0.010032865 -348.04433 0 426068 -348.04433 -348.04433 -0.0036562013 -0.012552197 -0.0099437778 0.011527371 -348.04433 0 Loop time of 23.7686 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.042485422 -348.044327145 -348.044327145 Force two-norm initial, final = 0.876672 2.94741e-05 Force max component initial, final = 0.645409 1.53691e-05 Final line search alpha, max atom move = 1 1.53691e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.625 | 21.625 | 21.625 | 0.0 | 90.98 Neigh | 0.60145 | 0.60145 | 0.60145 | 0.0 | 2.53 Comm | 0.46669 | 0.46669 | 0.46669 | 0.0 | 1.96 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 1.073 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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 = 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 : 426068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426068 -347.97034 -347.97034 122.89433 2.7765202 -142.53391 508.44038 -347.97034 0 426100 -347.97179 -347.97179 -34.231942 -52.629289 -9.6651067 -40.40143 -347.97179 0 426200 -347.97191 -347.97191 -18.069758 -24.516883 -14.672823 -15.019569 -347.97191 0 426300 -347.97192 -347.97192 -0.066404485 1.2332596 -0.12430313 -1.30817 -347.97192 0 426400 -347.97192 -347.97192 -0.58906798 -0.60452628 -0.4348999 -0.72777776 -347.97192 0 426500 -347.97193 -347.97193 0.026436034 0.017605631 0.028440166 0.033262305 -347.97193 0 426600 -347.97193 -347.97193 -0.0050693063 -0.018013295 -0.0030514945 0.0058568708 -347.97193 0 426640 -347.97193 -347.97193 -0.033830548 0.020630867 -0.074224583 -0.047897928 -347.97193 0 Loop time of 19.5682 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.970339134 -347.971925053 -347.971925053 Force two-norm initial, final = 0.671618 0.000111228 Force max component initial, final = 0.622357 9.08751e-05 Final line search alpha, max atom move = 1 9.08751e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 88.31 Neigh | 1.2443 | 1.2443 | 1.2443 | 0.0 | 6.36 Comm | 0.35876 | 0.35876 | 0.35876 | 0.0 | 1.83 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0012655 | 0.0012655 | 0.0012655 | 0.0 | 0.01 Other | | 0.6836 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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 = 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 : 426640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426640 -347.8661 -347.8661 174.082 -411.81338 193.91498 740.14439 -347.8661 0 426700 -347.86935 -347.86935 -15.662194 -37.923515 6.3647762 -15.427844 -347.86935 0 426800 -347.86943 -347.86943 -2.6755118 -4.2437732 -4.3197466 0.53698437 -347.86943 0 426900 -347.86943 -347.86943 -0.24455979 -0.048894358 -0.12468217 -0.56010286 -347.86943 0 427000 -347.86943 -347.86943 0.068363643 0.12223634 0.2728405 -0.18998591 -347.86943 0 427100 -347.86943 -347.86943 -0.40962626 -0.42671654 -0.64072313 -0.16143911 -347.86943 0 427200 -347.86943 -347.86943 -0.076065174 -0.059883365 -0.092697213 -0.075614944 -347.86943 0 427300 -347.86943 -347.86943 -0.04080026 -0.058869148 -0.054916131 -0.0086155013 -347.86943 0 427400 -347.86943 -347.86943 0.0021889193 0.0035123204 0.002272187 0.00078225056 -347.86943 0 427500 -347.86943 -347.86943 0.0022061024 0.0033919924 -3.5160222e-06 0.0032298308 -347.86943 0 427600 -347.86943 -347.86943 0.00069623394 3.6329207e-05 0.0008365323 0.0012158403 -347.86943 0 427700 -347.86943 -347.86943 1.6607424e-05 0.00013609448 0.0001857814 -0.00027205361 -347.86943 0 427800 -347.86943 -347.86943 7.0901978e-07 3.9107202e-07 1.389089e-06 3.4689837e-07 -347.86943 0 427900 -347.86943 -347.86943 5.2085504e-08 1.4079732e-07 4.582759e-08 -3.0368403e-08 -347.86943 0 427954 -347.86943 -347.86943 3.5890429e-08 -4.1802783e-09 4.2419651e-08 6.9431916e-08 -347.86943 0 Loop time of 42.9204 on 1 procs for 1314 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.866103556 -347.869432358 -347.869432358 Force two-norm initial, final = 1.09588 1.00843e-10 Force max component initial, final = 0.906095 8.49883e-11 Final line search alpha, max atom move = 1 8.49883e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.973 | 39.973 | 39.973 | 0.0 | 93.13 Neigh | 0.76905 | 0.76905 | 0.76905 | 0.0 | 1.79 Comm | 0.51776 | 0.51776 | 0.51776 | 0.0 | 1.21 Output | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.00 Modify | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 0.01 Other | | 1.657 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 427954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427954 -347.75966 -347.75966 180.96376 -413.77261 183.95103 772.71286 -347.75966 0 428000 -347.76306 -347.76306 19.214531 30.132842 7.3664343 20.144316 -347.76306 0 428100 -347.76321 -347.76321 4.5188227 15.204747 -6.838336 5.1900574 -347.76321 0 428200 -347.76321 -347.76321 0.063477968 -0.010619333 -0.71515316 0.9162064 -347.76321 0 428300 -347.76321 -347.76321 0.8030842 -0.39647153 0.35904846 2.4466757 -347.76321 0 428400 -347.76321 -347.76321 -0.73973098 0.2393666 -0.489013 -1.9695466 -347.76321 0 428500 -347.76321 -347.76321 -0.063117859 -0.13717519 -0.19090343 0.13872504 -347.76321 0 428600 -347.76321 -347.76321 -0.036030853 -0.0057731808 0.0038986481 -0.10621802 -347.76321 0 428649 -347.76321 -347.76321 0.06475836 0.095854672 0.10339369 -0.004973282 -347.76321 0 Loop time of 23.2977 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.759664766 -347.763214526 -347.763214526 Force two-norm initial, final = 1.13032 0.000173492 Force max component initial, final = 0.946145 0.000126607 Final line search alpha, max atom move = 1 0.000126607 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.868 | 20.868 | 20.868 | 0.0 | 89.57 Neigh | 0.82435 | 0.82435 | 0.82435 | 0.0 | 3.54 Comm | 0.37767 | 0.37767 | 0.37767 | 0.0 | 1.62 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015028 | 0.0015028 | 0.0015028 | 0.0 | 0.01 Other | | 1.226 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428649 -347.65858 -347.65858 176.08599 -385.42907 165.64736 748.03968 -347.65858 0 428700 -347.6617 -347.6617 -4.8032637 -42.407588 -5.0477586 33.045556 -347.6617 0 428800 -347.66182 -347.66182 0.15172416 -1.9120622 -0.26524462 2.6324793 -347.66182 0 428900 -347.66182 -347.66182 0.47928349 0.15751749 0.32096333 0.95936965 -347.66182 0 429000 -347.66182 -347.66182 -0.22015535 0.15730542 0.047414655 -0.86518611 -347.66182 0 429100 -347.66182 -347.66182 0.045592867 0.11022562 0.12276375 -0.096210765 -347.66182 0 429200 -347.66182 -347.66182 0.26413374 0.32855105 0.12227845 0.34157171 -347.66182 0 429300 -347.66182 -347.66182 0.077617771 0.076485024 -0.012405698 0.16877399 -347.66182 0 429400 -347.66182 -347.66182 -0.022861366 -0.019094754 -0.020673828 -0.028815516 -347.66182 0 429500 -347.66182 -347.66182 -0.0019096774 -0.0071931355 -0.00056591747 0.0020300209 -347.66182 0 429600 -347.66182 -347.66182 0.00050564114 -0.00057392505 -0.0004908339 0.0025816824 -347.66182 0 429700 -347.66182 -347.66182 0.0022252439 0.003456304 -0.00044252022 0.0036619479 -347.66182 0 429800 -347.66182 -347.66182 1.9169827e-07 2.1785516e-07 1.5603632e-07 2.0120331e-07 -347.66182 0 429900 -347.66182 -347.66182 -5.3308452e-09 1.6366469e-08 -3.2977168e-08 6.181641e-10 -347.66182 0 429909 -347.66182 -347.66182 7.9187756e-10 7.2836475e-09 1.6788339e-09 -6.5868487e-09 -347.66182 0 Loop time of 41.3176 on 1 procs for 1260 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.658584107 -347.661819504 -347.661819504 Force two-norm initial, final = 1.08257 1.45482e-11 Force max component initial, final = 0.916121 8.92415e-12 Final line search alpha, max atom move = 1 8.92415e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.85 | 37.85 | 37.85 | 0.0 | 91.61 Neigh | 0.87504 | 0.87504 | 0.87504 | 0.0 | 2.12 Comm | 0.58681 | 0.58681 | 0.58681 | 0.0 | 1.42 Output | 0.0084679 | 0.0084679 | 0.0084679 | 0.0 | 0.02 Modify | 0.0028319 | 0.0028319 | 0.0028319 | 0.0 | 0.01 Other | | 1.995 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 429909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429909 -347.56927 -347.56927 156.88508 -337.30377 140.0867 667.87232 -347.56927 0 430000 -347.5718 -347.5718 -10.814709 -3.9760886 -21.904256 -6.5637818 -347.5718 0 430100 -347.57181 -347.57181 -0.06779184 1.5281301 -2.1472255 0.41571987 -347.57181 0 430200 -347.57182 -347.57182 1.9296599 -0.36827674 2.6325944 3.524662 -347.57182 0 430300 -347.57182 -347.57182 0.068759745 -0.39859689 0.04913444 0.55574169 -347.57182 0 430400 -347.57182 -347.57182 0.091937282 0.094636464 0.2593978 -0.07822242 -347.57182 0 430500 -347.57182 -347.57182 0.22262927 0.14766408 0.295503 0.22472073 -347.57182 0 430600 -347.57182 -347.57182 0.007844094 0.054146598 0.04492722 -0.075541536 -347.57182 0 430700 -347.57182 -347.57182 0.0053464299 0.087415695 0.044291767 -0.11566817 -347.57182 0 430800 -347.57182 -347.57182 0.00095927519 -0.026506183 0.0018233555 0.027560653 -347.57182 0 430820 -347.57182 -347.57182 -0.0079271773 -0.00048952569 0.033756248 -0.057048254 -347.57182 0 Loop time of 30.1504 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 = -347.569269906 -347.571815885 -347.571815885 Force two-norm initial, final = 0.961016 8.28816e-05 Force max component initial, final = 0.818104 6.98744e-05 Final line search alpha, max atom move = 1 6.98744e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.74 | 27.74 | 27.74 | 0.0 | 92.00 Neigh | 0.68362 | 0.68362 | 0.68362 | 0.0 | 2.27 Comm | 0.5175 | 0.5175 | 0.5175 | 0.0 | 1.72 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.01 Other | | 1.207 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430820 -347.49636 -347.49636 128.91343 -271.93414 110.53955 548.13487 -347.49636 0 430900 -347.49805 -347.49805 1.1228647 -5.0865421 4.9893772 3.4657589 -347.49805 0 431000 -347.49807 -347.49807 0.25164828 0.22540695 0.19690031 0.33263758 -347.49807 0 431100 -347.49807 -347.49807 0.82248188 2.4428168 0.43630671 -0.4116779 -347.49807 0 431200 -347.49807 -347.49807 0.98860833 0.99291437 1.6636281 0.30928256 -347.49807 0 431300 -347.49807 -347.49807 0.45873066 0.3638901 0.2618326 0.75046928 -347.49807 0 431400 -347.49807 -347.49807 -0.054892349 -0.098889652 0.063391872 -0.12917927 -347.49807 0 431500 -347.49807 -347.49807 -0.00045805499 0.0088480334 0.014767924 -0.024990122 -347.49807 0 431600 -347.49807 -347.49807 0.011841697 0.0084339514 0.011458277 0.015632864 -347.49807 0 431700 -347.49807 -347.49807 -0.0077365896 -0.008780042 -0.0088615218 -0.0055682049 -347.49807 0 431800 -347.49807 -347.49807 -0.0072621701 -0.010042728 -0.0098554771 -0.0018883052 -347.49807 0 431874 -347.49807 -347.49807 -1.3386789e-05 0.00014247345 0.00012692619 -0.00030956001 -347.49807 0 Loop time of 34.5304 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.49635782 -347.498065741 -347.498065741 Force two-norm initial, final = 0.785238 1.23478e-06 Force max component initial, final = 0.671556 3.79236e-07 Final line search alpha, max atom move = 1 3.79236e-07 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.125 | 32.125 | 32.125 | 0.0 | 93.04 Neigh | 0.40237 | 0.40237 | 0.40237 | 0.0 | 1.17 Comm | 0.63286 | 0.63286 | 0.63286 | 0.0 | 1.83 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.06 Modify | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.07 Other | | 1.326 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 431874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431874 -347.44293 -347.44293 95.40021 -197.30112 79.733685 403.76806 -347.44293 0 431900 -347.44379 -347.44379 38.484097 73.559485 11.668077 30.22473 -347.44379 0 432000 -347.44386 -347.44386 -0.30326245 -0.69168031 -0.78733878 0.56923175 -347.44386 0 432100 -347.44386 -347.44386 -1.5837824 -0.51422534 0.08180499 -4.3189269 -347.44386 0 432200 -347.44386 -347.44386 0.093695174 -0.20625811 0.097890203 0.38945343 -347.44386 0 432300 -347.44386 -347.44386 0.013300652 0.019299336 -0.0041119845 0.024714605 -347.44386 0 432400 -347.44386 -347.44386 -0.046474014 -0.044146295 -0.017519274 -0.077756473 -347.44386 0 432500 -347.44386 -347.44386 0.0098441361 0.00045284564 0.023161511 0.0059180519 -347.44386 0 432600 -347.44386 -347.44386 -0.00018955842 -0.00016503853 -0.00024726136 -0.00015637536 -347.44386 0 432700 -347.44386 -347.44386 9.0178592e-09 1.0585934e-07 -6.1128608e-08 -1.7677152e-08 -347.44386 0 432800 -347.44386 -347.44386 4.3194243e-09 4.5225724e-09 3.8615298e-09 4.5741705e-09 -347.44386 0 432838 -347.44386 -347.44386 4.3203669e-09 4.1110003e-09 7.8847763e-09 9.653241e-10 -347.44386 0 Loop time of 31.5635 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.442933343 -347.44386092 -347.44386092 Force two-norm initial, final = 0.576526 1.11612e-11 Force max component initial, final = 0.494759 9.66223e-12 Final line search alpha, max atom move = 1 9.66223e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.099 | 29.099 | 29.099 | 0.0 | 92.19 Neigh | 0.56394 | 0.56394 | 0.56394 | 0.0 | 1.79 Comm | 0.42466 | 0.42466 | 0.42466 | 0.0 | 1.35 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.01 Other | | 1.473 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 432838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432838 -347.41095 -347.41095 58.118391 -116.58088 47.842132 243.09392 -347.41095 0 432900 -347.41128 -347.41128 -1.6642752 -2.3578793 -11.363829 8.7288822 -347.41128 0 433000 -347.41129 -347.41129 1.1553593 -0.51412352 3.6460746 0.33412668 -347.41129 0 433100 -347.41129 -347.41129 0.24101506 0.92614675 0.90240703 -1.1055086 -347.41129 0 433200 -347.41129 -347.41129 -0.46781864 0.42173885 -0.71161191 -1.1135829 -347.41129 0 433300 -347.41129 -347.41129 0.17758347 -0.36784963 0.043679807 0.85692022 -347.41129 0 433400 -347.41129 -347.41129 -0.056052031 -0.028507565 -0.04422357 -0.095424958 -347.41129 0 433500 -347.41129 -347.41129 -0.056479689 -0.0093954107 -0.010806985 -0.14923667 -347.41129 0 433600 -347.41129 -347.41129 -0.025094419 -0.0057450271 -0.048305522 -0.021232707 -347.41129 0 433700 -347.41129 -347.41129 0.0077255277 0.020959253 0.0071852728 -0.004967943 -347.41129 0 433800 -347.41129 -347.41129 0.00069041511 0.00082364249 0.00081061838 0.00043698445 -347.41129 0 433872 -347.41129 -347.41129 1.6601069e-05 -7.3545979e-06 5.4016486e-05 3.1413173e-06 -347.41129 0 Loop time of 33.9868 on 1 procs for 1034 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.41095103 -347.411293878 -347.411293878 Force two-norm initial, final = 0.346117 1.02852e-07 Force max component initial, final = 0.297911 6.61995e-08 Final line search alpha, max atom move = 1 6.61995e-08 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.674 | 31.674 | 31.674 | 0.0 | 93.20 Neigh | 0.32277 | 0.32277 | 0.32277 | 0.0 | 0.95 Comm | 0.73557 | 0.73557 | 0.73557 | 0.0 | 2.16 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 0.01 Other | | 1.251 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 433872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433872 -347.4015 -347.4015 16.8054 -35.750685 13.7861 72.380786 -347.4015 0 433900 -347.40154 -347.40154 -0.84463583 17.956728 -23.193706 2.70307 -347.40154 0 434000 -347.40154 -347.40154 0.35821008 1.1270139 0.026782768 -0.079166448 -347.40154 0 434100 -347.40154 -347.40154 -1.9094037 -2.6213093 0.63101016 -3.737912 -347.40154 0 434200 -347.40154 -347.40154 -0.038945643 -0.95391586 0.63638588 0.20069305 -347.40154 0 434300 -347.40154 -347.40154 -0.088231335 0.057655191 -0.42205598 0.099706786 -347.40154 0 434400 -347.40154 -347.40154 0.11853836 0.23383677 0.057899083 0.063879227 -347.40154 0 434500 -347.40154 -347.40154 -0.073429376 0.011169337 -0.037273329 -0.19418414 -347.40154 0 434600 -347.40154 -347.40154 -0.04105946 -0.023149089 -0.068948485 -0.031080807 -347.40154 0 434700 -347.40154 -347.40154 -0.00078314404 0.0079759934 -0.016130742 0.0058053167 -347.40154 0 434800 -347.40154 -347.40154 -0.0092168835 -0.0066183327 -0.0049177843 -0.016114534 -347.40154 0 434900 -347.40154 -347.40154 -0.00022170897 -0.0064873806 -0.0024470783 0.008269332 -347.40154 0 434995 -347.40154 -347.40154 -0.0023640445 -0.0024204297 -0.0024010376 -0.0022706663 -347.40154 0 Loop time of 38.3204 on 1 procs for 1123 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 = -347.401496444 -347.401539499 -347.401539499 Force two-norm initial, final = 0.104732 5.04499e-06 Force max component initial, final = 0.0887086 2.96656e-06 Final line search alpha, max atom move = 1 2.96656e-06 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.738 | 35.738 | 35.738 | 0.0 | 93.26 Neigh | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.38 Comm | 0.69546 | 0.69546 | 0.69546 | 0.0 | 1.81 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.01 Other | | 1.737 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 434995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434995 -347.41486 -347.41486 -21.645507 48.404082 -16.984548 -96.356055 -347.41486 0 435000 -347.41491 -347.41491 5.1703877 -31.98222 48.640199 -1.1468158 -347.41491 0 435100 -347.41493 -347.41493 0.97034634 1.0804073 -1.3652328 3.1958646 -347.41493 0 435200 -347.41493 -347.41493 1.2116135 1.2492175 1.4119344 0.97368851 -347.41493 0 435300 -347.41493 -347.41493 0.23334674 0.68585067 -0.0024089199 0.016598467 -347.41493 0 435400 -347.41493 -347.41493 -0.061872556 0.16671348 -0.30510397 -0.047227176 -347.41493 0 435500 -347.41493 -347.41493 0.021211382 -0.099241192 -0.031767732 0.19464307 -347.41493 0 435600 -347.41493 -347.41493 -0.045698136 -0.075253012 -0.0053734028 -0.056467992 -347.41493 0 435700 -347.41493 -347.41493 -0.0093520778 -0.020941641 0.039331452 -0.046446044 -347.41493 0 435800 -347.41493 -347.41493 -0.031001127 -0.052078444 -0.039600334 -0.0013246041 -347.41493 0 435862 -347.41493 -347.41493 -0.0056836388 0.0019821939 -0.0082634012 -0.010769709 -347.41493 0 Loop time of 28.8185 on 1 procs for 867 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 = -347.414862281 -347.414929319 -347.414929319 Force two-norm initial, final = 0.138849 2.1672e-05 Force max component initial, final = 0.118093 1.31996e-05 Final line search alpha, max atom move = 1 1.31996e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.263 | 27.263 | 27.263 | 0.0 | 94.60 Neigh | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.64 Comm | 0.17782 | 0.17782 | 0.17782 | 0.0 | 0.62 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0022104 | 0.0022104 | 0.0022104 | 0.0 | 0.01 Other | | 1.19 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 435862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435862 -347.45059 -347.45059 -62.008554 126.91475 -49.939714 -263.0007 -347.45059 0 435900 -347.45097 -347.45097 18.46899 16.251599 16.6416 22.513771 -347.45097 0 436000 -347.451 -347.451 -0.7969589 -4.8505863 0.86483629 1.5948733 -347.451 0 436100 -347.451 -347.451 -0.43952528 -0.3084129 -0.41240645 -0.59775649 -347.451 0 436200 -347.451 -347.451 0.55385332 0.54520458 0.81132928 0.3050261 -347.451 0 436300 -347.451 -347.451 -0.10604465 -0.075128313 -0.16404506 -0.07896059 -347.451 0 436400 -347.451 -347.451 -0.029981573 -0.099627673 0.019747611 -0.010064657 -347.451 0 436500 -347.451 -347.451 -0.0024516242 0.046820476 -0.019854005 -0.034321344 -347.451 0 436600 -347.451 -347.451 -0.0016041094 -0.0018764839 -0.0016926098 -0.0012432344 -347.451 0 436700 -347.451 -347.451 5.2872586e-05 4.3605541e-05 5.9498508e-05 5.5513709e-05 -347.451 0 436800 -347.451 -347.451 -5.3844217e-07 1.2740084e-06 -3.7245309e-08 -2.8520896e-06 -347.451 0 436900 -347.451 -347.451 -8.178625e-08 -4.3265845e-07 -2.7445865e-07 4.6175835e-07 -347.451 0 436940 -347.451 -347.451 -2.221974e-08 -2.6354794e-07 4.2117215e-07 -2.2428343e-07 -347.451 0 Loop time of 36.1229 on 1 procs for 1078 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 = -347.450592996 -347.45100145 -347.45100145 Force two-norm initial, final = 0.374369 6.70938e-10 Force max component initial, final = 0.322327 5.16156e-10 Final line search alpha, max atom move = 1 5.16156e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.912 | 32.912 | 32.912 | 0.0 | 91.11 Neigh | 0.84241 | 0.84241 | 0.84241 | 0.0 | 2.33 Comm | 0.53904 | 0.53904 | 0.53904 | 0.0 | 1.49 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0025716 | 0.0025716 | 0.0025716 | 0.0 | 0.01 Other | | 1.827 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436940 -347.50746 -347.50746 -97.634523 203.83721 -81.774159 -414.96663 -347.50746 0 437000 -347.50843 -347.50843 -16.054264 -38.281434 -15.424908 5.5435505 -347.50843 0 437100 -347.50847 -347.50847 0.93285307 -1.9984885 0.88277181 3.9142759 -347.50847 0 437200 -347.50847 -347.50847 -1.4331214 -0.92917631 -1.5240475 -1.8461403 -347.50847 0 437300 -347.50847 -347.50847 -0.96944568 -1.3196774 0.026405268 -1.6150649 -347.50847 0 437400 -347.50847 -347.50847 -0.003621275 0.05086033 -0.23159457 0.16987041 -347.50847 0 437500 -347.50847 -347.50847 0.049604768 0.0039340415 0.04027381 0.10460645 -347.50847 0 437600 -347.50847 -347.50847 -0.05607738 -0.073558096 -0.067601495 -0.02707255 -347.50847 0 437700 -347.50847 -347.50847 0.016241876 0.021907262 0.016740722 0.010077644 -347.50847 0 437714 -347.50847 -347.50847 -0.016175744 0.030241333 0.00010877961 -0.078877345 -347.50847 0 Loop time of 25.3978 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.507458311 -347.508471289 -347.508471289 Force two-norm initial, final = 0.592858 0.000103885 Force max component initial, final = 0.508534 9.66677e-05 Final line search alpha, max atom move = 1 9.66677e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 90.46 Neigh | 0.76833 | 0.76833 | 0.76833 | 0.0 | 3.03 Comm | 0.42365 | 0.42365 | 0.42365 | 0.0 | 1.67 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.021946 | 0.021946 | 0.021946 | 0.0 | 0.09 Other | | 1.21 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 437714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437714 -347.58328 -347.58328 -128.67704 270.80105 -109.98721 -546.84496 -347.58328 0 437800 -347.58504 -347.58504 -1.3942983 -9.0358139 4.9934468 -0.14052764 -347.58504 0 437900 -347.58507 -347.58507 -1.5429535 -0.53842866 -0.9712004 -3.1192316 -347.58507 0 438000 -347.58507 -347.58507 0.75017963 2.0279557 -0.89532729 1.1179105 -347.58507 0 438100 -347.58507 -347.58507 -0.072376806 -0.032124781 -0.18114052 -0.0038651141 -347.58507 0 438200 -347.58507 -347.58507 -0.083163302 -0.037872343 -0.077978054 -0.13363951 -347.58507 0 438300 -347.58507 -347.58507 -0.025391553 -0.0082887203 -0.011534619 -0.05635132 -347.58507 0 438362 -347.58507 -347.58507 -0.0029684394 -0.0018741112 0.0084554508 -0.015486658 -347.58507 0 Loop time of 21.8646 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.583284677 -347.585066402 -347.585066402 Force two-norm initial, final = 0.782843 2.54267e-05 Force max component initial, final = 0.670067 1.89777e-05 Final line search alpha, max atom move = 1 1.89777e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 89.01 Neigh | 1.1469 | 1.1469 | 1.1469 | 0.0 | 5.25 Comm | 0.35804 | 0.35804 | 0.35804 | 0.0 | 1.64 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.021845 | 0.021845 | 0.021845 | 0.0 | 0.10 Other | | 0.8753 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 438362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438362 -347.67469 -347.67469 -153.34122 327.32375 -136.42508 -650.92233 -347.67469 0 438400 -347.67711 -347.67711 48.558258 -5.8940913 78.445011 73.123856 -347.67711 0 438500 -347.67725 -347.67725 -8.4047109 -3.8556206 -23.638425 2.2799123 -347.67725 0 438600 -347.67725 -347.67725 0.20310488 -0.67789499 0.70299862 0.58421102 -347.67725 0 438700 -347.67726 -347.67726 0.5221726 0.13166877 0.90362716 0.53122187 -347.67726 0 438800 -347.67726 -347.67726 0.081970098 0.20289857 0.36328188 -0.32027015 -347.67726 0 438900 -347.67726 -347.67726 -0.10681193 0.027615766 0.02785879 -0.37591034 -347.67726 0 439000 -347.67726 -347.67726 0.18011756 0.27994339 0.16509204 0.095317256 -347.67726 0 439100 -347.67726 -347.67726 -0.028420433 -0.0031218905 -0.043780244 -0.038359163 -347.67726 0 439200 -347.67726 -347.67726 0.0030638754 0.016643338 0.003065638 -0.01051735 -347.67726 0 439300 -347.67726 -347.67726 0.00027916455 -0.00033796246 -0.0010275134 0.0022029695 -347.67726 0 439400 -347.67726 -347.67726 0.0023280272 0.002831505 0.0018754473 0.0022771291 -347.67726 0 439500 -347.67726 -347.67726 3.7083466e-07 -1.1365058e-05 1.3864769e-05 -1.3872067e-06 -347.67726 0 439600 -347.67726 -347.67726 -1.4454091e-08 -1.9020837e-08 3.5303764e-10 -2.4694474e-08 -347.67726 0 439630 -347.67726 -347.67726 -3.5037297e-09 -2.2824736e-08 1.0543414e-08 1.770133e-09 -347.67726 0 Loop time of 42.1502 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.674685613 -347.677255317 -347.677255317 Force two-norm initial, final = 0.935673 3.7491e-11 Force max component initial, final = 0.797468 2.79526e-11 Final line search alpha, max atom move = 1 2.79526e-11 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.476 | 38.476 | 38.476 | 0.0 | 91.28 Neigh | 1.1485 | 1.1485 | 1.1485 | 0.0 | 2.72 Comm | 0.63291 | 0.63291 | 0.63291 | 0.0 | 1.50 Output | 0.020935 | 0.020935 | 0.020935 | 0.0 | 0.05 Modify | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.01 Other | | 1.869 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439630 -347.77677 -347.77677 -168.91909 366.98336 -158.43862 -715.30202 -347.77677 0 439700 -347.77981 -347.77981 1.1245484 22.461325 -17.58387 -1.5038094 -347.77981 0 439800 -347.77995 -347.77995 -1.3281644 -1.9767333 0.15662268 -2.1643826 -347.77995 0 439900 -347.77995 -347.77995 -0.45744724 -0.075530336 0.51277116 -1.8095825 -347.77995 0 440000 -347.77995 -347.77995 0.69432625 1.9605044 -0.021583478 0.14405779 -347.77995 0 440100 -347.77995 -347.77995 0.08827158 -0.11817277 0.071118454 0.31186906 -347.77995 0 440200 -347.77995 -347.77995 0.0044680486 0.017869281 0.012840499 -0.017305634 -347.77995 0 440300 -347.77995 -347.77995 0.011044205 0.0091720543 0.012433539 0.01152702 -347.77995 0 440400 -347.77995 -347.77995 -0.0010829105 -0.0013745395 -0.00088217447 -0.0009920176 -347.77995 0 440500 -347.77995 -347.77995 2.1303033e-07 -8.1902622e-07 1.1855501e-06 2.7256713e-07 -347.77995 0 440600 -347.77995 -347.77995 -4.02401e-09 -2.5152896e-08 3.1599053e-08 -1.8518186e-08 -347.77995 0 440602 -347.77995 -347.77995 -9.8169463e-10 4.245907e-09 -9.41534e-09 2.2243492e-09 -347.77995 0 Loop time of 32.2916 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.776772259 -347.779948995 -347.779948995 Force two-norm initial, final = 1.03425 1.77477e-11 Force max component initial, final = 0.876178 1.15321e-11 Final line search alpha, max atom move = 1 1.15321e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.257 | 29.257 | 29.257 | 0.0 | 90.60 Neigh | 0.87863 | 0.87863 | 0.87863 | 0.0 | 2.72 Comm | 0.54852 | 0.54852 | 0.54852 | 0.0 | 1.70 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.01 Other | | 1.605 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 440602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440602 -347.88284 -347.88284 -171.89647 389.19771 -174.61441 -730.27272 -347.88284 0 440700 -347.88621 -347.88621 5.2532877 3.670521 6.2298507 5.8594912 -347.88621 0 440800 -347.88625 -347.88625 -0.23217399 2.5284397 -3.2634093 0.038447599 -347.88625 0 440900 -347.88625 -347.88625 0.022578599 -0.22690868 0.11229912 0.18234536 -347.88625 0 441000 -347.88625 -347.88625 -0.14491845 -0.3276607 0.092838484 -0.19993312 -347.88625 0 441100 -347.88625 -347.88625 -0.10110298 -0.11786756 -0.10677792 -0.07866345 -347.88625 0 441200 -347.88625 -347.88625 -0.056450153 -0.079558472 -0.078066127 -0.011725859 -347.88625 0 441300 -347.88625 -347.88625 -0.053596107 -0.076302873 -0.079409698 -0.0050757495 -347.88625 0 441400 -347.88625 -347.88625 0.0073233336 0.0093779569 -0.0027551739 0.015347218 -347.88625 0 441500 -347.88625 -347.88625 0.0011261133 0.00054153303 -0.0010183131 0.00385512 -347.88625 0 441569 -347.88625 -347.88625 -0.00031890192 4.3266542e-05 2.7992159e-05 -0.0010279645 -347.88625 0 Loop time of 31.9938 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.882844367 -347.886247403 -347.886247403 Force two-norm initial, final = 1.0672 1.84902e-06 Force max component initial, final = 0.894335 1.25906e-06 Final line search alpha, max atom move = 1 1.25906e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.182 | 29.182 | 29.182 | 0.0 | 91.21 Neigh | 0.7878 | 0.7878 | 0.7878 | 0.0 | 2.46 Comm | 0.63155 | 0.63155 | 0.63155 | 0.0 | 1.97 Output | 0.020814 | 0.020814 | 0.020814 | 0.0 | 0.07 Modify | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.07 Other | | 1.349 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 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 : 441569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441569 -347.98422 -347.98422 -161.64308 386.60683 -183.37168 -688.16438 -347.98422 0 441600 -347.98709 -347.98709 -4.8568281 7.2667879 -5.1956081 -16.641664 -347.98709 0 441700 -347.98731 -347.98731 -2.0729777 -0.6000807 -1.6599948 -3.9588575 -347.98731 0 441800 -347.98732 -347.98732 0.73362327 0.84714065 0.71854754 0.6351816 -347.98732 0 441900 -347.98732 -347.98732 -0.41154001 -0.61966023 -0.41454219 -0.2004176 -347.98732 0 442000 -347.98732 -347.98732 0.23718874 0.012570443 0.3423843 0.35661148 -347.98732 0 442100 -347.98732 -347.98732 0.20554686 0.18643068 0.10141734 0.32879255 -347.98732 0 442200 -347.98732 -347.98732 0.035138729 -0.016284092 -0.020042594 0.14174287 -347.98732 0 442300 -347.98732 -347.98732 -0.00058847838 -0.012851425 0.0071176154 0.0039683743 -347.98732 0 442400 -347.98732 -347.98732 -0.014914655 -0.016509318 -0.011722661 -0.016511986 -347.98732 0 442467 -347.98732 -347.98732 -0.00083437196 0.0016332705 0.00027995394 -0.0044163404 -347.98732 0 Loop time of 29.9284 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.984219268 -347.987317745 -347.987317745 Force two-norm initial, final = 1.02187 1.11559e-05 Force max component initial, final = 0.842595 5.40812e-06 Final line search alpha, max atom move = 1 5.40812e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.231 | 27.231 | 27.231 | 0.0 | 90.99 Neigh | 1.0144 | 1.0144 | 1.0144 | 0.0 | 3.39 Comm | 0.53355 | 0.53355 | 0.53355 | 0.0 | 1.78 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 1.147 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 442467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442467 -348.07058 -348.07058 -137.47036 354.47808 -183.32302 -583.56616 -348.07058 0 442500 -348.07271 -348.07271 29.305797 -2.5992662 -88.806925 179.32358 -348.07271 0 442600 -348.07284 -348.07284 -1.4347808 2.1263028 -10.328737 3.898092 -348.07284 0 442700 -348.07285 -348.07285 -1.3145704 -0.36874241 -2.073294 -1.5016747 -348.07285 0 442800 -348.07285 -348.07285 -2.7964955 -2.4396398 -4.4662279 -1.4836188 -348.07285 0 442900 -348.07285 -348.07285 -0.018358224 0.043889235 -0.049904168 -0.049059739 -348.07285 0 443000 -348.07285 -348.07285 -0.0891919 -0.025740696 -0.1514308 -0.090404202 -348.07285 0 443100 -348.07285 -348.07285 -0.00557222 -0.0002620587 -0.008004276 -0.0084503255 -348.07285 0 443200 -348.07285 -348.07285 -0.00021041392 -6.6608124e-05 -3.1239932e-05 -0.00053339369 -348.07285 0 443300 -348.07285 -348.07285 -9.1281113e-09 -1.8790731e-07 -2.6382593e-07 4.243489e-07 -348.07285 0 443365 -348.07285 -348.07285 -2.106496e-10 2.2798782e-09 3.035815e-10 -3.2154085e-09 -348.07285 0 Loop time of 30.4165 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.070581996 -348.072849112 -348.072849112 Force two-norm initial, final = 0.890086 7.10274e-12 Force max component initial, final = 0.714391 3.93672e-12 Final line search alpha, max atom move = 1 3.93672e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.47 | 27.47 | 27.47 | 0.0 | 90.31 Neigh | 1.2214 | 1.2214 | 1.2214 | 0.0 | 4.02 Comm | 0.52596 | 0.52596 | 0.52596 | 0.0 | 1.73 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.01 Other | | 1.197 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 132 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 : 443365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443365 -348.13099 -348.13099 -94.693311 292.23868 -171.87132 -404.44729 -348.13099 0 443400 -348.13207 -348.13207 -19.872483 -8.0596176 -61.255067 9.6972363 -348.13207 0 443500 -348.13213 -348.13213 1.9986827 -5.4207937 6.8712096 4.5456323 -348.13213 0 443600 -348.13213 -348.13213 -0.15444037 -2.0842743 2.7184796 -1.0975264 -348.13213 0 443700 -348.13213 -348.13213 0.32887302 -0.08845946 0.62632858 0.44874995 -348.13213 0 443800 -348.13213 -348.13213 -0.010876341 -0.05358022 0.017242483 0.0037087136 -348.13213 0 443900 -348.13213 -348.13213 -0.0097548666 -0.038501268 0.0099606494 -0.00072398081 -348.13213 0 444000 -348.13213 -348.13213 -0.001467894 -0.0027874609 -0.0010553325 -0.00056088871 -348.13213 0 444022 -348.13213 -348.13213 -0.0021978602 -0.0035804926 -0.0046410573 0.0016279692 -348.13213 0 Loop time of 21.8917 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.130989395 -348.132132585 -348.132132585 Force two-norm initial, final = 0.662368 7.75083e-06 Force max component initial, final = 0.495042 5.68089e-06 Final line search alpha, max atom move = 1 5.68089e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.982 | 19.982 | 19.982 | 0.0 | 91.28 Neigh | 0.43149 | 0.43149 | 0.43149 | 0.0 | 1.97 Comm | 0.48141 | 0.48141 | 0.48141 | 0.0 | 2.20 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.10 Other | | 0.9748 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 444022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444022 -348.15575 -348.15575 -36.809848 202.44008 -149.38541 -163.48422 -348.15575 0 444100 -348.15598 -348.15598 4.3249058 5.2494173 0.80003448 6.9252657 -348.15598 0 444200 -348.15599 -348.15599 -0.11990961 0.33713122 -0.54941117 -0.14744888 -348.15599 0 444300 -348.15599 -348.15599 0.73191104 0.85920059 -0.17183801 1.5083705 -348.15599 0 444400 -348.15599 -348.15599 -0.047945333 0.015703411 -0.14217202 -0.017367393 -348.15599 0 444500 -348.15599 -348.15599 -0.18790291 -0.163928 -0.079336431 -0.3204443 -348.15599 0 444600 -348.15599 -348.15599 -0.060662938 -0.045847057 -0.053227493 -0.082914265 -348.15599 0 444700 -348.15599 -348.15599 -0.026926323 0.0062097346 0.022839318 -0.10982802 -348.15599 0 444800 -348.15599 -348.15599 0.013508285 0.0090877415 0.018706255 0.012730858 -348.15599 0 444900 -348.15599 -348.15599 0.0045308466 0.0058016805 0.0056907292 0.0021001302 -348.15599 0 444939 -348.15599 -348.15599 -0.006131093 -0.0061061883 -0.013438362 0.0011512716 -348.15599 0 Loop time of 30.2531 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.155745763 -348.155990336 -348.155990336 Force two-norm initial, final = 0.372967 2.19985e-05 Force max component initial, final = 0.24776 1.64481e-05 Final line search alpha, max atom move = 1 1.64481e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.641 | 27.641 | 27.641 | 0.0 | 91.36 Neigh | 0.69304 | 0.69304 | 0.69304 | 0.0 | 2.29 Comm | 0.64573 | 0.64573 | 0.64573 | 0.0 | 2.13 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.022456 | 0.022456 | 0.022456 | 0.0 | 0.07 Other | | 1.251 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 77 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444939 -348.13884 -348.13884 28.315589 89.161084 -117.79453 113.58021 -348.13884 0 445000 -348.13896 -348.13896 -5.5360252 -7.3474772 -2.1582147 -7.1023837 -348.13896 0 445100 -348.13897 -348.13897 -1.2084441 -3.4023923 1.0729453 -1.2958853 -348.13897 0 445200 -348.13897 -348.13897 -1.9650543 -0.84600544 -4.0112243 -1.0379331 -348.13897 0 445300 -348.13897 -348.13897 -0.127941 -0.14283775 -0.21012622 -0.030859028 -348.13897 0 445400 -348.13897 -348.13897 -0.024597574 -0.011098105 0.25315539 -0.31585 -348.13897 0 445500 -348.13897 -348.13897 0.011264072 -0.12857525 -0.0013967652 0.16376423 -348.13897 0 445600 -348.13897 -348.13897 -0.0033340849 -0.027356052 0.033801212 -0.016447415 -348.13897 0 445700 -348.13897 -348.13897 -0.049410941 -0.042712762 -0.0447105 -0.060809561 -348.13897 0 445800 -348.13897 -348.13897 -0.0018409959 0.014183708 0.017192115 -0.03689881 -348.13897 0 445900 -348.13897 -348.13897 0.0038749683 0.0027251363 0.0019506471 0.0069491217 -348.13897 0 446000 -348.13897 -348.13897 -7.5116503e-05 -0.0022150531 0.0018877056 0.00010199795 -348.13897 0 446100 -348.13897 -348.13897 3.7049577e-07 -3.0216825e-07 9.4939817e-07 4.6425739e-07 -348.13897 0 446141 -348.13897 -348.13897 -4.7901012e-09 -2.0897775e-08 -7.5653806e-09 1.4092852e-08 -348.13897 0 Loop time of 38.898 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138837081 -348.138969237 -348.138969237 Force two-norm initial, final = 0.23364 8.02544e-11 Force max component initial, final = 0.144159 2.55744e-11 Final line search alpha, max atom move = 1 2.55744e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.167 | 36.167 | 36.167 | 0.0 | 92.98 Neigh | 0.16144 | 0.16144 | 0.16144 | 0.0 | 0.42 Comm | 0.80407 | 0.80407 | 0.80407 | 0.0 | 2.07 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.05 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.06 Other | | 1.722 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 25 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 : 446141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446141 -348.07988 -348.07988 97.038468 -31.472166 -81.6306 404.21817 -348.07988 0 446200 -348.08088 -348.08088 -2.5667082 -9.7176207 6.9942763 -4.9767802 -348.08088 0 446300 -348.08093 -348.08093 -1.3304151 -0.94473896 -1.5755601 -1.4709464 -348.08093 0 446400 -348.08093 -348.08093 -0.4527629 -0.81913556 -0.067436663 -0.47171647 -348.08093 0 446500 -348.08093 -348.08093 0.1434876 0.054223264 0.19269077 0.18354877 -348.08093 0 446600 -348.08093 -348.08093 -0.10212333 -0.34177732 0.0041739438 0.031233374 -348.08093 0 446700 -348.08093 -348.08093 0.12571775 0.050929606 0.15549856 0.17072509 -348.08093 0 446800 -348.08093 -348.08093 -0.037065366 -0.008952077 0.0073777801 -0.1096218 -348.08093 0 446818 -348.08093 -348.08093 0.0283414 0.0022411627 -0.01033083 0.093113867 -348.08093 0 Loop time of 22.7402 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.079876928 -348.080932065 -348.080932065 Force two-norm initial, final = 0.527363 0.000115533 Force max component initial, final = 0.494705 0.000113948 Final line search alpha, max atom move = 1 0.000113948 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.706 | 20.706 | 20.706 | 0.0 | 91.05 Neigh | 0.7277 | 0.7277 | 0.7277 | 0.0 | 3.20 Comm | 0.5058 | 0.5058 | 0.5058 | 0.0 | 2.22 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 0.7991 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 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 : 446818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446818 -347.98437 -347.98437 158.81046 -146.68002 -43.684711 666.79611 -347.98437 0 446900 -347.98708 -347.98708 6.4248944 7.1588548 1.3272045 10.788624 -347.98708 0 447000 -347.9871 -347.9871 2.0141166 2.629212 -2.4592646 5.8724023 -347.9871 0 447100 -347.9871 -347.9871 0.38805232 1.6086137 -1.7612331 1.3167764 -347.9871 0 447200 -347.9871 -347.9871 0.10667815 0.35434594 0.14369355 -0.17800503 -347.9871 0 447300 -347.9871 -347.9871 0.19492917 0.53542265 0.14920809 -0.099843243 -347.9871 0 447400 -347.9871 -347.9871 -0.011815448 -0.042893001 0.2378395 -0.23039284 -347.9871 0 447500 -347.9871 -347.9871 0.057200805 -0.060528056 -0.057642685 0.28977316 -347.9871 0 447600 -347.9871 -347.9871 0.015928877 -0.019937215 -0.02770507 0.095428917 -347.9871 0 447700 -347.9871 -347.9871 0.039829983 0.014910682 0.014020975 0.090558292 -347.9871 0 447800 -347.9871 -347.9871 0.047686896 0.023131521 0.019493911 0.10043525 -347.9871 0 447900 -347.9871 -347.9871 -0.034036064 -0.037101835 -0.038306884 -0.026699472 -347.9871 0 448000 -347.9871 -347.9871 0.042367293 0.044743303 0.0081552612 0.074203314 -347.9871 0 448100 -347.9871 -347.9871 -7.5629553e-05 -6.1507834e-05 -5.7457609e-05 -0.00010792322 -347.9871 0 448200 -347.9871 -347.9871 1.0822049e-07 3.4605701e-07 1.0968095e-07 -1.310765e-07 -347.9871 0 448239 -347.9871 -347.9871 -1.7213438e-08 -1.6144157e-08 -1.4792347e-08 -2.070381e-08 -347.9871 0 Loop time of 46.5864 on 1 procs for 1421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.984368193 -347.987099311 -347.987099311 Force two-norm initial, final = 0.871054 3.70674e-11 Force max component initial, final = 0.816145 2.53378e-11 Final line search alpha, max atom move = 1 2.53378e-11 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.997 | 42.997 | 42.997 | 0.0 | 92.29 Neigh | 0.68629 | 0.68629 | 0.68629 | 0.0 | 1.47 Comm | 0.66162 | 0.66162 | 0.66162 | 0.0 | 1.42 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0031164 | 0.0031164 | 0.0031164 | 0.0 | 0.01 Other | | 2.238 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 448239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448239 -347.86211 -347.86211 205.3203 -244.79488 -10.882384 871.63816 -347.86211 0 448300 -347.8665 -347.8665 -11.455819 -30.067143 0.028308668 -4.3286224 -347.8665 0 448400 -347.86664 -347.86664 -3.9586068 -5.7136989 -1.6650364 -4.4970851 -347.86664 0 448500 -347.86665 -347.86665 0.64057671 0.65479067 0.92166765 0.34527181 -347.86665 0 448600 -347.86665 -347.86665 -1.4992339 -2.2302662 -1.0343601 -1.2330755 -347.86665 0 448700 -347.86665 -347.86665 -0.062781926 -0.25077875 -0.12035833 0.1827913 -347.86665 0 448800 -347.86665 -347.86665 -0.26592745 -0.11841743 -0.23875629 -0.44060863 -347.86665 0 448900 -347.86665 -347.86665 -0.19299654 -0.33097199 -0.20183617 -0.046181473 -347.86665 0 449000 -347.86665 -347.86665 0.046276438 0.22292317 -0.09334762 0.0092537673 -347.86665 0 449100 -347.86665 -347.86665 -0.078776549 0.10729924 -0.21267397 -0.13095491 -347.86665 0 449200 -347.86665 -347.86665 -0.0042941316 -0.10805779 0.13639488 -0.041219479 -347.86665 0 449242 -347.86665 -347.86665 -0.091874094 -0.055424968 -0.1063647 -0.11383261 -347.86665 0 Loop time of 33.0246 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.862112063 -347.866646846 -347.866646846 Force two-norm initial, final = 1.15122 0.000207282 Force max component initial, final = 1.06705 0.000139329 Final line search alpha, max atom move = 1 0.000139329 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.23 | 30.23 | 30.23 | 0.0 | 91.54 Neigh | 0.53248 | 0.53248 | 0.53248 | 0.0 | 1.61 Comm | 0.5968 | 0.5968 | 0.5968 | 0.0 | 1.81 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0022736 | 0.0022736 | 0.0022736 | 0.0 | 0.01 Other | | 1.662 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449242 -347.72454 -347.72454 233.41364 -316.30463 15.827313 1000.7182 -347.72454 0 449300 -347.73017 -347.73017 7.7341647 -4.040553 25.613228 1.629819 -347.73017 0 449400 -347.73035 -347.73035 1.9837738 0.16274302 3.3297507 2.4588276 -347.73035 0 449500 -347.73036 -347.73036 -3.0318212 -2.2492826 -4.4426138 -2.4035673 -347.73036 0 449600 -347.73036 -347.73036 1.4290411 2.300694 0.97588894 1.0105403 -347.73036 0 449700 -347.73036 -347.73036 -0.7614309 -0.62682185 -0.64831244 -1.0091584 -347.73036 0 449800 -347.73036 -347.73036 0.24885219 0.74880596 -0.1424073 0.14015791 -347.73036 0 449900 -347.73036 -347.73036 -0.037462829 -0.037799379 0.1083334 -0.18292251 -347.73036 0 450000 -347.73036 -347.73036 -0.002626354 -0.00099789949 0.0093012169 -0.016182379 -347.73036 0 450100 -347.73036 -347.73036 0.0019593083 0.0014381896 0.00040405546 0.0040356797 -347.73036 0 450200 -347.73036 -347.73036 -0.00043119001 -0.0025279259 -0.00034468939 0.0015790452 -347.73036 0 450300 -347.73036 -347.73036 0.0018079913 0.0016992565 0.0020070068 0.0017177104 -347.73036 0 450400 -347.73036 -347.73036 9.2357238e-06 0.00013234605 0.00010077851 -0.00020541739 -347.73036 0 450500 -347.73036 -347.73036 6.7357222e-06 4.6983593e-05 -3.8012572e-06 -2.2975169e-05 -347.73036 0 450600 -347.73036 -347.73036 -3.7867051e-09 5.7281421e-08 -1.4000896e-08 -5.464064e-08 -347.73036 0 450700 -347.73036 -347.73036 -3.2985932e-08 -4.9351955e-08 4.2607504e-09 -5.3866591e-08 -347.73036 0 450789 -347.73036 -347.73036 1.6916113e-08 4.7159064e-08 2.7789795e-08 -2.420052e-08 -347.73036 0 Loop time of 50.8767 on 1 procs for 1547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.72453516 -347.730360973 -347.730360973 Force two-norm initial, final = 1.33336 7.49412e-11 Force max component initial, final = 1.22534 5.77734e-11 Final line search alpha, max atom move = 1 5.77734e-11 Iterations, force evaluations = 1547 3094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.098 | 47.098 | 47.098 | 0.0 | 92.57 Neigh | 0.88386 | 0.88386 | 0.88386 | 0.0 | 1.74 Comm | 0.91001 | 0.91001 | 0.91001 | 0.0 | 1.79 Output | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.00 Modify | 0.040028 | 0.040028 | 0.040028 | 0.0 | 0.08 Other | | 1.944 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 450789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450789 -347.58243 -347.58243 247.16843 -352.69167 32.904854 1061.2921 -347.58243 0 450800 -347.58744 -347.58744 43.7203 38.064085 -27.894497 120.99131 -347.58744 0 450900 -347.58875 -347.58875 -0.92290673 -0.37215807 15.259127 -17.655689 -347.58875 0 451000 -347.58876 -347.58876 -0.34116756 0.089860067 0.076342786 -1.1897055 -347.58876 0 451100 -347.58876 -347.58876 1.4203811 1.2385259 1.8224498 1.2001677 -347.58876 0 451200 -347.58876 -347.58876 -0.070804346 -0.2237701 -0.084168797 0.095525856 -347.58876 0 451300 -347.58876 -347.58876 0.021376614 -0.027534204 -0.059734803 0.15139885 -347.58876 0 451400 -347.58876 -347.58876 0.035989246 0.0058470559 0.0084360984 0.093684584 -347.58876 0 451453 -347.58876 -347.58876 -0.033103205 -0.051622377 -0.052432907 0.0047456702 -347.58876 0 Loop time of 22.2956 on 1 procs for 664 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.582426486 -347.588759565 -347.588759565 Force two-norm initial, final = 1.41985 9.08046e-05 Force max component initial, final = 1.29985 6.42308e-05 Final line search alpha, max atom move = 1 6.42308e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 89.10 Neigh | 1.0163 | 1.0163 | 1.0163 | 0.0 | 4.56 Comm | 0.45253 | 0.45253 | 0.45253 | 0.0 | 2.03 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.9595 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 451453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451453 -347.44473 -347.44473 242.75251 -363.1895 43.879631 1047.5674 -347.44473 0 451500 -347.45052 -347.45052 34.264849 21.892108 44.708046 36.194393 -347.45052 0 451600 -347.45077 -347.45077 -3.2578671 -2.9232503 -14.908147 8.0577963 -347.45077 0 451700 -347.45077 -347.45077 0.18630845 -1.6244778 0.77074603 1.4126571 -347.45077 0 451800 -347.45077 -347.45077 0.29441429 -0.80919065 0.21994582 1.4724877 -347.45077 0 451900 -347.45077 -347.45077 0.19909445 0.2154773 0.0071646552 0.37464138 -347.45077 0 452000 -347.45077 -347.45077 -0.016940549 -0.00099205549 0.0021326756 -0.051962266 -347.45077 0 452100 -347.45077 -347.45077 -0.099221957 -0.094062375 -0.099418642 -0.10418485 -347.45077 0 452133 -347.45077 -347.45077 0.0037847761 0.0011154073 0.024940324 -0.014701403 -347.45077 0 Loop time of 22.8639 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 = -347.44472985 -347.450772136 -347.450772136 Force two-norm initial, final = 1.40723 3.59206e-05 Force max component initial, final = 1.2834 3.05608e-05 Final line search alpha, max atom move = 1 3.05608e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.818 | 20.818 | 20.818 | 0.0 | 91.05 Neigh | 0.95781 | 0.95781 | 0.95781 | 0.0 | 4.19 Comm | 0.18958 | 0.18958 | 0.18958 | 0.0 | 0.83 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.01 Other | | 0.8969 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 452133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452133 -347.31826 -347.31826 225.33694 -347.92799 47.010345 976.92847 -347.31826 0 452200 -347.32335 -347.32335 6.7282386 48.835423 -45.043862 16.393155 -347.32335 0 452300 -347.32342 -347.32342 9.395707 4.4167366 18.742966 5.0274187 -347.32342 0 452400 -347.32342 -347.32342 -0.47712044 -0.70863244 -0.50455344 -0.21817544 -347.32342 0 452500 -347.32342 -347.32342 -0.0021125425 0.026897361 -0.072519203 0.039284215 -347.32342 0 452600 -347.32342 -347.32342 0.038108069 0.10591103 0.10499675 -0.096583572 -347.32342 0 452700 -347.32342 -347.32342 0.0054685314 -0.016178557 -0.013980915 0.046565066 -347.32342 0 452766 -347.32342 -347.32342 -0.0063890642 -0.0047909049 -0.0047767435 -0.009599544 -347.32342 0 Loop time of 21.244 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.318258822 -347.323422849 -347.323422849 Force two-norm initial, final = 1.31589 2.14958e-05 Force max component initial, final = 1.1972 1.17627e-05 Final line search alpha, max atom move = 1 1.17627e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.381 | 19.381 | 19.381 | 0.0 | 91.23 Neigh | 0.56222 | 0.56222 | 0.56222 | 0.0 | 2.65 Comm | 0.37905 | 0.37905 | 0.37905 | 0.0 | 1.78 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013816 | 0.0013816 | 0.0013816 | 0.0 | 0.01 Other | | 0.9201 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 452766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452766 -347.20793 -347.20793 198.38933 -312.19223 44.375975 862.98424 -347.20793 0 452800 -347.21166 -347.21166 -8.6556724 -75.135449 22.751799 26.416633 -347.21166 0 452900 -347.2119 -347.2119 -13.274216 -19.794655 -26.32146 6.2934666 -347.2119 0 453000 -347.21191 -347.21191 -0.87359138 -0.56791571 -1.3363985 -0.71645996 -347.21191 0 453100 -347.21191 -347.21191 0.30553982 -0.09418092 0.19722751 0.81357289 -347.21191 0 453200 -347.21191 -347.21191 -0.054296019 -0.45073899 -0.054180927 0.34203186 -347.21191 0 453300 -347.21191 -347.21191 0.003619287 -0.015188448 -0.028394515 0.054440823 -347.21191 0 453400 -347.21191 -347.21191 0.00034025451 0.00056061223 0.0010115537 -0.0005514024 -347.21191 0 453500 -347.21191 -347.21191 4.9288489e-05 3.4768354e-05 6.9776126e-05 4.3320987e-05 -347.21191 0 453577 -347.21191 -347.21191 -9.6622665e-09 -1.7228808e-08 -1.2072468e-08 3.1447613e-10 -347.21191 0 Loop time of 27.2947 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.207929196 -347.21190648 -347.21190648 Force two-norm initial, final = 1.16416 4.82248e-11 Force max component initial, final = 1.05785 2.11279e-11 Final line search alpha, max atom move = 1 2.11279e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.61 | 24.61 | 24.61 | 0.0 | 90.16 Neigh | 1.0136 | 1.0136 | 1.0136 | 0.0 | 3.71 Comm | 0.51962 | 0.51962 | 0.51962 | 0.0 | 1.90 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.08 Modify | 0.022181 | 0.022181 | 0.022181 | 0.0 | 0.08 Other | | 1.109 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453577 -347.11714 -347.11714 163.76089 -263.39144 38.907973 715.76613 -347.11714 0 453600 -347.11955 -347.11955 -28.376956 64.728876 -84.237692 -65.622054 -347.11955 0 453700 -347.11985 -347.11985 1.7401813 6.4283125 -0.68722407 -0.52054445 -347.11985 0 453800 -347.11986 -347.11986 -0.24319046 -0.40432454 -0.18013516 -0.14511168 -347.11986 0 453900 -347.11986 -347.11986 -0.28914929 -0.41667969 -0.13232179 -0.31844638 -347.11986 0 454000 -347.11986 -347.11986 -0.22703643 -0.077401097 -0.37480993 -0.22889826 -347.11986 0 454100 -347.11986 -347.11986 -0.017307952 -0.0095957705 -0.020069258 -0.022258827 -347.11986 0 454127 -347.11986 -347.11986 0.0042827528 0.010843185 -0.0022682326 0.0042733056 -347.11986 0 Loop time of 18.7516 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.117142667 -347.119861834 -347.119861834 Force two-norm initial, final = 0.967356 1.7915e-05 Force max component initial, final = 0.877607 1.32995e-05 Final line search alpha, max atom move = 1 1.32995e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.677 | 16.677 | 16.677 | 0.0 | 88.93 Neigh | 0.89405 | 0.89405 | 0.89405 | 0.0 | 4.77 Comm | 0.37358 | 0.37358 | 0.37358 | 0.0 | 1.99 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.01 Other | | 0.8059 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454127 -347.0481 -347.0481 126.98924 -199.42833 31.459897 548.93615 -347.0481 0 454200 -347.04967 -347.04967 4.5853156 7.1120193 6.6170604 0.02686714 -347.04967 0 454300 -347.04969 -347.04969 0.27804603 3.3343398 -3.1228088 0.6226071 -347.04969 0 454400 -347.04969 -347.04969 0.72541519 2.1764075 -0.073074961 0.072913048 -347.04969 0 454500 -347.04969 -347.04969 -0.20940175 -1.0401518 0.30782842 0.10411808 -347.04969 0 454600 -347.04969 -347.04969 0.047921885 0.026513189 0.050355965 0.066896501 -347.04969 0 454700 -347.04969 -347.04969 -0.00025717739 0.00014261131 -0.00010976005 -0.00080438342 -347.04969 0 454800 -347.04969 -347.04969 0.00023901852 0.00015094776 0.00025901989 0.00030708793 -347.04969 0 454900 -347.04969 -347.04969 6.3624313e-07 7.3235739e-07 5.4247487e-07 6.3389714e-07 -347.04969 0 454917 -347.04969 -347.04969 -3.4725014e-09 5.6120015e-10 -1.0935372e-08 -4.3331847e-11 -347.04969 0 Loop time of 26.1944 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.048096241 -347.049689589 -347.049689589 Force two-norm initial, final = 0.740773 3.97153e-11 Force max component initial, final = 0.673195 1.34122e-11 Final line search alpha, max atom move = 1 1.34122e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.833 | 23.833 | 23.833 | 0.0 | 90.99 Neigh | 0.79378 | 0.79378 | 0.79378 | 0.0 | 3.03 Comm | 0.3468 | 0.3468 | 0.3468 | 0.0 | 1.32 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.01 Other | | 1.218 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 454917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454917 -347.00222 -347.00222 84.375903 -132.50971 21.359676 364.27775 -347.00222 0 455000 -347.00292 -347.00292 -1.3752138 -1.7440688 -1.0691686 -1.312404 -347.00292 0 455100 -347.00293 -347.00293 -0.27695313 0.12081341 -0.46741841 -0.48425438 -347.00293 0 455200 -347.00293 -347.00293 0.10545333 1.2553985 -0.26955068 -0.66948787 -347.00293 0 455300 -347.00293 -347.00293 0.20754964 0.0096922163 0.33485366 0.27810306 -347.00293 0 455400 -347.00293 -347.00293 0.0013331767 0.0066340491 0.0049036335 -0.0075381525 -347.00293 0 455500 -347.00293 -347.00293 0.013741139 0.022715839 0.0046009589 0.01390662 -347.00293 0 455600 -347.00293 -347.00293 0.00061221856 -0.00044805944 0.0015596957 0.00072501946 -347.00293 0 455700 -347.00293 -347.00293 6.8027484e-09 3.9625644e-08 -9.9574688e-10 -1.8221652e-08 -347.00293 0 455800 -347.00293 -347.00293 -1.9282341e-09 -3.0209574e-09 -3.9718062e-09 1.2080612e-09 -347.00293 0 455839 -347.00293 -347.00293 7.9370241e-09 7.1160413e-09 1.3483908e-08 3.2111229e-09 -347.00293 0 Loop time of 30.1412 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.002217625 -347.002931737 -347.002931737 Force two-norm initial, final = 0.491931 2.09116e-11 Force max component initial, final = 0.446809 1.65401e-11 Final line search alpha, max atom move = 1 1.65401e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.962 | 27.962 | 27.962 | 0.0 | 92.77 Neigh | 0.47984 | 0.47984 | 0.47984 | 0.0 | 1.59 Comm | 0.30136 | 0.30136 | 0.30136 | 0.0 | 1.00 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.06 Other | | 1.379 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 455839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455839 -346.98028 -346.98028 39.539535 -66.324035 10.169931 174.77271 -346.98028 0 455900 -346.98045 -346.98045 1.9773158 3.838497 1.2354963 0.85795404 -346.98045 0 456000 -346.98046 -346.98046 -0.050999341 0.62401783 -0.89222751 0.11521166 -346.98046 0 456100 -346.98046 -346.98046 -0.93143984 -1.6293735 -1.3431975 0.1782515 -346.98046 0 456200 -346.98046 -346.98046 -0.014384828 -0.041636679 0.030505281 -0.032023087 -346.98046 0 456300 -346.98046 -346.98046 -0.05045911 -0.037839077 -0.090383524 -0.023154729 -346.98046 0 456400 -346.98046 -346.98046 0.0055840983 0.044148504 0.0041935596 -0.031589769 -346.98046 0 456500 -346.98046 -346.98046 -0.0075173395 -1.7073307e-05 -0.016921023 -0.0056139216 -346.98046 0 456600 -346.98046 -346.98046 -2.84455e-05 -2.8989918e-05 -2.7227134e-05 -2.9119448e-05 -346.98046 0 456700 -346.98046 -346.98046 5.1757166e-09 -7.7913484e-09 1.2920979e-08 1.0397519e-08 -346.98046 0 456800 -346.98046 -346.98046 6.7507036e-09 1.5192996e-08 2.081185e-08 -1.5752734e-08 -346.98046 0 456832 -346.98046 -346.98046 -3.0079182e-09 -3.6072747e-09 -3.7446571e-09 -1.6718228e-09 -346.98046 0 Loop time of 32.0242 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.980280025 -346.98045707 -346.98045707 Force two-norm initial, final = 0.237663 7.05786e-12 Force max component initial, final = 0.214393 4.59373e-12 Final line search alpha, max atom move = 1 4.59373e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.811 | 29.811 | 29.811 | 0.0 | 93.09 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.55 Comm | 0.60655 | 0.60655 | 0.60655 | 0.0 | 1.89 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.06 Modify | 0.0022173 | 0.0022173 | 0.0022173 | 0.0 | 0.01 Other | | 1.409 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 456832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456832 -346.98264 -346.98264 -3.8705446 6.155195 -1.2288057 -16.538023 -346.98264 0 456900 -346.98265 -346.98265 0.11525945 2.3372327 -0.51073838 -1.4807159 -346.98265 0 457000 -346.98266 -346.98266 -1.0800979 -2.337161 -0.80165358 -0.10147924 -346.98266 0 457100 -346.98266 -346.98266 -0.49609546 -0.57396868 -1.4557708 0.54145309 -346.98266 0 457200 -346.98266 -346.98266 0.025884978 0.03224365 -0.082559254 0.12797054 -346.98266 0 457300 -346.98266 -346.98266 0.053032096 0.1099701 0.11410086 -0.064974671 -346.98266 0 457400 -346.98266 -346.98266 -0.026462554 -0.09965674 -0.09654482 0.1168139 -346.98266 0 457489 -346.98266 -346.98266 -0.00010168271 0.010626372 0.010183499 -0.021114919 -346.98266 0 Loop time of 21.3734 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.982638833 -346.98265549 -346.98265549 Force two-norm initial, final = 0.0286433 3.55306e-05 Force max component initial, final = 0.0202882 2.5903e-05 Final line search alpha, max atom move = 1 2.5903e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.707 | 19.707 | 19.707 | 0.0 | 92.20 Neigh | 0.19267 | 0.19267 | 0.19267 | 0.0 | 0.90 Comm | 0.39613 | 0.39613 | 0.39613 | 0.0 | 1.85 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 1.076 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 24 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 : 457489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457489 -347.00922 -347.00922 -47.292543 75.997034 -11.879043 -205.99562 -347.00922 0 457500 -347.00942 -347.00942 -10.519746 -14.813949 1.4710994 -18.216387 -347.00942 0 457600 -347.00946 -347.00946 -0.72720827 1.2535093 -3.3134399 -0.12169419 -347.00946 0 457700 -347.00946 -347.00946 0.20239592 1.5158293 1.4345289 -2.3431705 -347.00946 0 457800 -347.00946 -347.00946 0.025946118 0.29664409 -0.82456497 0.60575924 -347.00946 0 457900 -347.00946 -347.00946 -1.2122489 -1.4631905 -1.0621247 -1.1114315 -347.00946 0 458000 -347.00946 -347.00946 -0.076173196 -0.1217431 0.056356248 -0.16313274 -347.00946 0 458100 -347.00946 -347.00946 -0.0038180332 0.016989909 0.065922392 -0.094366401 -347.00946 0 458141 -347.00946 -347.00946 1.8148635e-05 0.0027996933 0.00093293248 -0.0036781799 -347.00946 0 Loop time of 21.5132 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.009222746 -347.00946446 -347.00946446 Force two-norm initial, final = 0.278815 1.15228e-05 Force max component initial, final = 0.252706 4.5123e-06 Final line search alpha, max atom move = 1 4.5123e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.907 | 19.907 | 19.907 | 0.0 | 92.54 Neigh | 0.36323 | 0.36323 | 0.36323 | 0.0 | 1.69 Comm | 0.26675 | 0.26675 | 0.26675 | 0.0 | 1.24 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.038202 | 0.038202 | 0.038202 | 0.0 | 0.18 Other | | 0.9373 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 458141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458141 -347.05959 -347.05959 -88.313519 141.2121 -21.287946 -384.86472 -347.05959 0 458200 -347.06039 -347.06039 -5.5116947 -8.2666667 -6.5191312 -1.7492864 -347.06039 0 458300 -347.06041 -347.06041 -0.84974583 -2.2371421 -0.54930053 0.23720519 -347.06041 0 458400 -347.06041 -347.06041 0.34872591 -1.7975915 1.1071233 1.7366459 -347.06041 0 458500 -347.06041 -347.06041 0.19869731 0.26710017 0.13733558 0.1916562 -347.06041 0 458600 -347.06041 -347.06041 -0.013337414 -0.24378602 -0.086456739 0.29023052 -347.06041 0 458700 -347.06041 -347.06041 -0.22008149 -0.40290116 -0.30055876 0.043215454 -347.06041 0 458800 -347.06041 -347.06041 0.056361511 0.029392731 0.026646499 0.1130453 -347.06041 0 458900 -347.06041 -347.06041 -0.01874125 -0.016330611 -0.023723472 -0.016169667 -347.06041 0 459000 -347.06041 -347.06041 -0.0024610081 -0.0012851652 -0.0009962891 -0.0051015702 -347.06041 0 459100 -347.06041 -347.06041 0.0034731147 -0.0075512576 -0.00017212498 0.018142727 -347.06041 0 459200 -347.06041 -347.06041 -2.4205457e-05 5.5426399e-05 0.00049648885 -0.00062453162 -347.06041 0 459300 -347.06041 -347.06041 1.0064196e-08 -5.6649928e-07 6.0151456e-07 -4.8226973e-09 -347.06041 0 459395 -347.06041 -347.06041 -2.9314432e-08 -6.5271424e-08 1.9683547e-09 -2.4640228e-08 -347.06041 0 Loop time of 41.102 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.059588842 -347.060412251 -347.060412251 Force two-norm initial, final = 0.52005 8.73173e-11 Force max component initial, final = 0.472105 8.00521e-11 Final line search alpha, max atom move = 1 8.00521e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.949 | 37.949 | 37.949 | 0.0 | 92.33 Neigh | 0.71482 | 0.71482 | 0.71482 | 0.0 | 1.74 Comm | 0.74796 | 0.74796 | 0.74796 | 0.0 | 1.82 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0027792 | 0.0027792 | 0.0027792 | 0.0 | 0.01 Other | | 1.687 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51921 ave 51921 max 51921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51921 Ave neighs/atom = 447.595 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 : 459395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459395 -347.13282 -347.13282 -128.26497 202.33262 -31.215586 -555.91196 -347.13282 0 459400 -347.13395 -347.13395 -133.10502 6.8658842 -135.89791 -270.28303 -347.13395 0 459500 -347.13452 -347.13452 -5.5138527 -17.056791 -23.981921 24.497154 -347.13452 0 459600 -347.13454 -347.13454 -0.59497294 -1.1293382 -0.76286166 0.10728108 -347.13454 0 459700 -347.13454 -347.13454 -0.28058163 -0.38656048 -0.10069941 -0.35448501 -347.13454 0 459800 -347.13454 -347.13454 -0.033753596 -0.040759899 -0.025274856 -0.035226034 -347.13454 0 459900 -347.13454 -347.13454 -0.049241507 -0.072792504 -0.069242426 -0.0056895914 -347.13454 0 459944 -347.13454 -347.13454 -0.040318696 -0.064059764 -0.062626141 0.0057298174 -347.13454 0 Loop time of 18.5444 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.132818541 -347.134536983 -347.134536983 Force two-norm initial, final = 0.75018 0.000110777 Force max component initial, final = 0.681844 7.85499e-05 Final line search alpha, max atom move = 1 7.85499e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.726 | 16.726 | 16.726 | 0.0 | 90.19 Neigh | 0.73736 | 0.73736 | 0.73736 | 0.0 | 3.98 Comm | 0.29029 | 0.29029 | 0.29029 | 0.0 | 1.57 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.01 Other | | 0.7896 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 459944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459944 -347.22735 -347.22735 -161.06303 257.27598 -36.811068 -703.654 -347.22735 0 460000 -347.23006 -347.23006 -10.592906 5.3353252 -29.913463 -7.2005796 -347.23006 0 460100 -347.23016 -347.23016 0.61946691 0.13098539 -1.8260678 3.5534831 -347.23016 0 460200 -347.23016 -347.23016 1.0076659 0.68468904 0.41435298 1.9239556 -347.23016 0 460300 -347.23016 -347.23016 0.038740402 -0.091160438 -0.24345149 0.45083314 -347.23016 0 460400 -347.23016 -347.23016 0.93596692 0.94487216 0.40896455 1.4540641 -347.23016 0 460500 -347.23016 -347.23016 0.24228876 0.36542372 0.28366568 0.077776879 -347.23016 0 460600 -347.23016 -347.23016 0.1287325 0.1789804 0.20392944 0.0032876523 -347.23016 0 460654 -347.23016 -347.23016 0.016084722 0.06630636 -0.032258807 0.014206614 -347.23016 0 Loop time of 24.0957 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.227346756 -347.230161901 -347.230161901 Force two-norm initial, final = 0.950174 9.82038e-05 Force max component initial, final = 0.862907 8.12843e-05 Final line search alpha, max atom move = 1 8.12843e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 89.63 Neigh | 0.97507 | 0.97507 | 0.97507 | 0.0 | 4.05 Comm | 0.5002 | 0.5002 | 0.5002 | 0.0 | 2.08 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.01789 | 0.01789 | 0.01789 | 0.0 | 0.07 Other | | 1.004 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 460654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460654 -347.3407 -347.3407 -191.01309 298.19954 -40.819689 -830.41911 -347.3407 0 460700 -347.34449 -347.34449 -22.554338 22.601634 -91.63902 1.3743731 -347.34449 0 460800 -347.34469 -347.34469 1.949282 7.4513654 -0.040218463 -1.5633008 -347.34469 0 460900 -347.3447 -347.3447 1.3211215 0.12089824 1.3639431 2.4785231 -347.3447 0 461000 -347.3447 -347.3447 -0.17760146 -0.16257801 0.20416305 -0.57438942 -347.3447 0 461100 -347.3447 -347.3447 0.070851325 0.061153347 0.088525527 0.062875101 -347.3447 0 461200 -347.3447 -347.3447 0.070975027 0.10015675 0.098768107 0.014000226 -347.3447 0 461252 -347.3447 -347.3447 0.059584248 0.08464923 0.088414954 0.0056885597 -347.3447 0 Loop time of 20.611 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.340699734 -347.344698849 -347.344698849 Force two-norm initial, final = 1.11915 0.000150677 Force max component initial, final = 1.01814 0.000108384 Final line search alpha, max atom move = 1 0.000108384 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.426 | 18.426 | 18.426 | 0.0 | 89.40 Neigh | 0.93479 | 0.93479 | 0.93479 | 0.0 | 4.54 Comm | 0.33958 | 0.33958 | 0.33958 | 0.0 | 1.65 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013082 | 0.0013082 | 0.0013082 | 0.0 | 0.01 Other | | 0.9086 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 461252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461252 -347.46922 -347.46922 -212.79812 326.41661 -41.518483 -923.29248 -347.46922 0 461300 -347.47393 -347.47393 17.674963 29.644283 -84.349121 107.72973 -347.47393 0 461400 -347.47426 -347.47426 2.4430329 9.4407069 0.94419689 -3.055805 -347.47426 0 461500 -347.47428 -347.47428 -0.5052208 0.16545136 -0.2055643 -1.4755494 -347.47428 0 461600 -347.47428 -347.47428 0.079995387 -0.035012561 -0.048163573 0.32316229 -347.47428 0 461700 -347.47428 -347.47428 0.48480234 -0.49564034 0.65850891 1.2915384 -347.47428 0 461800 -347.47428 -347.47428 -0.12496733 -0.15119576 -0.056624585 -0.16708164 -347.47428 0 461900 -347.47428 -347.47428 -0.15660956 -0.22081588 -0.21713579 -0.031876997 -347.47428 0 462000 -347.47428 -347.47428 0.15616661 0.13588773 0.089421069 0.24319104 -347.47428 0 462100 -347.47428 -347.47428 -0.0026907685 -0.0033104543 -0.0019140253 -0.002847826 -347.47428 0 462158 -347.47428 -347.47428 0.0040144188 -4.3644794e-05 0.02232308 -0.010236179 -347.47428 0 Loop time of 30.5251 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.469216771 -347.47428269 -347.47428269 Force two-norm initial, final = 1.24245 3.04824e-05 Force max component initial, final = 1.13173 2.73575e-05 Final line search alpha, max atom move = 1 2.73575e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.448 | 27.448 | 27.448 | 0.0 | 89.92 Neigh | 1.3099 | 1.3099 | 1.3099 | 0.0 | 4.29 Comm | 0.60633 | 0.60633 | 0.60633 | 0.0 | 1.99 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.01 Other | | 1.158 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 122 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 : 462158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462158 -347.60763 -347.60763 -228.08196 333.85813 -39.095589 -979.00841 -347.60763 0 462200 -347.61301 -347.61301 5.5682689 -66.192541 24.878062 58.019285 -347.61301 0 462300 -347.61342 -347.61342 11.410188 9.4546593 13.945762 10.830141 -347.61342 0 462400 -347.61343 -347.61343 -0.36082115 0.86351951 -1.8327995 -0.11318342 -347.61343 0 462500 -347.61343 -347.61343 -0.17614856 0.04429925 -0.24501054 -0.32773439 -347.61343 0 462600 -347.61343 -347.61343 -0.51098067 -0.71673307 -0.35692882 -0.4592801 -347.61343 0 462700 -347.61343 -347.61343 0.12887727 0.50743284 -0.49147261 0.37067158 -347.61343 0 462800 -347.61343 -347.61343 -0.19686538 -0.23590218 -0.14385225 -0.21084171 -347.61343 0 462900 -347.61343 -347.61343 0.011160679 0.013513712 0.0061453515 0.013822974 -347.61343 0 463000 -347.61343 -347.61343 0.003924416 -0.0010229495 0.027269569 -0.014473371 -347.61343 0 463100 -347.61343 -347.61343 0.0050017641 0.0062225839 0.003380928 0.0054017805 -347.61343 0 463200 -347.61343 -347.61343 0.0023489492 0.0019771214 0.0067304151 -0.0016606889 -347.61343 0 463300 -347.61343 -347.61343 -1.7016638e-08 -6.1192124e-07 3.2456107e-07 2.3631026e-07 -347.61343 0 463399 -347.61343 -347.61343 1.0401062e-08 5.6249816e-08 -5.2572802e-09 -1.978935e-08 -347.61343 0 Loop time of 41.2221 on 1 procs for 1241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.607629808 -347.613433947 -347.613433947 Force two-norm initial, final = 1.31256 7.35432e-11 Force max component initial, final = 1.19969 6.88935e-11 Final line search alpha, max atom move = 1 6.88935e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.794 | 37.794 | 37.794 | 0.0 | 91.68 Neigh | 1.1147 | 1.1147 | 1.1147 | 0.0 | 2.70 Comm | 0.59736 | 0.59736 | 0.59736 | 0.0 | 1.45 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.063883 | 0.063883 | 0.063883 | 0.0 | 0.15 Other | | 1.652 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 463399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463399 -347.74881 -347.74881 -228.34271 321.4725 -27.419926 -979.08069 -347.74881 0 463400 -347.7492 -347.7492 136.71786 207.76123 102.33657 100.05578 -347.7492 0 463500 -347.75467 -347.75467 8.1857507 14.443105 -19.063839 29.177986 -347.75467 0 463600 -347.75476 -347.75476 0.65269862 -0.23592388 0.15557792 2.0384418 -347.75476 0 463700 -347.75476 -347.75476 -2.0579553 -3.0976497 -1.2724707 -1.8037455 -347.75476 0 463800 -347.75476 -347.75476 -0.77455764 -1.7226079 -0.4737124 -0.12735261 -347.75476 0 463900 -347.75476 -347.75476 0.2083569 0.46106339 0.57176104 -0.40775374 -347.75476 0 464000 -347.75476 -347.75476 -0.56947513 -0.02364188 -0.77856717 -0.90621635 -347.75476 0 464100 -347.75476 -347.75476 0.17649712 0.17378455 0.25287427 0.10283254 -347.75476 0 464200 -347.75476 -347.75476 0.055428089 0.072234879 0.030380311 0.063669078 -347.75476 0 464300 -347.75476 -347.75476 0.047005373 0.024129193 -0.0021568292 0.11904376 -347.75476 0 464400 -347.75476 -347.75476 0.056306509 0.015676408 0.021530161 0.13171296 -347.75476 0 464500 -347.75476 -347.75476 0.0031222699 0.0018466767 0.024535334 -0.017015201 -347.75476 0 464600 -347.75476 -347.75476 -0.012525449 -0.011924734 -0.0084703634 -0.017181249 -347.75476 0 464651 -347.75476 -347.75476 -0.0064336801 -0.014184316 0.0046502088 -0.009766933 -347.75476 0 Loop time of 41.9804 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.748812529 -347.754760531 -347.754760531 Force two-norm initial, final = 1.30807 2.22603e-05 Force max component initial, final = 1.19944 1.73675e-05 Final line search alpha, max atom move = 1 1.73675e-05 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.185 | 38.185 | 38.185 | 0.0 | 90.96 Neigh | 1.2189 | 1.2189 | 1.2189 | 0.0 | 2.90 Comm | 0.78492 | 0.78492 | 0.78492 | 0.0 | 1.87 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 0.01 Other | | 1.788 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 147 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464651 -347.88365 -347.88365 -217.15222 281.93703 -11.668897 -921.7248 -347.88365 0 464700 -347.88868 -347.88868 -19.018158 -21.685774 -31.481334 -3.8873657 -347.88868 0 464800 -347.889 -347.889 1.423248 1.657667 -0.38267325 2.9947503 -347.889 0 464900 -347.88901 -347.88901 0.35656052 0.61932062 0.20124924 0.2491117 -347.88901 0 465000 -347.88901 -347.88901 0.37147024 0.46203678 0.15027237 0.50210158 -347.88901 0 465100 -347.88901 -347.88901 0.23408768 0.39705711 -0.24861324 0.55381915 -347.88901 0 465200 -347.88901 -347.88901 0.2275125 0.25473873 0.23771319 0.19008559 -347.88901 0 465300 -347.88901 -347.88901 0.10123011 0.15621418 0.15647738 -0.0090012359 -347.88901 0 465400 -347.88901 -347.88901 -0.14073911 0.14950597 -0.50296013 -0.068763159 -347.88901 0 465500 -347.88901 -347.88901 -0.062112379 -0.17448106 -0.06282365 0.050967569 -347.88901 0 465600 -347.88901 -347.88901 0.048282201 0.011111593 -0.034501435 0.16823645 -347.88901 0 465700 -347.88901 -347.88901 0.045572854 0.0012612879 0.0018712663 0.13358601 -347.88901 0 465800 -347.88901 -347.88901 -0.052540244 -0.040441065 0.042560492 -0.15974016 -347.88901 0 465900 -347.88901 -347.88901 -0.27902517 -0.64472736 0.85482456 -1.0471727 -347.88901 0 466000 -347.88901 -347.88901 0.058074472 0.1000057 0.19202855 -0.11781083 -347.88901 0 466100 -347.88901 -347.88901 -0.026001942 0.035855907 0.040422617 -0.15428435 -347.88901 0 466200 -347.88901 -347.88901 -0.003423351 0.038134496 0.03803586 -0.086440408 -347.88901 0 466300 -347.88901 -347.88901 -0.040029192 -0.043913488 -0.044417796 -0.031756291 -347.88901 0 466400 -347.88901 -347.88901 -0.026944579 -0.051250446 -0.053441697 0.023858407 -347.88901 0 466421 -347.88901 -347.88901 0.00643978 0.0074381823 0.030200184 -0.018319026 -347.88901 0 Loop time of 57.9074 on 1 procs for 1770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.883648982 -347.889007617 -347.889007617 Force two-norm initial, final = 1.22394 4.46417e-05 Force max component initial, final = 1.12885 3.69802e-05 Final line search alpha, max atom move = 1 3.69802e-05 Iterations, force evaluations = 1770 3540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.647 | 53.647 | 53.647 | 0.0 | 92.64 Neigh | 0.73641 | 0.73641 | 0.73641 | 0.0 | 1.27 Comm | 0.78545 | 0.78545 | 0.78545 | 0.0 | 1.36 Output | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.00 Modify | 0.024284 | 0.024284 | 0.024284 | 0.0 | 0.04 Other | | 2.714 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 466421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466421 -348.00145 -348.00145 -188.47222 215.02453 13.872793 -794.31398 -348.00145 0 466500 -348.00542 -348.00542 -33.983909 14.658524 -56.110607 -60.499645 -348.00542 0 466600 -348.0055 -348.0055 -2.0522257 -4.9756052 -1.9665854 0.78551342 -348.0055 0 466700 -348.0055 -348.0055 0.85832892 0.20160714 1.2046673 1.1687123 -348.0055 0 466800 -348.0055 -348.0055 -0.059596961 -0.84661102 1.6999029 -1.0320828 -348.0055 0 466900 -348.0055 -348.0055 -0.19506433 0.21344654 -0.35803887 -0.44060066 -348.0055 0 467000 -348.0055 -348.0055 0.21672394 0.20411876 0.23148051 0.21457255 -348.0055 0 467100 -348.0055 -348.0055 0.067871959 0.030795948 0.10555903 0.067260896 -348.0055 0 467200 -348.0055 -348.0055 0.013945965 0.01563414 0.018105498 0.0080982566 -348.0055 0 467205 -348.0055 -348.0055 0.0041493866 -0.00055130812 -0.00046917788 0.013468646 -348.0055 0 Loop time of 26.7455 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.001449484 -348.005501096 -348.005501096 Force two-norm initial, final = 1.04606 1.73112e-05 Force max component initial, final = 0.972565 1.64938e-05 Final line search alpha, max atom move = 1 1.64938e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.908 | 23.908 | 23.908 | 0.0 | 89.39 Neigh | 1.2999 | 1.2999 | 1.2999 | 0.0 | 4.86 Comm | 0.52528 | 0.52528 | 0.52528 | 0.0 | 1.96 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.01 Other | | 1.01 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 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 : 467205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467205 -348.09125 -348.09125 -142.67873 121.65102 46.899403 -596.5866 -348.09125 0 467300 -348.09354 -348.09354 -3.6784758 0.27373517 -10.945594 -0.36356808 -348.09354 0 467400 -348.09357 -348.09357 -1.4227405 1.3473084 -1.5402247 -4.0753054 -348.09357 0 467500 -348.09357 -348.09357 -0.037080959 0.13626457 -0.65057058 0.40306313 -348.09357 0 467600 -348.09357 -348.09357 -0.35114468 -1.1051052 -0.32633817 0.37800935 -348.09357 0 467700 -348.09357 -348.09357 0.046367003 0.062917492 -0.24735552 0.32353904 -348.09357 0 467800 -348.09357 -348.09357 -0.13434102 -0.084238531 -0.17632926 -0.14245527 -348.09357 0 467900 -348.09357 -348.09357 0.1054107 0.11988102 0.15103333 0.045317748 -348.09357 0 468000 -348.09357 -348.09357 0.043285905 0.093307782 0.049661187 -0.013111252 -348.09357 0 468100 -348.09357 -348.09357 0.0008179439 -0.00044109336 0.0051152234 -0.0022202984 -348.09357 0 468200 -348.09357 -348.09357 9.0000309e-05 0.0011089137 -0.00090463046 6.5717646e-05 -348.09357 0 468261 -348.09357 -348.09357 -9.7531958e-07 -0.00034261965 0.0003579244 -1.8230715e-05 -348.09357 0 Loop time of 35.2289 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.091246285 -348.093571128 -348.093571128 Force two-norm initial, final = 0.777489 1.30952e-06 Force max component initial, final = 0.73031 4.38086e-07 Final line search alpha, max atom move = 1 4.38086e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.213 | 32.213 | 32.213 | 0.0 | 91.44 Neigh | 0.95778 | 0.95778 | 0.95778 | 0.0 | 2.72 Comm | 0.63068 | 0.63068 | 0.63068 | 0.0 | 1.79 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.01 Other | | 1.424 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 468261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468261 -348.14377 -348.14377 -81.733988 11.174708 85.383015 -341.75969 -348.14377 0 468300 -348.14452 -348.14452 -19.320586 -14.435135 -43.913292 0.3866692 -348.14452 0 468400 -348.14457 -348.14457 -0.40501675 -0.460238 -0.054883198 -0.69992905 -348.14457 0 468500 -348.14457 -348.14457 1.8001938 2.0609914 2.7390292 0.60056088 -348.14457 0 468600 -348.14457 -348.14457 0.29221489 0.23437943 0.23609313 0.4061721 -348.14457 0 468700 -348.14458 -348.14458 -0.090588356 -0.14635457 -0.38129833 0.25588784 -348.14458 0 468800 -348.14458 -348.14458 -0.10986522 -0.14739418 -0.24877022 0.066568749 -348.14458 0 468900 -348.14458 -348.14458 -0.016389095 -0.02805683 -0.041500108 0.020389654 -348.14458 0 469000 -348.14458 -348.14458 -0.014649039 0.0077442293 -0.0034472546 -0.048244092 -348.14458 0 469100 -348.14458 -348.14458 -0.0095270041 -0.011952522 -0.012366179 -0.0042623109 -348.14458 0 469200 -348.14458 -348.14458 0.00035877856 -0.0023796565 -6.8879052e-05 0.0035248713 -348.14458 0 469300 -348.14458 -348.14458 0.0035784536 0.0036443204 0.0050447995 0.0020462408 -348.14458 0 469400 -348.14458 -348.14458 2.2516362e-05 4.0600888e-05 3.4083117e-06 2.3539885e-05 -348.14458 0 469408 -348.14458 -348.14458 1.424198e-06 1.0957983e-06 1.5705843e-06 1.6062112e-06 -348.14458 0 Loop time of 37.8459 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.143772688 -348.144575044 -348.144575044 Force two-norm initial, final = 0.449562 4.30515e-09 Force max component initial, final = 0.418297 1.96607e-09 Final line search alpha, max atom move = 1 1.96607e-09 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.187 | 35.187 | 35.187 | 0.0 | 92.97 Neigh | 0.61827 | 0.61827 | 0.61827 | 0.0 | 1.63 Comm | 0.43453 | 0.43453 | 0.43453 | 0.0 | 1.15 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.01 Other | | 1.603 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469408 -348.15411 -348.15411 -17.328195 -109.87785 122.87018 -64.976918 -348.15411 0 469500 -348.15419 -348.15419 1.5773184 1.7010631 2.1648381 0.86605399 -348.15419 0 469600 -348.15419 -348.15419 -0.39235064 -0.091641092 -2.0013841 0.91597324 -348.15419 0 469700 -348.15419 -348.15419 -1.2510547 -2.2824928 -1.3552664 -0.11540486 -348.15419 0 469800 -348.15419 -348.15419 -0.74161497 -0.22150289 -0.37560739 -1.6277346 -348.15419 0 469900 -348.15419 -348.15419 0.35368142 0.53728465 0.42847574 0.095283864 -348.15419 0 470000 -348.15419 -348.15419 -0.021206814 0.034742314 0.0030640694 -0.10142683 -348.15419 0 470100 -348.15419 -348.15419 -0.037951918 -0.0049649881 -0.0049809375 -0.10390983 -348.15419 0 470134 -348.15419 -348.15419 -0.0021453391 0.00058103511 -0.0016630607 -0.0053539916 -348.15419 0 Loop time of 23.5971 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.154111931 -348.154191019 -348.154191019 Force two-norm initial, final = 0.219976 1.04258e-05 Force max component initial, final = 0.150374 6.55252e-06 Final line search alpha, max atom move = 1 6.55252e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.075 | 22.075 | 22.075 | 0.0 | 93.55 Neigh | 0.18487 | 0.18487 | 0.18487 | 0.0 | 0.78 Comm | 0.38052 | 0.38052 | 0.38052 | 0.0 | 1.61 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017864 | 0.017864 | 0.017864 | 0.0 | 0.08 Other | | 0.9381 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 470134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470134 -348.12316 -348.12316 50.077279 -223.28336 157.08658 216.42863 -348.12316 0 470200 -348.12352 -348.12352 11.763951 20.499637 13.133587 1.6586299 -348.12352 0 470300 -348.12353 -348.12353 0.24349965 0.4064566 -0.40694601 0.73098835 -348.12353 0 470400 -348.12353 -348.12353 -0.48475502 -0.63549758 -0.051774823 -0.76699267 -348.12353 0 470500 -348.12353 -348.12353 -0.11681498 0.061274263 -0.25715439 -0.15456481 -348.12353 0 470600 -348.12353 -348.12353 0.027508932 -0.0021794573 0.1541535 -0.069447248 -348.12353 0 470700 -348.12353 -348.12353 -0.032393872 -0.013207832 -0.036869945 -0.04710384 -348.12353 0 470800 -348.12353 -348.12353 -0.0016512416 -0.001241625 -0.0016085033 -0.0021035965 -348.12353 0 470868 -348.12353 -348.12353 1.2037453e-05 5.6584578e-05 -3.0511283e-05 1.0039065e-05 -348.12353 0 Loop time of 24.1693 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.123164316 -348.123531966 -348.123531966 Force two-norm initial, final = 0.434188 1.10678e-07 Force max component initial, final = 0.273259 6.92653e-08 Final line search alpha, max atom move = 1 6.92653e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.346 | 22.346 | 22.346 | 0.0 | 92.46 Neigh | 0.30535 | 0.30535 | 0.30535 | 0.0 | 1.26 Comm | 0.32717 | 0.32717 | 0.32717 | 0.0 | 1.35 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0016243 | 0.0016243 | 0.0016243 | 0.0 | 0.01 Other | | 1.189 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 470868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470868 -348.05748 -348.05748 108.56107 -314.56325 181.70244 458.54402 -348.05748 0 470900 -348.05878 -348.05878 -13.791706 -59.697651 16.326468 1.9960634 -348.05878 0 471000 -348.05886 -348.05886 -4.4381017 -2.1602678 -10.424329 -0.729708 -348.05886 0 471100 -348.05887 -348.05887 -0.47485567 -0.27172397 0.69129266 -1.8441357 -348.05887 0 471200 -348.05887 -348.05887 0.41103879 0.25405464 0.46991141 0.50915032 -348.05887 0 471300 -348.05887 -348.05887 0.20658288 0.34269495 0.30035797 -0.023304278 -348.05887 0 471400 -348.05887 -348.05887 0.024462883 0.038912258 0.020181154 0.014295238 -348.05887 0 471500 -348.05887 -348.05887 0.0077580925 0.010858115 0.011390724 0.0010254381 -348.05887 0 471516 -348.05887 -348.05887 0.0063206412 0.0027328847 0.01606613 0.00016290912 -348.05887 0 Loop time of 21.6552 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.057484207 -348.0588661 -348.0588661 Force two-norm initial, final = 0.734869 2.71105e-05 Force max component initial, final = 0.561206 1.96624e-05 Final line search alpha, max atom move = 1 1.96624e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.707 | 19.707 | 19.707 | 0.0 | 91.00 Neigh | 0.52506 | 0.52506 | 0.52506 | 0.0 | 2.42 Comm | 0.4896 | 0.4896 | 0.4896 | 0.0 | 2.26 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.01 Other | | 0.9316 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 471516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471516 -347.96728 -347.96728 147.35016 -383.9845 193.37087 632.6641 -347.96728 0 471600 -347.96977 -347.96977 1.0037305 -9.7947105 32.476636 -19.670734 -347.96977 0 471700 -347.96982 -347.96982 -1.8110787 -4.4357805 -3.0392526 2.0417971 -347.96982 0 471800 -347.96982 -347.96982 0.41495227 0.66518087 -0.04609153 0.62576747 -347.96982 0 471900 -347.96982 -347.96982 0.068058079 0.078158411 0.0089378157 0.11707801 -347.96982 0 472000 -347.96982 -347.96982 0.0075053739 -0.074914351 -0.026468507 0.12389898 -347.96982 0 472100 -347.96982 -347.96982 -0.021165355 -0.032485487 -0.045979662 0.014969085 -347.96982 0 472157 -347.96982 -347.96982 0.016578562 0.021044291 0.010496866 0.018194528 -347.96982 0 Loop time of 21.4189 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.967283715 -347.969815783 -347.969815783 Force two-norm initial, final = 0.963599 3.70108e-05 Force max component initial, final = 0.774397 2.57702e-05 Final line search alpha, max atom move = 1 2.57702e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 89.62 Neigh | 0.82 | 0.82 | 0.82 | 0.0 | 3.83 Comm | 0.53017 | 0.53017 | 0.53017 | 0.0 | 2.48 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.8704 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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 = 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 : 472157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472157 -347.8954 -347.8954 124.57245 3.372255 -147.09006 517.43516 -347.8954 0 472200 -347.89691 -347.89691 -17.920798 -16.673232 -34.957263 -2.1318999 -347.89691 0 472300 -347.897 -347.897 1.6918901 2.0834565 0.61671276 2.375501 -347.897 0 472400 -347.89701 -347.89701 0.55401994 0.34499298 0.5942644 0.72280243 -347.89701 0 472500 -347.89701 -347.89701 0.48356587 0.00093911311 0.74107143 0.70868708 -347.89701 0 472600 -347.89701 -347.89701 -0.0097461476 -0.010207073 0.013339993 -0.032371362 -347.89701 0 472700 -347.89701 -347.89701 -0.0059033085 -0.032444762 -0.0072902205 0.022025057 -347.89701 0 472764 -347.89701 -347.89701 0.0042418937 0.00075628284 -0.0073540225 0.019323421 -347.89701 0 Loop time of 20.6334 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.895396032 -347.897006298 -347.897006298 Force two-norm initial, final = 0.683863 2.60379e-05 Force max component initial, final = 0.633453 2.36539e-05 Final line search alpha, max atom move = 1 2.36539e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.56 | 18.56 | 18.56 | 0.0 | 89.95 Neigh | 0.85858 | 0.85858 | 0.85858 | 0.0 | 4.16 Comm | 0.33244 | 0.33244 | 0.33244 | 0.0 | 1.61 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.10 Modify | 0.0013115 | 0.0013115 | 0.0013115 | 0.0 | 0.01 Other | | 0.8604 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 472764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472764 -347.78055 -347.78055 193.07702 -398.49849 155.83613 821.89343 -347.78055 0 472800 -347.78429 -347.78429 -12.668102 -34.468093 29.946787 -33.482999 -347.78429 0 472900 -347.78455 -347.78455 -1.7582742 9.1178985 -9.3932108 -4.9995105 -347.78455 0 473000 -347.78455 -347.78455 -0.97185757 0.88100059 -1.8259934 -1.9705799 -347.78455 0 473100 -347.78455 -347.78455 -1.0755977 -0.91398518 0.22878903 -2.5415969 -347.78455 0 473200 -347.78455 -347.78455 -0.68263954 -0.46334577 -0.8362144 -0.74835845 -347.78455 0 473300 -347.78455 -347.78455 -0.037894708 0.1894184 -0.0083179812 -0.29478454 -347.78455 0 473400 -347.78455 -347.78455 0.066779036 0.072784495 -0.087601916 0.21515453 -347.78455 0 473500 -347.78455 -347.78455 -0.0051834316 -0.014478537 -0.00133369 0.00026193226 -347.78455 0 473600 -347.78455 -347.78455 0.0040098413 0.0042081195 0.008362337 -0.0005409327 -347.78455 0 473700 -347.78455 -347.78455 8.0608398e-06 0.00046711882 -0.00059261002 0.00014967372 -347.78455 0 473800 -347.78455 -347.78455 1.104726e-08 -9.4510853e-09 -2.5117281e-08 6.7710147e-08 -347.78455 0 473871 -347.78455 -347.78455 5.4794017e-09 4.4331238e-08 -2.9886234e-08 1.9932011e-09 -347.78455 0 Loop time of 36.3893 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.780554421 -347.784549716 -347.784549716 Force two-norm initial, final = 1.17119 6.62246e-11 Force max component initial, final = 1.00631 5.43052e-11 Final line search alpha, max atom move = 1 5.43052e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.623 | 33.623 | 33.623 | 0.0 | 92.40 Neigh | 0.51212 | 0.51212 | 0.51212 | 0.0 | 1.41 Comm | 0.56336 | 0.56336 | 0.56336 | 0.0 | 1.55 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.01 Other | | 1.688 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 473871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473871 -347.66721 -347.66721 195.54533 -398.64267 148.94686 836.33179 -347.66721 0 473900 -347.67096 -347.67096 13.727869 -97.495359 82.822967 55.855999 -347.67096 0 474000 -347.67125 -347.67125 5.1677029 6.7450469 6.4561436 2.3019184 -347.67125 0 474100 -347.67126 -347.67126 1.8582312 0.30796271 4.3250058 0.94172509 -347.67126 0 474200 -347.67126 -347.67126 0.8434768 1.3452717 1.0415233 0.14363546 -347.67126 0 474300 -347.67126 -347.67126 -0.078722979 -0.13723972 -0.22800497 0.12907575 -347.67126 0 474400 -347.67126 -347.67126 0.21263152 0.16205659 0.23542194 0.24041604 -347.67126 0 474500 -347.67126 -347.67126 0.041507718 -0.048563164 -0.021325095 0.19441141 -347.67126 0 474600 -347.67126 -347.67126 1.1629423 2.8499187 -0.27505241 0.91396068 -347.67126 0 474700 -347.67126 -347.67126 0.051973124 0.12921287 0.18734391 -0.16063741 -347.67126 0 474800 -347.67126 -347.67126 -0.069956562 0.025031243 0.049484899 -0.28438583 -347.67126 0 474900 -347.67126 -347.67126 0.080758511 0.12874092 0.11104682 0.0024877932 -347.67126 0 475000 -347.67126 -347.67126 -0.073430413 -0.067414351 -0.080429373 -0.072447515 -347.67126 0 475100 -347.67126 -347.67126 0.037775954 0.060718926 0.061542131 -0.0089331963 -347.67126 0 475169 -347.67126 -347.67126 0.016645308 0.00085471034 0.001169028 0.047912186 -347.67126 0 Loop time of 42.8498 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.667214116 -347.671258844 -347.671258844 Force two-norm initial, final = 1.18619 5.92512e-05 Force max component initial, final = 1.02421 5.86681e-05 Final line search alpha, max atom move = 1 5.86681e-05 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.496 | 39.496 | 39.496 | 0.0 | 92.17 Neigh | 0.73946 | 0.73946 | 0.73946 | 0.0 | 1.73 Comm | 0.74171 | 0.74171 | 0.74171 | 0.0 | 1.73 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.00 Modify | 0.0028658 | 0.0028658 | 0.0028658 | 0.0 | 0.01 Other | | 1.869 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 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 : 475169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475169 -347.56154 -347.56154 185.27733 -371.1822 135.19078 791.8234 -347.56154 0 475200 -347.56487 -347.56487 -81.493563 -139.82051 -21.881927 -82.778251 -347.56487 0 475300 -347.5651 -347.5651 2.1865302 2.6894217 -2.1295175 5.9996864 -347.5651 0 475400 -347.5651 -347.5651 -0.23218756 0.42167005 -0.83793946 -0.28029326 -347.5651 0 475500 -347.5651 -347.5651 -0.85561767 -1.132921 -1.4096709 -0.024261169 -347.5651 0 475600 -347.5651 -347.5651 -0.19085049 0.2684867 -0.060746994 -0.78029119 -347.5651 0 475700 -347.5651 -347.5651 0.4696389 0.56734475 0.59095317 0.25061879 -347.5651 0 475800 -347.5651 -347.5651 -0.021721994 0.05215567 0.068395618 -0.18571727 -347.5651 0 475900 -347.5651 -347.5651 -0.014505078 -0.011436658 -0.017244575 -0.014834 -347.5651 0 476000 -347.5651 -347.5651 -0.0093807652 0.030628868 0.023515286 -0.08228645 -347.5651 0 476100 -347.5651 -347.5651 -0.00084249863 0.0052813543 -0.0056248915 -0.0021839588 -347.5651 0 476200 -347.5651 -347.5651 -0.0061285541 -0.0034362625 -0.0090728887 -0.005876511 -347.5651 0 476300 -347.5651 -347.5651 -0.0045049434 -0.0067377842 -0.0079928067 0.0012157607 -347.5651 0 476400 -347.5651 -347.5651 0.0029817679 0.0017023994 0.0022052864 0.0050376178 -347.5651 0 476418 -347.5651 -347.5651 -6.9042606e-06 -0.00021902742 -0.00016539581 0.00036371044 -347.5651 0 Loop time of 40.8843 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.561540047 -347.565097511 -347.565097511 Force two-norm initial, final = 1.1185 7.31121e-07 Force max component initial, final = 0.96992 4.45467e-07 Final line search alpha, max atom move = 1 4.45467e-07 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.351 | 37.351 | 37.351 | 0.0 | 91.36 Neigh | 0.76642 | 0.76642 | 0.76642 | 0.0 | 1.87 Comm | 0.82176 | 0.82176 | 0.82176 | 0.0 | 2.01 Output | 0.020944 | 0.020944 | 0.020944 | 0.0 | 0.05 Modify | 0.023015 | 0.023015 | 0.023015 | 0.0 | 0.06 Other | | 1.901 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 476418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476418 -347.46937 -347.46937 162.84167 -322.83639 114.45423 696.90715 -347.46937 0 476500 -347.47208 -347.47208 0.22789274 14.513733 -9.967146 -3.8629086 -347.47208 0 476600 -347.47209 -347.47209 0.5654072 3.520225 -3.0306806 1.2066772 -347.47209 0 476700 -347.47209 -347.47209 2.0256157 6.5201077 0.18320872 -0.62646924 -347.47209 0 476800 -347.47209 -347.47209 -1.2765103 -1.2088884 -1.6802394 -0.94040312 -347.47209 0 476900 -347.47209 -347.47209 -0.14148394 -0.61907857 0.11594371 0.078683042 -347.47209 0 477000 -347.47209 -347.47209 -0.020334112 0.021283444 -0.19465424 0.11236846 -347.47209 0 477100 -347.47209 -347.47209 0.053238508 0.041073581 0.14918465 -0.030542706 -347.47209 0 477200 -347.47209 -347.47209 0.0082623765 -0.01840986 -0.0096588199 0.052855809 -347.47209 0 477254 -347.47209 -347.47209 -0.041301201 -0.0026252457 -0.00017557142 -0.12110279 -347.47209 0 Loop time of 27.8094 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.46936578 -347.472091562 -347.472091562 Force two-norm initial, final = 0.981619 0.000149154 Force max component initial, final = 0.853839 0.00014836 Final line search alpha, max atom move = 1 0.00014836 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.035 | 25.035 | 25.035 | 0.0 | 90.02 Neigh | 0.95723 | 0.95723 | 0.95723 | 0.0 | 3.44 Comm | 0.59912 | 0.59912 | 0.59912 | 0.0 | 2.15 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.01 Other | | 1.216 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 477254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477254 -347.39479 -347.39479 133.48426 -259.74696 91.974338 568.22539 -347.39479 0 477300 -347.39654 -347.39654 -37.937619 -37.336566 -64.152247 -12.324044 -347.39654 0 477400 -347.39659 -347.39659 1.344758 1.5154911 1.3386275 1.1801555 -347.39659 0 477500 -347.39659 -347.39659 -0.31168861 0.74115034 -1.2772833 -0.39893292 -347.39659 0 477600 -347.39659 -347.39659 -0.10993372 -0.18699003 -0.078755628 -0.064055518 -347.39659 0 477700 -347.39659 -347.39659 0.039305235 0.032000801 -0.0042340169 0.090148921 -347.39659 0 477800 -347.39659 -347.39659 0.026551636 0.021521984 0.069383067 -0.011250142 -347.39659 0 477838 -347.39659 -347.39659 -0.021249035 -0.030612828 -0.029042726 -0.0040915497 -347.39659 0 Loop time of 19.609 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 = -347.394794223 -347.396594695 -347.396594695 Force two-norm initial, final = 0.798322 5.28803e-05 Force max component initial, final = 0.696316 3.7525e-05 Final line search alpha, max atom move = 1 3.7525e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.734 | 17.734 | 17.734 | 0.0 | 90.44 Neigh | 0.7238 | 0.7238 | 0.7238 | 0.0 | 3.69 Comm | 0.23841 | 0.23841 | 0.23841 | 0.0 | 1.22 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.9111 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 477838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477838 -347.34059 -347.34059 97.123183 -188.59333 65.092434 414.87045 -347.34059 0 477900 -347.34153 -347.34153 -12.859288 -9.0339191 -13.08305 -16.460894 -347.34153 0 478000 -347.34155 -347.34155 -0.16811935 -0.43073094 -0.27399997 0.20037287 -347.34155 0 478100 -347.34155 -347.34155 0.66609895 0.60017261 1.7382805 -0.34015628 -347.34155 0 478200 -347.34155 -347.34155 -0.42571554 -0.60976009 -0.34938971 -0.31799683 -347.34155 0 478300 -347.34155 -347.34155 -0.050415264 -0.069495228 -0.051339883 -0.030410679 -347.34155 0 478400 -347.34155 -347.34155 -0.006650877 -0.035103511 -0.00035745734 0.015508337 -347.34155 0 478500 -347.34155 -347.34155 -0.0059049438 -0.016187358 -0.0092532997 0.0077258267 -347.34155 0 478600 -347.34155 -347.34155 -0.0017391763 -0.0097862926 0.00053063106 0.0040381326 -347.34155 0 478700 -347.34155 -347.34155 -0.00055759611 -0.00017863588 -0.00046877239 -0.0010253801 -347.34155 0 478800 -347.34155 -347.34155 3.3658931e-07 -1.0522098e-06 3.9760099e-05 -3.7698121e-05 -347.34155 0 478900 -347.34155 -347.34155 3.79831e-08 -2.3945075e-08 9.4895991e-08 4.2998384e-08 -347.34155 0 479000 -347.34155 -347.34155 3.6670172e-09 -2.6663543e-09 9.0257393e-09 4.6416665e-09 -347.34155 0 479015 -347.34155 -347.34155 -9.1096825e-09 -2.0115225e-08 -1.0946174e-08 3.7323512e-09 -347.34155 0 Loop time of 38.3398 on 1 procs for 1177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.340587864 -347.341550129 -347.341550129 Force two-norm initial, final = 0.582037 2.8715e-11 Force max component initial, final = 0.508475 2.4659e-11 Final line search alpha, max atom move = 1 2.4659e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.588 | 35.588 | 35.588 | 0.0 | 92.82 Neigh | 0.40701 | 0.40701 | 0.40701 | 0.0 | 1.06 Comm | 0.6814 | 0.6814 | 0.6814 | 0.0 | 1.78 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.039155 | 0.039155 | 0.039155 | 0.0 | 0.10 Other | | 1.623 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 479015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479015 -347.30845 -347.30845 57.938867 -110.47839 38.044839 246.25015 -347.30845 0 479100 -347.3088 -347.3088 3.3679245 4.5795118 5.3767007 0.14756088 -347.3088 0 479200 -347.3088 -347.3088 -0.10453131 0.15582699 -0.2192585 -0.25016242 -347.3088 0 479300 -347.3088 -347.3088 0.91346483 1.4878603 0.88399176 0.36854239 -347.3088 0 479400 -347.3088 -347.3088 0.044790218 0.076847084 0.25690566 -0.19938209 -347.3088 0 479500 -347.3088 -347.3088 -0.14106351 -0.12339576 -0.20196055 -0.097834226 -347.3088 0 479600 -347.3088 -347.3088 -0.065748854 -0.043359052 -0.077825511 -0.076062 -347.3088 0 479700 -347.3088 -347.3088 -0.057045312 -0.085686644 -0.088003107 0.0025538153 -347.3088 0 479800 -347.3088 -347.3088 0.02333127 -0.00087624989 0.06061659 0.01025347 -347.3088 0 479900 -347.3088 -347.3088 -0.011078399 -0.016440417 -0.019856563 0.003061784 -347.3088 0 480000 -347.3088 -347.3088 -0.0048831523 -0.016345818 -0.017612823 0.019309183 -347.3088 0 480100 -347.3088 -347.3088 -0.031327766 -0.033251486 -0.044594397 -0.016137414 -347.3088 0 480200 -347.3088 -347.3088 0.00094723736 0.00042414404 0.00049627021 0.0019212978 -347.3088 0 480300 -347.3088 -347.3088 0.00010170931 0.00010871441 9.7692389e-05 9.8721117e-05 -347.3088 0 480371 -347.3088 -347.3088 -5.3725584e-07 -7.736409e-07 -1.0422409e-06 2.0411432e-07 -347.3088 0 Loop time of 44.2961 on 1 procs for 1356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.308452893 -347.308801596 -347.308801596 Force two-norm initial, final = 0.344938 1.61389e-09 Force max component initial, final = 0.301846 1.2776e-09 Final line search alpha, max atom move = 1 1.2776e-09 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.079 | 41.079 | 41.079 | 0.0 | 92.74 Neigh | 0.61178 | 0.61178 | 0.61178 | 0.0 | 1.38 Comm | 0.67398 | 0.67398 | 0.67398 | 0.0 | 1.52 Output | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.00 Modify | 0.0029495 | 0.0029495 | 0.0029495 | 0.0 | 0.01 Other | | 1.928 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 480371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480371 -347.29931 -347.29931 16.583555 -33.665694 11.705295 71.711064 -347.29931 0 480400 -347.29935 -347.29935 -0.79589394 1.3793925 -3.7544302 -0.012644166 -347.29935 0 480500 -347.29936 -347.29936 0.74069557 0.25794784 0.2162868 1.7478521 -347.29936 0 480600 -347.29936 -347.29936 -0.19605683 0.20026449 -0.21088643 -0.57754853 -347.29936 0 480700 -347.29936 -347.29936 0.72788544 0.95976382 1.0362019 0.18769057 -347.29936 0 480800 -347.29936 -347.29936 0.042333648 0.054514729 0.2257648 -0.15327859 -347.29936 0 480900 -347.29936 -347.29936 -0.12691265 -0.23372884 -0.20443622 0.057427099 -347.29936 0 481000 -347.29936 -347.29936 -0.097228981 -0.15348125 -0.22028455 0.08207885 -347.29936 0 481100 -347.29936 -347.29936 -0.01622231 0.02827305 -0.046962338 -0.029977643 -347.29936 0 481200 -347.29936 -347.29936 0.012718947 0.0086263599 0.031538536 -0.0020080561 -347.29936 0 481300 -347.29936 -347.29936 0.0061626998 0.0073385398 0.01138931 -0.00023975004 -347.29936 0 481400 -347.29936 -347.29936 0.008907882 0.0062775975 0.0030342787 0.01741177 -347.29936 0 481451 -347.29936 -347.29936 -5.8014996e-06 -0.00053150509 -0.00020870687 0.00072280746 -347.29936 0 Loop time of 34.9674 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.299314266 -347.299356225 -347.299356225 Force two-norm initial, final = 0.102529 1.24887e-06 Force max component initial, final = 0.0879076 8.86054e-07 Final line search alpha, max atom move = 1 8.86054e-07 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.801 | 32.801 | 32.801 | 0.0 | 93.81 Neigh | 0.19536 | 0.19536 | 0.19536 | 0.0 | 0.56 Comm | 0.55649 | 0.55649 | 0.55649 | 0.0 | 1.59 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 1.411 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 481451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481451 -347.31342 -347.31342 -24.356204 47.274261 -15.883589 -104.45928 -347.31342 0 481500 -347.31349 -347.31349 12.191023 4.2390584 10.852362 21.48165 -347.31349 0 481600 -347.31349 -347.31349 -1.2940598 -1.7204734 -0.84551745 -1.3161885 -347.31349 0 481700 -347.31349 -347.31349 0.53104676 1.1066842 0.014427597 0.47202852 -347.31349 0 481800 -347.31349 -347.31349 -0.078936544 -0.11140252 -0.53471573 0.40930862 -347.31349 0 481900 -347.31349 -347.31349 0.14730012 0.21359381 -0.033929697 0.26223624 -347.31349 0 482000 -347.31349 -347.31349 0.081606643 0.25443509 0.04636995 -0.055985112 -347.31349 0 482100 -347.31349 -347.31349 0.016310758 -0.052920436 0.020121385 0.081731325 -347.31349 0 482200 -347.31349 -347.31349 -0.071046222 -0.12672435 -0.02996191 -0.056452408 -347.31349 0 482275 -347.31349 -347.31349 -0.0032044008 -0.0099252698 -0.010405004 0.010717072 -347.31349 0 Loop time of 27.0986 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 = -347.313418752 -347.313493209 -347.313493209 Force two-norm initial, final = 0.147227 2.50206e-05 Force max component initial, final = 0.128055 1.3138e-05 Final line search alpha, max atom move = 1 1.3138e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.992 | 24.992 | 24.992 | 0.0 | 92.23 Neigh | 0.37883 | 0.37883 | 0.37883 | 0.0 | 1.40 Comm | 0.40676 | 0.40676 | 0.40676 | 0.0 | 1.50 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0018497 | 0.0018497 | 0.0018497 | 0.0 | 0.01 Other | | 1.319 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482275 -347.35035 -347.35035 -64.166063 123.00922 -41.186796 -274.32061 -347.35035 0 482300 -347.35074 -347.35074 0.30863017 -1.8723036 -0.29822753 3.0964216 -347.35074 0 482400 -347.35078 -347.35078 4.5671134 8.4825908 6.9874472 -1.7686979 -347.35078 0 482500 -347.35079 -347.35079 0.42982183 1.7302819 -0.76970237 0.32888596 -347.35079 0 482600 -347.35079 -347.35079 -0.060064711 -0.44943228 0.041133874 0.22810427 -347.35079 0 482700 -347.35079 -347.35079 -0.86916546 -1.3666701 -0.64056402 -0.60026225 -347.35079 0 482800 -347.35079 -347.35079 -0.15837288 0.037609414 -0.13315367 -0.37957439 -347.35079 0 482900 -347.35079 -347.35079 0.17857175 0.064396072 -0.0085216132 0.47984079 -347.35079 0 483000 -347.35079 -347.35079 -0.094780164 -0.069472299 -0.10820287 -0.10666533 -347.35079 0 483100 -347.35079 -347.35079 0.038621652 0.045177416 0.056139034 0.014548507 -347.35079 0 483200 -347.35079 -347.35079 0.01661958 -0.0022176573 -0.0026608783 0.054737277 -347.35079 0 483300 -347.35079 -347.35079 0.014389443 -0.0014296232 0.00043190844 0.044166042 -347.35079 0 483400 -347.35079 -347.35079 0.011405588 -0.00032134377 0.0013686258 0.033169481 -347.35079 0 483500 -347.35079 -347.35079 0.008343723 8.7952703e-05 0.00057255905 0.024370657 -347.35079 0 483600 -347.35079 -347.35079 0.0029247621 0.0011420068 0.0012312344 0.006401045 -347.35079 0 483700 -347.35079 -347.35079 -0.00080607142 -0.0009728818 -0.00015737787 -0.0012879546 -347.35079 0 483800 -347.35079 -347.35079 9.5307473e-06 1.8849697e-05 2.2571674e-05 -1.2829128e-05 -347.35079 0 483900 -347.35079 -347.35079 -9.5147057e-08 -2.2132746e-07 -1.5405829e-08 -4.8707884e-08 -347.35079 0 484000 -347.35079 -347.35079 5.5031452e-09 -3.5482599e-09 7.838968e-09 1.2218728e-08 -347.35079 0 484085 -347.35079 -347.35079 1.8357573e-09 8.0967042e-09 3.1807095e-09 -5.770142e-09 -347.35079 0 Loop time of 59.5911 on 1 procs for 1810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.350349516 -347.350788069 -347.350788069 Force two-norm initial, final = 0.383845 1.29947e-11 Force max component initial, final = 0.336275 9.92388e-12 Final line search alpha, max atom move = 1 9.92388e-12 Iterations, force evaluations = 1810 3620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.514 | 54.514 | 54.514 | 0.0 | 91.48 Neigh | 1.3865 | 1.3865 | 1.3865 | 0.0 | 2.33 Comm | 0.92948 | 0.92948 | 0.92948 | 0.0 | 1.56 Output | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Modify | 0.02441 | 0.02441 | 0.02441 | 0.0 | 0.04 Other | | 2.736 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 138 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 : 484085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484085 -347.40901 -347.40901 -99.701134 198.34162 -66.068352 -431.37667 -347.40901 0 484100 -347.40994 -347.40994 0.34209267 -2.80843 0.40214079 3.4325672 -347.40994 0 484200 -347.41009 -347.41009 -3.5622121 0.72625925 -9.2943247 -2.1185709 -347.41009 0 484300 -347.41009 -347.41009 -0.15177493 -0.54064415 -0.38586561 0.47118499 -347.41009 0 484400 -347.41009 -347.41009 0.12414218 0.075713276 -0.0090414358 0.30575469 -347.41009 0 484500 -347.41009 -347.41009 -0.40213107 -0.28203615 -0.28452671 -0.63983034 -347.41009 0 484600 -347.41009 -347.41009 -0.10798154 0.09782777 0.033574244 -0.45534664 -347.41009 0 484700 -347.41009 -347.41009 -0.036362643 -0.082457836 -0.083138181 0.056508087 -347.41009 0 484800 -347.41009 -347.41009 -0.093661645 -0.3649025 0.10984428 -0.025926707 -347.41009 0 484900 -347.41009 -347.41009 0.0082413939 -0.013989819 -0.012739917 0.051453918 -347.41009 0 485000 -347.41009 -347.41009 -0.00089392855 -0.0031153184 -0.0030211708 0.0034547035 -347.41009 0 485100 -347.41009 -347.41009 -0.0014825745 -0.001219746 -0.0026050405 -0.00062293711 -347.41009 0 485200 -347.41009 -347.41009 -6.1205299e-06 -6.9808119e-06 -5.0791305e-06 -6.3016474e-06 -347.41009 0 485300 -347.41009 -347.41009 -2.4646861e-08 -3.0312655e-08 -1.6145481e-08 -2.7482447e-08 -347.41009 0 485391 -347.41009 -347.41009 -9.6151062e-09 -1.7877772e-08 -4.524501e-09 -6.443046e-09 -347.41009 0 Loop time of 42.4667 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.40901182 -347.410093429 -347.410093429 Force two-norm initial, final = 0.605951 3.36513e-11 Force max component initial, final = 0.528758 2.19085e-11 Final line search alpha, max atom move = 1 2.19085e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 93.19 Neigh | 0.49728 | 0.49728 | 0.49728 | 0.0 | 1.17 Comm | 0.61479 | 0.61479 | 0.61479 | 0.0 | 1.45 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.0028615 | 0.0028615 | 0.0028615 | 0.0 | 0.01 Other | | 1.776 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485391 -347.48745 -347.48745 -134.77589 260.73771 -92.169914 -572.89546 -347.48745 0 485400 -347.48888 -347.48888 21.303804 210.68753 -182.71565 35.939526 -347.48888 0 485500 -347.48936 -347.48936 -0.20157924 -2.1844806 1.2414567 0.3382862 -347.48936 0 485600 -347.48937 -347.48937 -0.11620193 -0.069535197 -0.94140837 0.66233778 -347.48937 0 485700 -347.48937 -347.48937 0.24605253 1.7835881 0.27972662 -1.3251572 -347.48937 0 485800 -347.48937 -347.48937 0.55803236 0.86452095 0.72414786 0.085428283 -347.48937 0 485900 -347.48937 -347.48937 -0.059111742 0.056625011 -0.074669708 -0.15929053 -347.48937 0 486000 -347.48937 -347.48937 0.090874069 -0.011359483 0.074302141 0.20967955 -347.48937 0 486100 -347.48937 -347.48937 -0.007067097 -0.064375149 -0.053179516 0.096353373 -347.48937 0 486200 -347.48937 -347.48937 -0.045819628 -0.064402036 -0.062291855 -0.010764994 -347.48937 0 486300 -347.48937 -347.48937 -0.034688805 -0.049957281 -0.050609107 -0.0035000266 -347.48937 0 486400 -347.48937 -347.48937 -0.02749876 -0.041137119 -0.039595696 -0.001763465 -347.48937 0 486500 -347.48937 -347.48937 -0.015110924 -0.028731337 -0.028010117 0.011408681 -347.48937 0 486507 -347.48937 -347.48937 0.011858079 -0.00034873202 0.00011016634 0.035812801 -347.48937 0 Loop time of 36.6578 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.487447862 -347.489367081 -347.489367081 Force two-norm initial, final = 0.803937 4.41735e-05 Force max component initial, final = 0.702134 4.38948e-05 Final line search alpha, max atom move = 1 4.38948e-05 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.722 | 33.722 | 33.722 | 0.0 | 91.99 Neigh | 0.48365 | 0.48365 | 0.48365 | 0.0 | 1.32 Comm | 0.86103 | 0.86103 | 0.86103 | 0.0 | 2.35 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0024395 | 0.0024395 | 0.0024395 | 0.0 | 0.01 Other | | 1.588 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 486507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486507 -347.5826 -347.5826 -159.57984 315.80768 -111.78128 -682.76593 -347.5826 0 486600 -347.58538 -347.58538 -15.227168 -21.455084 -22.566102 -1.6603176 -347.58538 0 486700 -347.58539 -347.58539 -0.50263624 0.1373971 -1.6592627 0.013956865 -347.58539 0 486800 -347.58539 -347.58539 0.92580836 0.22462241 1.7026324 0.85017025 -347.58539 0 486900 -347.58539 -347.58539 -0.095949579 0.032974241 -0.06708779 -0.25373519 -347.58539 0 487000 -347.58539 -347.58539 0.03228833 0.38002508 0.37324963 -0.65640973 -347.58539 0 487100 -347.58539 -347.58539 0.3713624 0.15418838 0.65874279 0.30115605 -347.58539 0 487200 -347.58539 -347.58539 -0.045923745 0.14007569 -0.070888389 -0.20695853 -347.58539 0 487300 -347.58539 -347.58539 -0.01699389 -0.027429817 0.011090923 -0.034642777 -347.58539 0 487400 -347.58539 -347.58539 0.0081019811 -0.016418359 0.0030890953 0.037635207 -347.58539 0 487500 -347.58539 -347.58539 -0.001646251 -0.0011389082 -0.0039310327 0.00013118806 -347.58539 0 487597 -347.58539 -347.58539 0.00062764815 0.0011158757 0.00050090113 0.00026616762 -347.58539 0 Loop time of 35.8036 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.582603501 -347.585393812 -347.585393812 Force two-norm initial, final = 0.961226 1.54891e-06 Force max component initial, final = 0.83665 1.36684e-06 Final line search alpha, max atom move = 1 1.36684e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.999 | 32.999 | 32.999 | 0.0 | 92.17 Neigh | 0.71592 | 0.71592 | 0.71592 | 0.0 | 2.00 Comm | 0.64803 | 0.64803 | 0.64803 | 0.0 | 1.81 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.01 Other | | 1.438 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487597 -347.69001 -347.69001 -179.26624 353.39102 -129.84368 -761.34607 -347.69001 0 487600 -347.69068 -347.69068 107.3385 -403.92757 664.26248 61.680587 -347.69068 0 487700 -347.69353 -347.69353 -5.1093838 -4.3834095 1.6071133 -12.551855 -347.69353 0 487800 -347.69354 -347.69354 -1.4918734 -1.9326609 -0.76316248 -1.7797969 -347.69354 0 487900 -347.69354 -347.69354 0.9149331 1.3204304 0.19634738 1.2280215 -347.69354 0 488000 -347.69354 -347.69354 -0.2183347 -0.4749119 -0.84516149 0.66506929 -347.69354 0 488100 -347.69354 -347.69354 -0.054815052 -0.8808212 -0.27907672 0.99545276 -347.69354 0 488200 -347.69354 -347.69354 0.35915164 -0.18556722 0.57648173 0.68654042 -347.69354 0 488300 -347.69354 -347.69354 0.0032333594 0.0187548 -0.013717504 0.0046627817 -347.69354 0 488400 -347.69354 -347.69354 -0.015839797 0.12233351 0.037417586 -0.20727049 -347.69354 0 488500 -347.69354 -347.69354 0.054395251 0.078140449 0.076536303 0.0085090012 -347.69354 0 488598 -347.69354 -347.69354 -0.053975418 -0.072880163 -0.078653491 -0.0103926 -347.69354 0 Loop time of 33.1958 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.690007423 -347.693538755 -347.693538755 Force two-norm initial, final = 1.07341 0.000132362 Force max component initial, final = 0.932753 9.63514e-05 Final line search alpha, max atom move = 1 9.63514e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.556 | 30.556 | 30.556 | 0.0 | 92.05 Neigh | 0.89639 | 0.89639 | 0.89639 | 0.0 | 2.70 Comm | 0.44116 | 0.44116 | 0.44116 | 0.0 | 1.33 Output | 0.020861 | 0.020861 | 0.020861 | 0.0 | 0.06 Modify | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 0.01 Other | | 1.279 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 488598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488598 -347.8035 -347.8035 -184.29246 374.82568 -141.10732 -786.59574 -347.8035 0 488600 -347.80384 -347.80384 -136.11014 -217.76574 -138.85034 -51.714323 -347.80384 0 488700 -347.80735 -347.80735 12.623622 7.4295979 11.272047 19.16922 -347.80735 0 488800 -347.80739 -347.80739 1.1355599 0.46758015 0.82452364 2.1145758 -347.80739 0 488900 -347.80739 -347.80739 0.86571063 1.6806083 0.27431378 0.64220985 -347.80739 0 489000 -347.80739 -347.80739 -0.15003443 0.61269658 -0.63889646 -0.4239034 -347.80739 0 489100 -347.80739 -347.80739 0.2224695 0.29843064 0.21662843 0.15234944 -347.80739 0 489200 -347.80739 -347.80739 0.087207869 0.071140207 0.10325876 0.087224646 -347.80739 0 489300 -347.80739 -347.80739 -0.012035824 0.00054410241 -0.00405983 -0.032591745 -347.80739 0 489400 -347.80739 -347.80739 -0.031319207 -0.063415736 -0.015417896 -0.01512399 -347.80739 0 489497 -347.80739 -347.80739 0.007935775 0.031483556 0.011695204 -0.019371435 -347.80739 0 Loop time of 29.9169 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.803496131 -347.807392597 -347.807392597 Force two-norm initial, final = 1.11581 4.76496e-05 Force max component initial, final = 0.963476 3.85445e-05 Final line search alpha, max atom move = 1 3.85445e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.9 | 26.9 | 26.9 | 0.0 | 89.92 Neigh | 0.88364 | 0.88364 | 0.88364 | 0.0 | 2.95 Comm | 0.71103 | 0.71103 | 0.71103 | 0.0 | 2.38 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.0020077 | 0.0020077 | 0.0020077 | 0.0 | 0.01 Other | | 1.42 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489497 -347.91487 -347.91487 -178.42321 372.24285 -146.07871 -761.43379 -347.91487 0 489500 -347.91553 -347.91553 -0.27906713 -513.80787 567.58486 -54.614194 -347.91553 0 489600 -347.91858 -347.91858 -1.7394638 -9.78134 -8.8638496 13.426798 -347.91858 0 489700 -347.9186 -347.9186 -0.049522712 -1.9856405 3.3299211 -1.4928487 -347.9186 0 489800 -347.9186 -347.9186 2.4985796 1.393031 4.4626605 1.6400473 -347.9186 0 489900 -347.9186 -347.9186 1.5636536 0.74087101 2.127246 1.8228439 -347.9186 0 490000 -347.9186 -347.9186 0.075877489 0.078371122 0.16502965 -0.015768302 -347.9186 0 490100 -347.9186 -347.9186 0.034996875 0.071131654 0.059115166 -0.025256195 -347.9186 0 490200 -347.9186 -347.9186 0.0033514184 -0.0052518777 0.00038778458 0.014918348 -347.9186 0 490300 -347.9186 -347.9186 0.0017554573 0.0031431665 0.0018048618 0.00031834354 -347.9186 0 490400 -347.9186 -347.9186 -0.00036885623 -0.00041083165 0.00054830047 -0.0012440375 -347.9186 0 490426 -347.9186 -347.9186 0.00080465738 0.00051243273 0.0009514483 0.00095009113 -347.9186 0 Loop time of 31.0729 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.914874013 -347.918597116 -347.918597116 Force two-norm initial, final = 1.08699 2.24683e-06 Force max component initial, final = 0.932448 1.16506e-06 Final line search alpha, max atom move = 1 1.16506e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.314 | 28.314 | 28.314 | 0.0 | 91.12 Neigh | 1.0827 | 1.0827 | 1.0827 | 0.0 | 3.48 Comm | 0.62225 | 0.62225 | 0.62225 | 0.0 | 2.00 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 0.01 Other | | 1.052 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 490426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490426 -348.01418 -348.01418 -157.8813 341.79711 -142.58878 -672.85225 -348.01418 0 490500 -348.01708 -348.01708 -2.7503487 0.55646224 -5.6106047 -3.1969037 -348.01708 0 490600 -348.01713 -348.01713 -4.7891386 -7.8356448 -7.8094734 1.2777023 -348.01713 0 490700 -348.01714 -348.01714 0.05272204 -0.25391943 0.03587451 0.37621103 -348.01714 0 490800 -348.01714 -348.01714 -0.041665896 0.071824004 -0.057622099 -0.13919959 -348.01714 0 490900 -348.01714 -348.01714 -0.0023499578 0.25421787 0.027724601 -0.28899235 -348.01714 0 491000 -348.01714 -348.01714 0.11328254 0.15544588 0.13979553 0.044606217 -348.01714 0 491100 -348.01714 -348.01714 0.10200332 0.14870808 0.15538842 0.0019134688 -348.01714 0 491185 -348.01714 -348.01714 -0.015802164 -0.026590571 -0.020299038 -0.0005168816 -348.01714 0 Loop time of 25.4182 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 = -348.014179873 -348.017136171 -348.017136171 Force two-norm initial, final = 0.970184 4.28083e-05 Force max component initial, final = 0.823798 3.25411e-05 Final line search alpha, max atom move = 1 3.25411e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.859 | 22.859 | 22.859 | 0.0 | 89.93 Neigh | 0.94825 | 0.94825 | 0.94825 | 0.0 | 3.73 Comm | 0.52404 | 0.52404 | 0.52404 | 0.0 | 2.06 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0017402 | 0.0017402 | 0.0017402 | 0.0 | 0.01 Other | | 1.085 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 491185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491185 -348.09046 -348.09046 -120.52751 280.93805 -129.97359 -512.54697 -348.09046 0 491200 -348.09188 -348.09188 -15.755097 -46.58555 36.457026 -37.136767 -348.09188 0 491300 -348.09222 -348.09222 -2.7082972 3.4394152 -5.9048186 -5.6594882 -348.09222 0 491400 -348.09222 -348.09222 -0.20470859 0.24320535 0.050780531 -0.90811164 -348.09222 0 491500 -348.09222 -348.09222 -0.46555481 -0.48276403 -0.2881897 -0.62571071 -348.09222 0 491600 -348.09222 -348.09222 0.42379389 -0.04846092 0.20192141 1.1179212 -348.09222 0 491700 -348.09222 -348.09222 0.033924547 0.29474384 0.038906204 -0.2318764 -348.09222 0 491800 -348.09222 -348.09222 0.022907057 -0.03148308 0.043430421 0.056773831 -348.09222 0 491900 -348.09222 -348.09222 -0.0012213018 -0.00044992723 -0.0019977579 -0.0012162203 -348.09222 0 492000 -348.09222 -348.09222 -4.9146319e-08 -2.3209049e-06 -9.8989827e-07 3.1633642e-06 -348.09222 0 492100 -348.09222 -348.09222 -1.4527696e-08 -4.0740382e-09 -1.2844871e-08 -2.6664178e-08 -348.09222 0 492104 -348.09222 -348.09222 -5.8901759e-08 -7.3735189e-08 -7.5477809e-08 -2.7492279e-08 -348.09222 0 Loop time of 30.593 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.090463367 -348.092222591 -348.092222591 Force two-norm initial, final = 0.755646 1.33812e-10 Force max component initial, final = 0.627418 9.23931e-11 Final line search alpha, max atom move = 1 9.23931e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.329 | 28.329 | 28.329 | 0.0 | 92.60 Neigh | 0.77227 | 0.77227 | 0.77227 | 0.0 | 2.52 Comm | 0.43117 | 0.43117 | 0.43117 | 0.0 | 1.41 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.0019705 | 0.0019705 | 0.0019705 | 0.0 | 0.01 Other | | 1.058 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 492104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492104 -348.13345 -348.13345 -66.773441 192.51889 -106.67274 -286.16647 -348.13345 0 492200 -348.13404 -348.13404 6.054038 20.336541 -2.9919283 0.81750108 -348.13404 0 492300 -348.13404 -348.13404 -0.24718789 -0.92115556 0.093177573 0.086414319 -348.13404 0 492400 -348.13404 -348.13404 0.015782708 -1.3807243 0.29885892 1.1292135 -348.13404 0 492500 -348.13404 -348.13404 0.064234138 0.095087462 0.05301043 0.044604522 -348.13404 0 492600 -348.13404 -348.13404 0.021362058 -0.046734653 -0.067212168 0.17803299 -348.13404 0 492700 -348.13404 -348.13404 0.00020131778 0.00037320169 -5.6253438e-05 0.00028700509 -348.13404 0 492800 -348.13404 -348.13404 0.00025882965 0.00034830536 -0.00029369878 0.00072188237 -348.13404 0 492884 -348.13404 -348.13404 -2.3524457e-08 -4.3160201e-07 3.1061806e-08 3.2996683e-07 -348.13404 0 Loop time of 25.6391 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 = -348.133450257 -348.134043525 -348.134043525 Force two-norm initial, final = 0.4544 6.93847e-10 Force max component initial, final = 0.350255 5.28137e-10 Final line search alpha, max atom move = 1 5.28137e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 92.12 Neigh | 0.55106 | 0.55106 | 0.55106 | 0.0 | 2.15 Comm | 0.2482 | 0.2482 | 0.2482 | 0.0 | 0.97 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.09 Other | | 1.199 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 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 : 492884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492884 -348.13591 -348.13591 -1.4275229 83.374007 -75.403945 -12.252631 -348.13591 0 492900 -348.13595 -348.13595 -14.113585 -12.879459 -18.26684 -11.194455 -348.13595 0 493000 -348.13596 -348.13596 -0.72760799 0.6139606 -1.958334 -0.8384506 -348.13596 0 493100 -348.13596 -348.13596 0.45565227 0.8958612 -0.14664785 0.61774348 -348.13596 0 493200 -348.13596 -348.13596 -0.4414891 -0.52509529 -0.74865551 -0.05071652 -348.13596 0 493300 -348.13596 -348.13596 0.0075051692 0.0053666223 0.0045808665 0.012568019 -348.13596 0 493335 -348.13596 -348.13596 0.015555188 0.0069486576 0.0097954459 0.02992146 -348.13596 0 Loop time of 14.766 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135912524 -348.135960619 -348.135960619 Force two-norm initial, final = 0.141519 4.17704e-05 Force max component initial, final = 0.102039 3.662e-05 Final line search alpha, max atom move = 1 3.662e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 92.13 Neigh | 0.19033 | 0.19033 | 0.19033 | 0.0 | 1.29 Comm | 0.21249 | 0.21249 | 0.21249 | 0.0 | 1.44 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.7585 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 493335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493335 -348.09586 -348.09586 64.511742 -38.558153 -40.157073 272.25045 -348.09586 0 493400 -348.09636 -348.09636 4.6587881 5.4157935 1.5322207 7.0283502 -348.09636 0 493500 -348.09637 -348.09637 1.5939881 2.462599 4.3633929 -2.0440276 -348.09637 0 493600 -348.09637 -348.09637 0.78691687 1.5611337 1.123403 -0.32378607 -348.09637 0 493700 -348.09637 -348.09637 -0.20086159 -0.73850576 -0.0096927806 0.14561377 -348.09637 0 493800 -348.09637 -348.09637 -0.0081767435 -0.0030661179 0.00052958424 -0.021993697 -348.09637 0 493900 -348.09637 -348.09637 0.0071305157 -0.0051376715 0.034679146 -0.0081499271 -348.09637 0 494000 -348.09637 -348.09637 9.4562038e-05 0.00064646973 0.0023543963 -0.0027171799 -348.09637 0 494069 -348.09637 -348.09637 -0.0021288094 0.00031520272 -0.0028328093 -0.0038688217 -348.09637 0 Loop time of 24.1099 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.095860976 -348.096371576 -348.096371576 Force two-norm initial, final = 0.355286 5.98525e-06 Force max component initial, final = 0.333197 4.73464e-06 Final line search alpha, max atom move = 1 4.73464e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.354 | 22.354 | 22.354 | 0.0 | 92.72 Neigh | 0.31505 | 0.31505 | 0.31505 | 0.0 | 1.31 Comm | 0.38207 | 0.38207 | 0.38207 | 0.0 | 1.58 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 1.057 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 494069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494069 -348.01731 -348.01731 129.43648 -153.38382 -3.9750958 545.66835 -348.01731 0 494100 -348.01905 -348.01905 -13.113169 -19.823471 -12.001991 -7.5140434 -348.01905 0 494200 -348.01918 -348.01918 -7.2923862 -10.046929 -3.0049443 -8.8252849 -348.01918 0 494300 -348.01918 -348.01918 0.25968429 -0.18820897 -0.27522463 1.2424865 -348.01918 0 494400 -348.01918 -348.01918 1.0171834 1.1002814 0.89607325 1.0551955 -348.01918 0 494500 -348.01918 -348.01918 0.094907995 0.17390172 0.15072913 -0.039906869 -348.01918 0 494600 -348.01918 -348.01918 0.10331608 0.029502335 -0.10880608 0.389252 -348.01918 0 494700 -348.01918 -348.01918 -0.07917466 -0.079513526 0.0005287374 -0.15853919 -348.01918 0 494753 -348.01918 -348.01918 0.05030398 0.070637372 0.079263823 0.0010107444 -348.01918 0 Loop time of 22.9997 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.017314665 -348.019179935 -348.019179935 Force two-norm initial, final = 0.72124 0.000130956 Force max component initial, final = 0.667869 9.70246e-05 Final line search alpha, max atom move = 1 9.70246e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.839 | 20.839 | 20.839 | 0.0 | 90.61 Neigh | 0.70353 | 0.70353 | 0.70353 | 0.0 | 3.06 Comm | 0.34039 | 0.34039 | 0.34039 | 0.0 | 1.48 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.01 Other | | 1.114 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494753 -347.90915 -347.90915 180.12316 -251.92089 26.764294 765.52608 -347.90915 0 494800 -347.91258 -347.91258 4.7194797 3.6976563 3.41259 7.0481927 -347.91258 0 494900 -347.9127 -347.9127 0.21753091 0.080056871 0.10509194 0.46744391 -347.9127 0 495000 -347.9127 -347.9127 0.63760815 0.043318207 0.58733412 1.2821721 -347.9127 0 495100 -347.9127 -347.9127 -0.16822836 -0.19484027 -0.17194735 -0.13789747 -347.9127 0 495200 -347.9127 -347.9127 -0.095619293 -0.040478369 -0.43036446 0.18398495 -347.9127 0 495300 -347.9127 -347.9127 0.1659364 0.13559102 0.18225525 0.17996291 -347.9127 0 495400 -347.9127 -347.9127 0.028516024 -0.031883809 0.028821289 0.088610593 -347.9127 0 495500 -347.9127 -347.9127 -0.027275146 -0.033837646 -0.038766633 -0.0092211607 -347.9127 0 495600 -347.9127 -347.9127 0.0091106706 0.023208359 0.0060417064 -0.0019180537 -347.9127 0 495700 -347.9127 -347.9127 -0.0033160341 -0.0040690791 -0.00047619652 -0.0054028266 -347.9127 0 495800 -347.9127 -347.9127 0.0007966088 0.0010179424 -0.00055931553 0.0019311995 -347.9127 0 495900 -347.9127 -347.9127 2.7627714e-06 3.1785739e-06 3.0130705e-06 2.09667e-06 -347.9127 0 495967 -347.9127 -347.9127 1.180188e-08 8.2860753e-09 1.7634509e-08 9.4850563e-09 -347.9127 0 Loop time of 39.8837 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.90915111 -347.9127039 -347.9127039 Force two-norm initial, final = 1.02437 7.42844e-11 Force max component initial, final = 0.937092 2.15895e-11 Final line search alpha, max atom move = 1 2.15895e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.848 | 36.848 | 36.848 | 0.0 | 92.39 Neigh | 0.62246 | 0.62246 | 0.62246 | 0.0 | 1.56 Comm | 0.56528 | 0.56528 | 0.56528 | 0.0 | 1.42 Output | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.05 Modify | 0.0026605 | 0.0026605 | 0.0026605 | 0.0 | 0.01 Other | | 1.824 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 495967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495967 -347.78256 -347.78256 213.35442 -325.03617 51.587416 913.51201 -347.78256 0 496000 -347.78709 -347.78709 -5.8852775 -9.4680697 6.9514138 -15.139177 -347.78709 0 496100 -347.78748 -347.78748 13.879227 15.660893 -2.0052122 27.981999 -347.78748 0 496200 -347.78748 -347.78748 -0.43509488 -1.2291817 -1.9485538 1.8724509 -347.78748 0 496300 -347.78748 -347.78748 0.83497237 0.86929419 1.0847479 0.55087498 -347.78748 0 496400 -347.78748 -347.78748 -0.52679536 -0.59260028 -0.72547927 -0.26230654 -347.78748 0 496500 -347.78748 -347.78748 -0.042365041 0.12782435 0.016080207 -0.27099968 -347.78748 0 496600 -347.78748 -347.78748 0.00076043221 -0.046791025 -0.084040919 0.13311324 -347.78748 0 496700 -347.78748 -347.78748 0.0086423753 -0.041182736 0.26853579 -0.20142592 -347.78748 0 496800 -347.78748 -347.78748 0.35295427 0.14513289 0.088257392 0.82547254 -347.78748 0 496900 -347.78748 -347.78748 -0.014021194 0.027614721 0.029211644 -0.098889948 -347.78748 0 497000 -347.78748 -347.78748 -0.050764007 -0.0082576151 -0.0060278378 -0.13800657 -347.78748 0 497100 -347.78748 -347.78748 0.036688704 0.022605692 0.0048866914 0.08257373 -347.78748 0 497200 -347.78748 -347.78748 0.02876884 0.008218093 0.00917704 0.068911387 -347.78748 0 497300 -347.78748 -347.78748 0.12408301 -0.19141654 0.073024831 0.49064074 -347.78748 0 497400 -347.78748 -347.78748 0.13793091 0.049462847 0.2775328 0.086797067 -347.78748 0 497500 -347.78748 -347.78748 -0.068104251 -0.06783401 -0.047389178 -0.089089563 -347.78748 0 497600 -347.78748 -347.78748 -0.034934746 -0.0069299576 0.0027394916 -0.10061377 -347.78748 0 497700 -347.78748 -347.78748 -0.046534705 -0.0074256378 -0.016767563 -0.11541091 -347.78748 0 497800 -347.78748 -347.78748 -0.021601494 -0.032642006 -0.028333509 -0.0038289666 -347.78748 0 497900 -347.78748 -347.78748 -0.01348094 -0.029364386 -0.031113698 0.020035263 -347.78748 0 498000 -347.78748 -347.78748 -0.0081333044 -0.0269768 -0.026997024 0.029573911 -347.78748 0 498100 -347.78748 -347.78748 -0.0020404691 -0.0030739273 -0.0023485929 -0.00069888702 -347.78748 0 498188 -347.78748 -347.78748 0.0045610922 0.007686611 0.0066512388 -0.0006545732 -347.78748 0 Loop time of 72.5379 on 1 procs for 2221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.782555763 -347.78748095 -347.78748095 Force two-norm initial, final = 1.23239 1.25471e-05 Force max component initial, final = 1.11847 9.41572e-06 Final line search alpha, max atom move = 1 9.41572e-06 Iterations, force evaluations = 2221 4442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.625 | 67.625 | 67.625 | 0.0 | 93.23 Neigh | 0.76953 | 0.76953 | 0.76953 | 0.0 | 1.06 Comm | 1.0858 | 1.0858 | 1.0858 | 0.0 | 1.50 Output | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.00 Modify | 0.021325 | 0.021325 | 0.021325 | 0.0 | 0.03 Other | | 3.035 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 498188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498188 -347.64863 -347.64863 231.53019 -361.52996 66.210668 989.90986 -347.64863 0 498200 -347.65311 -347.65311 136.35361 -84.872973 264.11493 229.81888 -347.65311 0 498300 -347.65421 -347.65421 1.4378324 -13.381594 6.801473 10.893618 -347.65421 0 498400 -347.65423 -347.65423 1.696251 1.5208568 0.57464466 2.9932514 -347.65423 0 498500 -347.65423 -347.65423 -0.30190284 0.48655734 -0.41807379 -0.97419207 -347.65423 0 498600 -347.65423 -347.65423 -0.64879146 -0.17510537 -0.68016257 -1.0911064 -347.65423 0 498700 -347.65423 -347.65423 -0.24378547 -0.4649885 0.27594118 -0.54230909 -347.65423 0 498800 -347.65423 -347.65423 -0.5637407 -0.63155764 -0.63013697 -0.42952748 -347.65423 0 498900 -347.65423 -347.65423 -0.051949358 0.043800699 -0.1709929 -0.02865587 -347.65423 0 499000 -347.65423 -347.65423 0.079200062 0.030670377 0.13669586 0.07023395 -347.65423 0 499100 -347.65423 -347.65423 0.010363653 -0.016037666 0.0084375339 0.038691093 -347.65423 0 499116 -347.65423 -347.65423 -0.023503978 -0.024421811 -0.017634377 -0.028455745 -347.65423 0 Loop time of 31.2074 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.648628014 -347.654232356 -347.654232356 Force two-norm initial, final = 1.33921 5.72808e-05 Force max component initial, final = 1.21228 3.48428e-05 Final line search alpha, max atom move = 1 3.48428e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.477 | 28.477 | 28.477 | 0.0 | 91.25 Neigh | 0.88124 | 0.88124 | 0.88124 | 0.0 | 2.82 Comm | 0.62204 | 0.62204 | 0.62204 | 0.0 | 1.99 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.07 Other | | 1.204 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 499116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499116 -347.51684 -347.51684 231.03399 -372.05146 72.386769 992.76666 -347.51684 0 499200 -347.52225 -347.52225 -6.005748 -15.759716 5.4221058 -7.6796339 -347.52225 0 499300 -347.52234 -347.52234 0.30465928 0.46001658 -0.64721011 1.1011714 -347.52234 0 499400 -347.52234 -347.52234 -1.2273725 -1.4801173 -0.17553357 -2.0264667 -347.52234 0 499500 -347.52234 -347.52234 -0.065514494 -0.2144164 0.46489269 -0.44701977 -347.52234 0 499600 -347.52234 -347.52234 0.020222152 0.42918166 0.076954242 -0.44546944 -347.52234 0 499700 -347.52234 -347.52234 -0.03157087 -0.030938904 -0.23259876 0.16882505 -347.52234 0 499800 -347.52234 -347.52234 0.056380797 0.069385156 0.027796051 0.071961184 -347.52234 0 499822 -347.52234 -347.52234 0.0044855617 0.0075663938 0.0051295526 0.0007607389 -347.52234 0 Loop time of 23.7918 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.516836956 -347.522342089 -347.522342089 Force two-norm initial, final = 1.34696 2.30063e-05 Force max component initial, final = 1.2161 9.27324e-06 Final line search alpha, max atom move = 1 9.27324e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.367 | 21.367 | 21.367 | 0.0 | 89.81 Neigh | 0.92063 | 0.92063 | 0.92063 | 0.0 | 3.87 Comm | 0.40099 | 0.40099 | 0.40099 | 0.0 | 1.69 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.09 Other | | 1.082 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 499822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499822 -347.39454 -347.39454 216.25951 -357.49274 70.766417 935.50486 -347.39454 0 499900 -347.39932 -347.39932 0.84757745 -7.8393251 -5.4066587 15.788716 -347.39932 0 500000 -347.39934 -347.39934 -1.6504183 -3.5464863 0.3407439 -1.7455124 -347.39934 0 500100 -347.39934 -347.39934 0.21703096 -1.9486327 0.67307797 1.9266476 -347.39934 0 500200 -347.39934 -347.39934 -0.93390176 -1.2955581 -0.1531876 -1.3529596 -347.39934 0 500300 -347.39934 -347.39934 0.32065437 0.098062702 0.65894235 0.20495806 -347.39934 0 500400 -347.39934 -347.39934 -0.20024198 -0.10694114 -0.26676448 -0.22702032 -347.39934 0 500500 -347.39934 -347.39934 0.055960569 -0.053438591 0.13281807 0.08850223 -347.39934 0 500599 -347.39934 -347.39934 -0.021454638 -0.024064097 0.006890637 -0.047190453 -347.39934 0 Loop time of 25.5849 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.394542206 -347.399342984 -347.399342984 Force two-norm initial, final = 1.272 6.58485e-05 Force max component initial, final = 1.14626 5.78153e-05 Final line search alpha, max atom move = 1 5.78153e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.524 | 23.524 | 23.524 | 0.0 | 91.94 Neigh | 0.38474 | 0.38474 | 0.38474 | 0.0 | 1.50 Comm | 0.44808 | 0.44808 | 0.44808 | 0.0 | 1.75 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.017988 | 0.017988 | 0.017988 | 0.0 | 0.07 Other | | 1.21 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52002 ave 52002 max 52002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52002 Ave neighs/atom = 448.293 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500599 -347.28714 -347.28714 191.24295 -321.7763 64.612223 830.89291 -347.28714 0 500600 -347.28742 -347.28742 -134.39038 -174.98907 -76.697115 -151.48496 -347.28742 0 500700 -347.29087 -347.29087 -6.6468908 -8.8567312 -4.8137874 -6.2701539 -347.29087 0 500800 -347.29088 -347.29088 0.15635008 1.1750949 0.30500531 -1.01105 -347.29088 0 500900 -347.29088 -347.29088 0.65366746 -0.64080125 0.70354887 1.8982548 -347.29088 0 501000 -347.29088 -347.29088 -0.070906112 0.67366888 -0.57220845 -0.31417877 -347.29088 0 501100 -347.29088 -347.29088 0.38597275 0.2974757 0.52989791 0.33054464 -347.29088 0 501200 -347.29088 -347.29088 0.026117467 0.027756137 -0.031434088 0.082030351 -347.29088 0 501300 -347.29088 -347.29088 0.00060767033 0.00091726979 0.0059813413 -0.0050756001 -347.29088 0 501389 -347.29088 -347.29088 -2.2987213e-07 4.0327264e-07 -2.5976558e-06 1.5047668e-06 -347.29088 0 Loop time of 26.5801 on 1 procs for 790 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 = -347.287140063 -347.290884084 -347.290884084 Force two-norm initial, final = 1.13148 5.65431e-09 Force max component initial, final = 1.01835 3.18418e-09 Final line search alpha, max atom move = 1 3.18418e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.691 | 24.691 | 24.691 | 0.0 | 92.89 Neigh | 0.60447 | 0.60447 | 0.60447 | 0.0 | 2.27 Comm | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.58 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 1.129 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 501389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501389 -347.1984 -347.1984 159.77457 -268.71485 55.035368 693.00318 -347.1984 0 501400 -347.20044 -347.20044 3.4707024 17.48095 32.625752 -39.694595 -347.20044 0 501500 -347.20097 -347.20097 4.0908217 4.1162019 5.7787893 2.3774737 -347.20097 0 501600 -347.20098 -347.20098 -2.8481538 -1.8375783 -4.8041963 -1.9026869 -347.20098 0 501700 -347.20098 -347.20098 -0.61278649 -1.530324 -0.83172277 0.52368727 -347.20098 0 501800 -347.20098 -347.20098 -0.15689847 -0.07605854 -0.18935315 -0.20528373 -347.20098 0 501900 -347.20098 -347.20098 0.013544735 0.0066449677 0.010730221 0.023259017 -347.20098 0 502000 -347.20098 -347.20098 0.001274287 0.008059241 0.0037352841 -0.0079716641 -347.20098 0 502100 -347.20098 -347.20098 0.019836165 0.028992568 0.0097965685 0.020719358 -347.20098 0 502200 -347.20098 -347.20098 0.00010581188 0.00034144758 0.0012275102 -0.0012515221 -347.20098 0 502300 -347.20098 -347.20098 -1.5755063e-05 0.0039229297 0.00041777701 -0.0043879719 -347.20098 0 502336 -347.20098 -347.20098 0.0018812022 -8.3756069e-05 0.00028910625 0.0054382563 -347.20098 0 Loop time of 31.7973 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.198397134 -347.200979151 -347.200979151 Force two-norm initial, final = 0.943757 7.86969e-06 Force max component initial, final = 0.849548 6.66626e-06 Final line search alpha, max atom move = 1 6.66626e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.092 | 29.092 | 29.092 | 0.0 | 91.49 Neigh | 0.85722 | 0.85722 | 0.85722 | 0.0 | 2.70 Comm | 0.47289 | 0.47289 | 0.47289 | 0.0 | 1.49 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0021605 | 0.0021605 | 0.0021605 | 0.0 | 0.01 Other | | 1.372 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 108 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 : 502336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502336 -347.1308 -347.1308 122.83574 -205.5678 43.014069 531.06095 -347.1308 0 502400 -347.13229 -347.13229 -2.4487161 -27.059358 39.486001 -19.772792 -347.13229 0 502500 -347.13231 -347.13231 2.020168 1.2047874 3.0411753 1.8145412 -347.13231 0 502600 -347.13231 -347.13231 -1.9094764 -1.2011133 -2.4193488 -2.1079671 -347.13231 0 502700 -347.13231 -347.13231 0.1974878 0.4129037 0.17770051 0.0018591861 -347.13231 0 502800 -347.13231 -347.13231 0.1084098 0.19094228 0.10772013 0.026567007 -347.13231 0 502900 -347.13231 -347.13231 0.08009712 0.11043237 0.1155746 0.014284385 -347.13231 0 503000 -347.13231 -347.13231 0.062282625 0.093212589 0.088338071 0.0052972146 -347.13231 0 503100 -347.13231 -347.13231 0.0009347074 0.0046854618 0.0066015801 -0.0084829197 -347.13231 0 503200 -347.13231 -347.13231 -0.0021647421 0.003098724 0.00092928313 -0.010522233 -347.13231 0 503220 -347.13231 -347.13231 -0.0019169915 -0.0023449765 -0.0030869564 -0.00031904168 -347.13231 0 Loop time of 29.3102 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.130797229 -347.132312117 -347.132312117 Force two-norm initial, final = 0.723072 5.82465e-06 Force max component initial, final = 0.651154 3.78543e-06 Final line search alpha, max atom move = 1 3.78543e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.703 | 26.703 | 26.703 | 0.0 | 91.10 Neigh | 0.66341 | 0.66341 | 0.66341 | 0.0 | 2.26 Comm | 0.52803 | 0.52803 | 0.52803 | 0.0 | 1.80 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0019352 | 0.0019352 | 0.0019352 | 0.0 | 0.01 Other | | 1.414 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 503220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503220 -347.08595 -347.08595 82.286498 -135.07372 28.519075 353.41414 -347.08595 0 503300 -347.08661 -347.08661 -8.0580684 -7.8170787 -12.599064 -3.7580622 -347.08661 0 503400 -347.08662 -347.08662 1.5244314 0.052384868 2.6077583 1.9131511 -347.08662 0 503500 -347.08662 -347.08662 -0.56366933 -0.27391763 -1.2524284 -0.16466194 -347.08662 0 503600 -347.08662 -347.08662 -0.63319448 0.33691993 -1.1152674 -1.121236 -347.08662 0 503700 -347.08662 -347.08662 0.082851661 0.17746978 -0.080717593 0.1518028 -347.08662 0 503800 -347.08662 -347.08662 0.033442069 0.19720836 -0.091591682 -0.0052904728 -347.08662 0 503900 -347.08662 -347.08662 0.014636583 0.0011220873 0.027069162 0.015718499 -347.08662 0 504000 -347.08662 -347.08662 -2.2516933e-07 5.4774455e-06 5.2090739e-06 -1.1362027e-05 -347.08662 0 504100 -347.08662 -347.08662 1.1715201e-07 1.0681767e-07 1.4362142e-07 1.0101694e-07 -347.08662 0 504124 -347.08662 -347.08662 2.572366e-08 1.7172319e-08 1.7039427e-08 4.2959234e-08 -347.08662 0 Loop time of 29.7398 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.085945629 -347.08662451 -347.08662451 Force two-norm initial, final = 0.480585 6.31028e-11 Force max component initial, final = 0.433402 5.26806e-11 Final line search alpha, max atom move = 1 5.26806e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.554 | 27.554 | 27.554 | 0.0 | 92.65 Neigh | 0.49926 | 0.49926 | 0.49926 | 0.0 | 1.68 Comm | 0.5521 | 0.5521 | 0.5521 | 0.0 | 1.86 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0020449 | 0.0020449 | 0.0020449 | 0.0 | 0.01 Other | | 1.132 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 504124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504124 -347.06475 -347.06475 38.227046 -66.151634 13.221961 167.61081 -347.06475 0 504200 -347.06491 -347.06491 0.9395331 0.20956658 -2.0636015 4.6726342 -347.06491 0 504300 -347.06492 -347.06492 0.14220949 0.83937966 -0.23047106 -0.18228014 -347.06492 0 504400 -347.06492 -347.06492 -0.04678961 0.29370278 0.093807474 -0.52787908 -347.06492 0 504500 -347.06492 -347.06492 0.080146036 0.11398059 -0.044812547 0.17127006 -347.06492 0 504600 -347.06492 -347.06492 0.0049493237 -0.0019727746 0.009763233 0.0070575128 -347.06492 0 504700 -347.06492 -347.06492 0.0019467868 -0.0020382167 0.0035286654 0.0043499116 -347.06492 0 504800 -347.06492 -347.06492 4.1667011e-05 -2.5648024e-05 3.6368927e-05 0.00011428013 -347.06492 0 504900 -347.06492 -347.06492 -6.8938399e-07 -9.6201305e-07 -4.1005383e-07 -6.9608509e-07 -347.06492 0 505000 -347.06492 -347.06492 4.8228791e-09 7.3241185e-09 1.1798249e-08 -4.6537306e-09 -347.06492 0 505014 -347.06492 -347.06492 4.430472e-09 -5.0543247e-09 -2.2076097e-09 2.055335e-08 -347.06492 0 Loop time of 29.014 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 = -347.064751802 -347.06491678 -347.06491678 Force two-norm initial, final = 0.229319 3.34334e-11 Force max component initial, final = 0.205568 2.52075e-11 Final line search alpha, max atom move = 1 2.52075e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.89 | 26.89 | 26.89 | 0.0 | 92.68 Neigh | 0.23654 | 0.23654 | 0.23654 | 0.0 | 0.82 Comm | 0.67123 | 0.67123 | 0.67123 | 0.0 | 2.31 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.042658 | 0.042658 | 0.042658 | 0.0 | 0.15 Other | | 1.173 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 505014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505014 -347.06759 -347.06759 -4.6897697 7.9654628 -1.8435231 -20.191249 -347.06759 0 505100 -347.06761 -347.06761 0.25491129 -0.057303444 -0.78428741 1.6063247 -347.06761 0 505200 -347.06761 -347.06761 -0.028970646 -0.46895242 0.53492428 -0.1528838 -347.06761 0 505300 -347.06761 -347.06761 -0.03785537 -0.18809705 0.29313205 -0.2186011 -347.06761 0 505400 -347.06761 -347.06761 -0.018517541 -0.019731334 -0.0033004011 -0.032520888 -347.06761 0 505500 -347.06761 -347.06761 -0.011373182 -0.0082492254 -0.011034647 -0.014835672 -347.06761 0 505600 -347.06761 -347.06761 0.0051189929 -0.00054503617 0.0096578593 0.0062441555 -347.06761 0 505612 -347.06761 -347.06761 -0.016840324 -0.022967134 -0.016950266 -0.010603573 -347.06761 0 Loop time of 19.5465 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.067593383 -347.067610406 -347.067610406 Force two-norm initial, final = 0.0327221 3.87348e-05 Force max component initial, final = 0.024765 2.81694e-05 Final line search alpha, max atom move = 1 2.81694e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.268 | 18.268 | 18.268 | 0.0 | 93.46 Neigh | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.87 Comm | 0.17653 | 0.17653 | 0.17653 | 0.0 | 0.90 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.11 Other | | 0.9105 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 505612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505612 -347.0944 -347.0944 -46.397207 80.705907 -15.278839 -204.61869 -347.0944 0 505700 -347.09464 -347.09464 -3.6582177 -6.8972731 -1.7754233 -2.3019567 -347.09464 0 505800 -347.09464 -347.09464 -0.90445992 0.80622086 -0.94398493 -2.5756157 -347.09464 0 505900 -347.09464 -347.09464 1.4842589 1.0089068 2.2760405 1.1678293 -347.09464 0 506000 -347.09464 -347.09464 -0.0934795 0.1264704 -0.69304867 0.28613977 -347.09464 0 506100 -347.09464 -347.09464 -0.094913621 -0.37437061 -0.049492471 0.13912222 -347.09464 0 506200 -347.09464 -347.09464 0.046696957 -0.14357943 -0.036700174 0.32037047 -347.09464 0 506300 -347.09464 -347.09464 0.054240638 0.031780201 0.15145019 -0.020508478 -347.09464 0 506400 -347.09464 -347.09464 0.031893999 0.047726937 0.025297019 0.022658041 -347.09464 0 506425 -347.09464 -347.09464 0.0041174415 0.003599855 0.0037575313 0.0049949382 -347.09464 0 Loop time of 26.6694 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.094398701 -347.094640769 -347.094640769 Force two-norm initial, final = 0.279519 1.15523e-05 Force max component initial, final = 0.250968 6.12647e-06 Final line search alpha, max atom move = 1 6.12647e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.36 | 24.36 | 24.36 | 0.0 | 91.34 Neigh | 0.42991 | 0.42991 | 0.42991 | 0.0 | 1.61 Comm | 0.51495 | 0.51495 | 0.51495 | 0.0 | 1.93 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.08 Other | | 1.342 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 506425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506425 -347.14465 -347.14465 -88.401113 147.00625 -30.638446 -381.57114 -347.14465 0 506500 -347.14545 -347.14545 2.980659 -6.2374696 6.0088438 9.1706028 -347.14545 0 506600 -347.14547 -347.14547 -2.1415853 -1.8087637 -0.11588397 -4.5001082 -347.14547 0 506700 -347.14547 -347.14547 -0.68586167 -0.23724685 1.3976504 -3.2179886 -347.14547 0 506800 -347.14547 -347.14547 -0.12079298 0.33784644 -0.77113362 0.070908247 -347.14547 0 506900 -347.14547 -347.14547 0.31312166 0.031527569 0.46330241 0.444535 -347.14547 0 507000 -347.14547 -347.14547 -0.17616495 -0.18522684 -0.10355857 -0.23970944 -347.14547 0 507100 -347.14547 -347.14547 -0.047779277 -0.058776743 -0.050262245 -0.034298842 -347.14547 0 507200 -347.14547 -347.14547 -0.0048280096 0.0035530353 0.010280757 -0.028317821 -347.14547 0 507300 -347.14547 -347.14547 -0.0018265299 -0.00043974966 -0.0013387317 -0.0037011084 -347.14547 0 507400 -347.14547 -347.14547 -0.0017559289 -0.00043561451 -0.0036800799 -0.0011520921 -347.14547 0 507500 -347.14547 -347.14547 -8.73499e-06 -1.9429933e-05 -1.092671e-05 4.151673e-06 -347.14547 0 507600 -347.14547 -347.14547 -4.8215974e-08 -2.5873867e-09 -9.4645335e-08 -4.74152e-08 -347.14547 0 507700 -347.14547 -347.14547 -2.7243047e-08 2.4025508e-08 -3.4333004e-08 -7.1421646e-08 -347.14547 0 507760 -347.14547 -347.14547 -4.2220431e-09 1.1852311e-08 -2.6055297e-08 1.5368574e-09 -347.14547 0 Loop time of 43.8865 on 1 procs for 1335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.14465134 -347.14546692 -347.14546692 Force two-norm initial, final = 0.519227 3.62752e-11 Force max component initial, final = 0.467973 3.19527e-11 Final line search alpha, max atom move = 1 3.19527e-11 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.03 | 41.03 | 41.03 | 0.0 | 93.49 Neigh | 0.56892 | 0.56892 | 0.56892 | 0.0 | 1.30 Comm | 0.66542 | 0.66542 | 0.66542 | 0.0 | 1.52 Output | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.00 Modify | 0.0029771 | 0.0029771 | 0.0029771 | 0.0 | 0.01 Other | | 1.619 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51937 ave 51937 max 51937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51937 Ave neighs/atom = 447.733 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507760 -347.21726 -347.21726 -125.71873 210.60456 -42.673198 -545.08755 -347.21726 0 507800 -347.21884 -347.21884 -9.5393952 7.8641816 -24.789892 -11.692475 -347.21884 0 507900 -347.21893 -347.21893 1.4315455 -6.0398834 -0.14077789 10.475298 -347.21893 0 508000 -347.21894 -347.21894 2.4902978 3.1381573 1.1429844 3.1897516 -347.21894 0 508100 -347.21894 -347.21894 0.28700365 0.053803004 1.2328586 -0.42565066 -347.21894 0 508200 -347.21894 -347.21894 0.35741657 0.96197339 -0.58150516 0.69178148 -347.21894 0 508300 -347.21894 -347.21894 -0.0047936788 -0.087232208 -0.0012226161 0.074073788 -347.21894 0 508372 -347.21894 -347.21894 0.037304383 0.022217271 0.014939464 0.074756414 -347.21894 0 Loop time of 20.8663 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.217262206 -347.218938062 -347.218938062 Force two-norm initial, final = 0.741752 0.000100243 Force max component initial, final = 0.668438 9.16783e-05 Final line search alpha, max atom move = 1 9.16783e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.861 | 18.861 | 18.861 | 0.0 | 90.39 Neigh | 0.76118 | 0.76118 | 0.76118 | 0.0 | 3.65 Comm | 0.33258 | 0.33258 | 0.33258 | 0.0 | 1.59 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0013685 | 0.0013685 | 0.0013685 | 0.0 | 0.01 Other | | 0.9099 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 508372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508372 -347.31042 -347.31042 -158.027 266.52552 -52.51518 -688.09135 -347.31042 0 508400 -347.31294 -347.31294 -45.459225 -54.967726 -93.733889 12.323939 -347.31294 0 508500 -347.31314 -347.31314 -0.79416618 -2.7609891 -0.97077871 1.3492693 -347.31314 0 508600 -347.31314 -347.31314 -0.28940482 -0.42017887 -0.43283671 -0.015198887 -347.31314 0 508700 -347.31314 -347.31314 -0.46339498 1.4691484 -0.58079666 -2.2785366 -347.31314 0 508800 -347.31314 -347.31314 -0.076945716 -0.11829335 -0.081977024 -0.030566775 -347.31314 0 508892 -347.31314 -347.31314 0.077821482 0.077371135 0.031732315 0.124361 -347.31314 0 Loop time of 17.6624 on 1 procs for 520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.310422162 -347.313141902 -347.313141902 Force two-norm initial, final = 0.936669 0.000186296 Force max component initial, final = 0.843663 0.000152489 Final line search alpha, max atom move = 1 0.000152489 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.981 | 15.981 | 15.981 | 0.0 | 90.48 Neigh | 0.64112 | 0.64112 | 0.64112 | 0.0 | 3.63 Comm | 0.31345 | 0.31345 | 0.31345 | 0.0 | 1.77 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.7255 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 508892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508892 -347.42132 -347.42132 -186.04495 309.30907 -61.010067 -806.43386 -347.42132 0 508900 -347.4239 -347.4239 -32.634835 -45.182062 21.862038 -74.58448 -347.4239 0 509000 -347.42511 -347.42511 -5.2902066 -8.6186649 -6.054608 -1.1973468 -347.42511 0 509100 -347.42513 -347.42513 -1.2592846 0.3883214 -7.5867117 3.4205366 -347.42513 0 509200 -347.42513 -347.42513 0.020542051 0.28356411 -0.54875865 0.32682068 -347.42513 0 509300 -347.42513 -347.42513 2.6354095 2.8270138 1.6750054 3.4042095 -347.42513 0 509400 -347.42513 -347.42513 0.26149114 0.14846207 0.39120603 0.24480534 -347.42513 0 509500 -347.42513 -347.42513 -0.039134276 -0.061913513 -0.098484104 0.042994788 -347.42513 0 509559 -347.42513 -347.42513 -0.10140643 -0.093499287 -0.071793613 -0.13892639 -347.42513 0 Loop time of 22.6511 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.421319887 -347.425127051 -347.425127051 Force two-norm initial, final = 1.09655 0.000225709 Force max component initial, final = 0.988557 0.000170318 Final line search alpha, max atom move = 1 0.000170318 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.321 | 20.321 | 20.321 | 0.0 | 89.71 Neigh | 0.92461 | 0.92461 | 0.92461 | 0.0 | 4.08 Comm | 0.41875 | 0.41875 | 0.41875 | 0.0 | 1.85 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.08 Other | | 0.9691 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 509559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509559 -347.54583 -347.54583 -206.99083 336.09191 -67.213011 -889.85138 -347.54583 0 509600 -347.55038 -347.55038 -6.3332555 -1.6559822 -11.210057 -6.1337274 -347.55038 0 509700 -347.55057 -347.55057 2.4728626 5.7126706 2.3312697 -0.62535238 -347.55057 0 509800 -347.55058 -347.55058 -0.55321503 -1.4657136 0.25609876 -0.45003029 -347.55058 0 509900 -347.55058 -347.55058 -0.37579241 -0.46962814 -0.50175131 -0.15599779 -347.55058 0 510000 -347.55058 -347.55058 -0.31929283 -0.29078609 -0.36998386 -0.29710855 -347.55058 0 510100 -347.55058 -347.55058 0.031395374 0.019421443 0.25893916 -0.18417448 -347.55058 0 510200 -347.55058 -347.55058 0.060649523 -0.066457691 0.10792756 0.1404787 -347.55058 0 510300 -347.55058 -347.55058 0.034253517 -0.02154083 0.048415605 0.075885777 -347.55058 0 510400 -347.55058 -347.55058 -0.026093315 -0.053673657 -0.01146071 -0.013145578 -347.55058 0 510500 -347.55058 -347.55058 0.0025587315 0.002378387 0.0031274285 0.002170379 -347.55058 0 510536 -347.55058 -347.55058 0.0043235839 0.0051324682 0.0041713883 0.0036668951 -347.55058 0 Loop time of 32.6372 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.545828844 -347.550576515 -347.550576515 Force two-norm initial, final = 1.20806 1.39731e-05 Force max component initial, final = 1.09055 6.28703e-06 Final line search alpha, max atom move = 1 6.28703e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.844 | 29.844 | 29.844 | 0.0 | 91.44 Neigh | 1.0398 | 1.0398 | 1.0398 | 0.0 | 3.19 Comm | 0.59204 | 0.59204 | 0.59204 | 0.0 | 1.81 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.02261 | 0.02261 | 0.02261 | 0.0 | 0.07 Other | | 1.138 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 510536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510536 -347.67817 -347.67817 -215.75261 345.52158 -65.49801 -927.28139 -347.67817 0 510600 -347.68331 -347.68331 -45.938821 -111.37515 -48.252224 21.810906 -347.68331 0 510700 -347.68345 -347.68345 -0.91148269 -1.8557922 -0.42665994 -0.45199596 -347.68345 0 510800 -347.68345 -347.68345 0.15147509 -0.12526414 0.52758378 0.052105629 -347.68345 0 510900 -347.68345 -347.68345 0.42614217 0.86526591 0.83475791 -0.42159733 -347.68345 0 511000 -347.68345 -347.68345 0.2141764 0.11340767 0.068734923 0.46038662 -347.68345 0 511100 -347.68345 -347.68345 -0.010435366 -0.11358973 -0.11439123 0.19667485 -347.68345 0 511200 -347.68345 -347.68345 -0.098662142 -0.19786395 -0.2003237 0.10220123 -347.68345 0 511300 -347.68345 -347.68345 0.03988 0.042356625 0.042243609 0.035039767 -347.68345 0 511400 -347.68345 -347.68345 0.046372316 0.078540457 0.08064153 -0.020065038 -347.68345 0 511500 -347.68345 -347.68345 0.030691328 0.053819057 0.054713807 -0.016458881 -347.68345 0 511506 -347.68345 -347.68345 -0.031605089 -0.062826728 -0.065101871 0.033113333 -347.68345 0 Loop time of 32.2791 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 = -347.678167393 -347.683453183 -347.683453183 Force two-norm initial, final = 1.25702 0.000118244 Force max component initial, final = 1.13612 7.97511e-05 Final line search alpha, max atom move = 1 7.97511e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.386 | 29.386 | 29.386 | 0.0 | 91.04 Neigh | 0.97896 | 0.97896 | 0.97896 | 0.0 | 3.03 Comm | 0.48426 | 0.48426 | 0.48426 | 0.0 | 1.50 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.01 Other | | 1.427 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511506 -347.81056 -347.81056 -214.24218 329.96199 -58.827733 -913.86078 -347.81056 0 511600 -347.81565 -347.81565 1.8291888 -30.307317 -19.36981 55.164693 -347.81565 0 511700 -347.81579 -347.81579 -5.4970126 -4.7701382 -5.1337983 -6.5871012 -347.81579 0 511800 -347.81579 -347.81579 -0.63119381 -1.9339248 -1.9753213 2.0156647 -347.81579 0 511900 -347.81579 -347.81579 -0.12965574 -1.4099162 1.4636526 -0.44270359 -347.81579 0 512000 -347.81579 -347.81579 0.24672742 -1.3490678 -0.017717885 2.1069679 -347.81579 0 512100 -347.81579 -347.81579 -0.085134076 -0.017020564 -0.22940358 -0.0089780875 -347.81579 0 512200 -347.81579 -347.81579 0.023790527 -0.001633543 0.0012691505 0.071735974 -347.81579 0 512300 -347.81579 -347.81579 -0.032060478 -0.052834164 -0.049022002 0.0056747318 -347.81579 0 512400 -347.81579 -347.81579 -0.030714831 -0.048071506 -0.056446433 0.012373447 -347.81579 0 512470 -347.81579 -347.81579 0.023449387 0.040092445 0.037851046 -0.0075953298 -347.81579 0 Loop time of 32.7869 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.810560934 -347.815789592 -347.815789592 Force two-norm initial, final = 1.23431 6.83211e-05 Force max component initial, final = 1.11938 4.90836e-05 Final line search alpha, max atom move = 1 4.90836e-05 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.339 | 29.339 | 29.339 | 0.0 | 89.49 Neigh | 1.3539 | 1.3539 | 1.3539 | 0.0 | 4.13 Comm | 0.59989 | 0.59989 | 0.59989 | 0.0 | 1.83 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.01 Other | | 1.491 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 512470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512470 -347.93336 -347.93336 -196.32364 290.10002 -43.172371 -835.89856 -347.93336 0 512500 -347.93741 -347.93741 36.576969 124.19134 -84.541957 70.081522 -347.93741 0 512600 -347.93781 -347.93781 -15.0042 -19.745373 -27.680375 2.4131472 -347.93781 0 512700 -347.93781 -347.93781 0.65065567 -0.98524288 2.1193303 0.81787963 -347.93781 0 512800 -347.93781 -347.93781 -0.10041712 0.19958257 -0.12484398 -0.37598995 -347.93781 0 512900 -347.93781 -347.93781 0.00025216195 0.042026068 0.022755888 -0.06402547 -347.93781 0 513000 -347.93781 -347.93781 -0.069635053 -0.10147659 -0.068871986 -0.038556587 -347.93781 0 513100 -347.93781 -347.93781 0.038874094 0.076769657 -0.0025959141 0.042448538 -347.93781 0 513200 -347.93781 -347.93781 -0.0071882238 -0.014770833 0.0041624818 -0.01095632 -347.93781 0 513300 -347.93781 -347.93781 -0.00068830912 -0.00029405135 -0.0020477678 0.00027689182 -347.93781 0 513400 -347.93781 -347.93781 0.0023370078 0.0022421241 0.0027333982 0.0020355013 -347.93781 0 513416 -347.93781 -347.93781 0.0005021402 -0.0022058576 0.0015549829 0.0021572953 -347.93781 0 Loop time of 31.4087 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.933360347 -347.937814752 -347.937814752 Force two-norm initial, final = 1.124 4.66924e-06 Force max component initial, final = 1.02362 2.69997e-06 Final line search alpha, max atom move = 1 2.69997e-06 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.512 | 28.512 | 28.512 | 0.0 | 90.78 Neigh | 0.81793 | 0.81793 | 0.81793 | 0.0 | 2.60 Comm | 0.44889 | 0.44889 | 0.44889 | 0.0 | 1.43 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.607 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513416 -348.03564 -348.03564 -162.33708 220.26347 -20.135413 -687.13929 -348.03564 0 513500 -348.03868 -348.03868 -2.6705261 -3.9459343 -0.74519569 -3.3204483 -348.03868 0 513600 -348.03871 -348.03871 -0.046192573 -0.99433029 0.67098796 0.18476461 -348.03871 0 513700 -348.03871 -348.03871 -0.80300823 -1.0487912 -2.2205748 0.86034134 -348.03871 0 513800 -348.03871 -348.03871 -0.27041449 -0.31876466 -0.29558088 -0.19689795 -348.03871 0 513900 -348.03871 -348.03871 -0.11906569 -0.25729652 -0.11486012 0.014959582 -348.03871 0 514000 -348.03871 -348.03871 0.051045765 0.11169239 0.10063136 -0.059186453 -348.03871 0 514100 -348.03871 -348.03871 0.045534064 0.06505255 0.080177397 -0.0086277556 -348.03871 0 514200 -348.03871 -348.03871 -0.0072523846 -0.0078785422 -0.010604057 -0.0032745549 -348.03871 0 514300 -348.03871 -348.03871 0.0043064659 0.0045991592 0.004596396 0.0037238426 -348.03871 0 514400 -348.03871 -348.03871 0.0025001398 0.00046688119 0.00013698448 0.0068965538 -348.03871 0 514454 -348.03871 -348.03871 -0.0017506827 0.00017892306 0.00047376141 -0.0059047326 -348.03871 0 Loop time of 34.2384 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.035644834 -348.038709782 -348.038709782 Force two-norm initial, final = 0.916914 7.33171e-06 Force max component initial, final = 0.841266 7.23017e-06 Final line search alpha, max atom move = 1 7.23017e-06 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.51 | 31.51 | 31.51 | 0.0 | 92.03 Neigh | 0.55417 | 0.55417 | 0.55417 | 0.0 | 1.62 Comm | 0.51388 | 0.51388 | 0.51388 | 0.0 | 1.50 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.06 Modify | 0.0022972 | 0.0022972 | 0.0022972 | 0.0 | 0.01 Other | | 1.638 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 514454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514454 -348.10677 -348.10677 -112.20394 124.81935 9.3725602 -470.80373 -348.10677 0 514500 -348.10814 -348.10814 10.345993 -0.73286381 -22.288728 54.059571 -348.10814 0 514600 -348.10823 -348.10823 0.16504366 5.2672297 1.9383838 -6.7104825 -348.10823 0 514700 -348.10824 -348.10824 0.92302166 1.152608 0.7264982 0.88995877 -348.10824 0 514800 -348.10824 -348.10824 1.7580593 2.378587 0.49925155 2.3963395 -348.10824 0 514900 -348.10824 -348.10824 0.1159112 0.096518448 -0.058463369 0.30967851 -348.10824 0 515000 -348.10824 -348.10824 0.011044083 -0.013870609 0.17863061 -0.13162775 -348.10824 0 515100 -348.10824 -348.10824 -0.013373532 -0.021546993 -0.032986517 0.014412913 -348.10824 0 515200 -348.10824 -348.10824 0.0015249345 -0.0010842709 0.007755565 -0.0020964906 -348.10824 0 515300 -348.10824 -348.10824 0.0043302615 0.0023126289 0.0081989405 0.0024792151 -348.10824 0 515400 -348.10824 -348.10824 -0.0040739366 -0.0019899216 -0.0054837731 -0.0047481152 -348.10824 0 515500 -348.10824 -348.10824 0.00035993096 2.4755783e-05 -6.2929707e-05 0.0011179668 -348.10824 0 515600 -348.10824 -348.10824 -1.0061811e-06 -1.8495638e-06 -1.4104813e-07 -1.0279314e-06 -348.10824 0 515654 -348.10824 -348.10824 -4.4457173e-09 -3.712545e-09 -3.8111516e-09 -5.8134552e-09 -348.10824 0 Loop time of 40.4012 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.106765559 -348.108241153 -348.108241153 Force two-norm initial, final = 0.620207 1.51174e-11 Force max component initial, final = 0.576297 7.11679e-12 Final line search alpha, max atom move = 1 7.11679e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.509 | 36.509 | 36.509 | 0.0 | 90.37 Neigh | 1.4859 | 1.4859 | 1.4859 | 0.0 | 3.68 Comm | 0.78898 | 0.78898 | 0.78898 | 0.0 | 1.95 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.002712 | 0.002712 | 0.002712 | 0.0 | 0.01 Other | | 1.614 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 153 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 : 515654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515654 -348.13856 -348.13856 -50.124595 10.735525 45.319405 -206.42872 -348.13856 0 515700 -348.13884 -348.13884 -16.414984 -10.483108 -41.652032 2.8901876 -348.13884 0 515800 -348.13887 -348.13887 -3.4864109 -1.3787118 -0.090932919 -8.989588 -348.13887 0 515900 -348.13887 -348.13887 2.4559946 0.72674808 1.6462359 4.9949998 -348.13887 0 516000 -348.13887 -348.13887 -0.41914484 -1.1297485 1.8095874 -1.9372735 -348.13887 0 516100 -348.13887 -348.13887 0.32506903 -0.06904258 1.609594 -0.56534435 -348.13887 0 516200 -348.13887 -348.13887 0.30026119 0.46378181 -0.19957935 0.63658109 -348.13887 0 516300 -348.13887 -348.13887 0.016914223 0.05548504 0.095252022 -0.099994393 -348.13887 0 516400 -348.13887 -348.13887 -0.005494925 -0.0082878159 -0.0021725594 -0.0060243998 -348.13887 0 516500 -348.13887 -348.13887 0.0018357897 0.0018590954 0.0039387217 -0.00029044808 -348.13887 0 516516 -348.13887 -348.13887 -4.7866516e-05 -3.7293955e-05 0.001287584 -0.0013938896 -348.13887 0 Loop time of 29.9749 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138555595 -348.13887379 -348.13887379 Force two-norm initial, final = 0.27107 2.44962e-06 Force max component initial, final = 0.252652 1.70608e-06 Final line search alpha, max atom move = 1 1.70608e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.986 | 25.986 | 25.986 | 0.0 | 86.69 Neigh | 1.8133 | 1.8133 | 1.8133 | 0.0 | 6.05 Comm | 0.6254 | 0.6254 | 0.6254 | 0.0 | 2.09 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.018254 | 0.018254 | 0.018254 | 0.0 | 0.06 Other | | 1.532 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 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 = 194 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 : 516516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516516 -348.12779 -348.12779 17.069036 -107.90588 83.011955 76.101032 -348.12779 0 516600 -348.12788 -348.12788 -7.8988168 -4.7908169 -8.4192462 -10.486387 -348.12788 0 516700 -348.12788 -348.12788 -0.051840059 -1.0858125 -0.74795317 1.6782455 -348.12788 0 516800 -348.12788 -348.12788 -1.2893463 -0.67676187 -1.3480872 -1.8431897 -348.12788 0 516900 -348.12788 -348.12788 0.16679689 -0.32716976 0.86387316 -0.036312744 -348.12788 0 517000 -348.12788 -348.12788 0.034876702 0.074668078 0.043931323 -0.013969295 -348.12788 0 517100 -348.12788 -348.12788 0.082434242 0.095046278 0.10447839 0.04777806 -348.12788 0 517200 -348.12788 -348.12788 -0.075947123 -0.079669493 -0.094601897 -0.053569979 -348.12788 0 517300 -348.12788 -348.12788 0.022441153 0.020205007 0.0189495 0.028168953 -348.12788 0 517311 -348.12788 -348.12788 0.041266373 0.01473169 0.027047377 0.082020053 -348.12788 0 Loop time of 26.0759 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.127789813 -348.127877868 -348.127877868 Force two-norm initial, final = 0.195089 0.000107397 Force max component initial, final = 0.132061 0.000100379 Final line search alpha, max atom move = 1 0.000100379 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.401 | 24.401 | 24.401 | 0.0 | 93.58 Neigh | 0.23471 | 0.23471 | 0.23471 | 0.0 | 0.90 Comm | 0.53893 | 0.53893 | 0.53893 | 0.0 | 2.07 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.022148 | 0.022148 | 0.022148 | 0.0 | 0.08 Other | | 0.8791 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7806 ave 7806 max 7806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 517311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517311 -348.0772 -348.0772 83.268538 -218.83828 116.0335 352.61039 -348.0772 0 517400 -348.07802 -348.07802 5.7704659 9.5579817 6.6540574 1.0993585 -348.07802 0 517500 -348.07803 -348.07803 -3.6943907 -5.420809 0.26249246 -5.9248554 -348.07803 0 517600 -348.07804 -348.07804 -1.9853086 -2.1983575 0.25701322 -4.0145815 -348.07804 0 517700 -348.07804 -348.07804 0.038998789 0.022470534 0.091877498 0.0026483333 -348.07804 0 517800 -348.07804 -348.07804 0.0005667495 0.0058683333 0.0029115411 -0.0070796259 -348.07804 0 517900 -348.07804 -348.07804 0.0065136358 -0.0017494489 0.0075550843 0.013735272 -348.07804 0 518000 -348.07804 -348.07804 0.00074977083 -0.00057133288 0.0014831819 0.0013374635 -348.07804 0 518027 -348.07804 -348.07804 0.0017203179 0.0032234424 -0.014255038 0.01619255 -348.07804 0 Loop time of 23.7484 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.077200418 -348.078035281 -348.078035281 Force two-norm initial, final = 0.542828 2.70426e-05 Force max component initial, final = 0.431552 1.98162e-05 Final line search alpha, max atom move = 1 1.98162e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.53 | 21.53 | 21.53 | 0.0 | 90.66 Neigh | 0.62303 | 0.62303 | 0.62303 | 0.0 | 2.62 Comm | 0.46834 | 0.46834 | 0.46834 | 0.0 | 1.97 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015314 | 0.0015314 | 0.0015314 | 0.0 | 0.01 Other | | 1.125 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 518027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518027 -347.99478 -347.99478 135.90566 -309.38477 140.19329 576.90848 -347.99478 0 518100 -347.99684 -347.99684 22.278969 20.606238 13.617129 32.613538 -347.99684 0 518200 -347.99689 -347.99689 -1.5283671 -0.10736866 -2.7848147 -1.6929181 -347.99689 0 518300 -347.99689 -347.99689 -0.53834492 0.62419848 -2.856161 0.61692769 -347.99689 0 518400 -347.99689 -347.99689 0.25423306 0.080479792 0.16888276 0.51333662 -347.99689 0 518500 -347.99689 -347.99689 -0.20552176 -0.43331132 -0.13499667 -0.048257303 -347.99689 0 518600 -347.99689 -347.99689 -0.076330151 -0.15687191 -0.11227013 0.040151593 -347.99689 0 518700 -347.99689 -347.99689 -0.10192398 -0.13688488 -0.13015614 -0.038730932 -347.99689 0 518800 -347.99689 -347.99689 0.091871703 0.15847769 0.1411808 -0.024043381 -347.99689 0 518900 -347.99689 -347.99689 -0.0055169944 0.0095039942 0.0016422489 -0.027697226 -347.99689 0 519000 -347.99689 -347.99689 0.0026810738 0.0019360993 0.0034368745 0.0026702475 -347.99689 0 519029 -347.99689 -347.99689 0.0018470983 0.0012664349 -0.0013024553 0.0055773152 -347.99689 0 Loop time of 33.4228 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.994783322 -347.996892546 -347.996892546 Force two-norm initial, final = 0.845351 8.45011e-06 Force max component initial, final = 0.706127 6.82576e-06 Final line search alpha, max atom move = 1 6.82576e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.559 | 30.559 | 30.559 | 0.0 | 91.43 Neigh | 0.91369 | 0.91369 | 0.91369 | 0.0 | 2.73 Comm | 0.53369 | 0.53369 | 0.53369 | 0.0 | 1.60 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.002208 | 0.002208 | 0.002208 | 0.0 | 0.01 Other | | 1.414 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 519029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519029 -347.89135 -347.89135 171.50543 -373.83211 153.03917 735.30923 -347.89135 0 519100 -347.89462 -347.89462 -16.46741 -11.347524 -37.758796 -0.29590906 -347.89462 0 519200 -347.89466 -347.89466 -1.7533439 -4.7827788 -0.54566582 0.068412797 -347.89466 0 519300 -347.89466 -347.89466 -0.92253829 0.0053553015 -0.68130429 -2.0916659 -347.89466 0 519400 -347.89466 -347.89466 0.20573345 0.23680845 0.1866164 0.19377548 -347.89466 0 519500 -347.89466 -347.89466 0.15517635 -0.10672248 0.26679287 0.30545867 -347.89466 0 519600 -347.89466 -347.89466 0.015522175 0.01145959 0.012425072 0.022681861 -347.89466 0 519700 -347.89466 -347.89466 0.00028483933 0.0022909285 -0.0034692978 0.0020328873 -347.89466 0 519717 -347.89466 -347.89466 -0.0021373445 -0.0030628028 0.00046759113 -0.0038168219 -347.89466 0 Loop time of 23.1863 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 = -347.891353108 -347.894658547 -347.894658547 Force two-norm initial, final = 1.06013 6.89044e-06 Force max component initial, final = 0.900138 4.67177e-06 Final line search alpha, max atom move = 1 4.67177e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.902 | 20.902 | 20.902 | 0.0 | 90.15 Neigh | 0.95643 | 0.95643 | 0.95643 | 0.0 | 4.12 Comm | 0.36429 | 0.36429 | 0.36429 | 0.0 | 1.57 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.9615 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 519717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519717 -347.82114 -347.82114 122.95893 2.9824619 -149.62238 515.5167 -347.82114 0 519800 -347.82268 -347.82268 -0.96748965 -6.8196508 -6.7714507 10.688632 -347.82268 0 519900 -347.82272 -347.82272 -1.0809446 0.20797317 0.57117314 -4.02198 -347.82272 0 520000 -347.82272 -347.82272 0.24233874 0.39959215 0.31459983 0.012824241 -347.82272 0 520100 -347.82272 -347.82272 -0.042101146 0.13532579 0.027832492 -0.28946173 -347.82272 0 520200 -347.82272 -347.82272 -0.00056170095 -0.1655597 -0.15627958 0.32015418 -347.82272 0 520300 -347.82272 -347.82272 -0.095201418 -0.1211033 -0.11517186 -0.049329095 -347.82272 0 520400 -347.82272 -347.82272 0.014927573 -0.096700871 -0.10762181 0.2491054 -347.82272 0 520500 -347.82272 -347.82272 0.10313629 0.19537788 0.26953369 -0.15550271 -347.82272 0 520600 -347.82272 -347.82272 0.064276328 0.013594843 0.033133247 0.14610089 -347.82272 0 520700 -347.82272 -347.82272 0.068911857 0.043236342 0.024812331 0.1386869 -347.82272 0 520800 -347.82272 -347.82272 -0.0060011981 -0.0054212916 0.0016680853 -0.014250388 -347.82272 0 520900 -347.82272 -347.82272 0.022334749 0.030246797 0.03084731 0.0059101401 -347.82272 0 521000 -347.82272 -347.82272 0.025105886 0.034280557 0.036813224 0.0042238772 -347.82272 0 521100 -347.82272 -347.82272 0.010419485 0.014716262 0.014161819 0.002380374 -347.82272 0 521200 -347.82272 -347.82272 5.4099143e-05 -0.0018676715 0.0013700977 0.00065987129 -347.82272 0 521300 -347.82272 -347.82272 -3.4443853e-08 -1.0724128e-07 3.3363761e-08 -2.9454035e-08 -347.82272 0 521400 -347.82272 -347.82272 3.3605744e-09 8.3329415e-09 1.3740266e-09 3.7475526e-10 -347.82272 0 521411 -347.82272 -347.82272 4.6709366e-09 2.2180079e-08 7.1347856e-09 -1.5302055e-08 -347.82272 0 Loop time of 55.2932 on 1 procs for 1694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.821142782 -347.822720147 -347.822720147 Force two-norm initial, final = 0.682181 3.45312e-11 Force max component initial, final = 0.631193 2.71609e-11 Final line search alpha, max atom move = 1 2.71609e-11 Iterations, force evaluations = 1694 3388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.792 | 50.792 | 50.792 | 0.0 | 91.86 Neigh | 0.88366 | 0.88366 | 0.88366 | 0.0 | 1.60 Comm | 1.139 | 1.139 | 1.139 | 0.0 | 2.06 Output | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.00 Modify | 0.024012 | 0.024012 | 0.024012 | 0.0 | 0.04 Other | | 2.454 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 521411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521411 -347.69645 -347.69645 211.38039 -386.5259 119.94645 900.72063 -347.69645 0 521500 -347.70107 -347.70107 -2.2333311 -7.0442718 28.919408 -28.57513 -347.70107 0 521600 -347.70112 -347.70112 -5.6602617 -11.113196 -1.0404961 -4.8270931 -347.70112 0 521700 -347.70112 -347.70112 -0.62397965 -0.10275563 -0.47623872 -1.2929446 -347.70112 0 521800 -347.70112 -347.70112 0.11260697 0.32675827 0.20650317 -0.19544055 -347.70112 0 521820 -347.70112 -347.70112 -0.026575671 -0.0089404279 0.025144199 -0.095930783 -347.70112 0 Loop time of 14.157 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.696449376 -347.701124748 -347.701124748 Force two-norm initial, final = 1.24988 0.000129039 Force max component initial, final = 1.10299 0.000117457 Final line search alpha, max atom move = 1 0.000117457 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.501 | 12.501 | 12.501 | 0.0 | 88.30 Neigh | 0.8192 | 0.8192 | 0.8192 | 0.0 | 5.79 Comm | 0.2827 | 0.2827 | 0.2827 | 0.0 | 2.00 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.01 Other | | 0.5532 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 521820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521820 -347.57692 -347.57692 208.08214 -385.35224 116.35032 893.24836 -347.57692 0 521900 -347.58142 -347.58142 5.2905478 -21.327203 11.748861 25.449986 -347.58142 0 522000 -347.58144 -347.58144 -3.2562427 -3.4863655 -3.7164552 -2.5659073 -347.58144 0 522100 -347.58144 -347.58144 -0.108981 -0.47998709 0.54105854 -0.38801445 -347.58144 0 522200 -347.58144 -347.58144 0.5181975 0.39829416 0.46920369 0.68709466 -347.58144 0 522300 -347.58144 -347.58144 0.092416579 0.12615099 -0.13989748 0.29099623 -347.58144 0 522381 -347.58144 -347.58144 0.097650468 0.079000428 0.089639665 0.12431131 -347.58144 0 Loop time of 18.6489 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.576915736 -347.581441962 -347.581441962 Force two-norm initial, final = 1.24001 0.000213103 Force max component initial, final = 1.0941 0.000152244 Final line search alpha, max atom move = 1 0.000152244 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.952 | 16.952 | 16.952 | 0.0 | 90.90 Neigh | 0.49934 | 0.49934 | 0.49934 | 0.0 | 2.68 Comm | 0.33188 | 0.33188 | 0.33188 | 0.0 | 1.78 Output | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.11 Modify | 0.041999 | 0.041999 | 0.041999 | 0.0 | 0.23 Other | | 0.8029 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 522381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522381 -347.4672 -347.4672 192.2267 -358.8531 105.65548 829.87771 -347.4672 0 522400 -347.47054 -347.47054 31.165368 37.417639 44.553099 11.525366 -347.47054 0 522500 -347.47102 -347.47102 -0.29281955 -0.47393414 -0.24994113 -0.15458338 -347.47102 0 522600 -347.47105 -347.47105 0.53023361 0.1999403 0.87687468 0.51388586 -347.47105 0 522700 -347.47105 -347.47105 0.60840235 0.81133105 1.5241876 -0.51031158 -347.47105 0 522800 -347.47105 -347.47105 -0.0016607018 -0.22882717 0.027724597 0.19612047 -347.47105 0 522900 -347.47105 -347.47105 -0.05826884 -0.062846906 -0.031307557 -0.080652058 -347.47105 0 523000 -347.47105 -347.47105 -0.031672053 -0.0060576572 0.00021475491 -0.089173258 -347.47105 0 523100 -347.47105 -347.47105 0.10448738 0.091948281 0.09004593 0.13146793 -347.47105 0 523200 -347.47105 -347.47105 0.019723791 0.0070203619 0.0072499362 0.044901074 -347.47105 0 523300 -347.47105 -347.47105 0.018508704 0.007461718 0.0077590301 0.040305363 -347.47105 0 523334 -347.47105 -347.47105 -0.021594792 -0.012813899 -0.012982333 -0.038988144 -347.47105 0 Loop time of 31.7818 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.467197796 -347.471046431 -347.471046431 Force two-norm initial, final = 1.15193 5.28621e-05 Force max component initial, final = 1.01672 4.77608e-05 Final line search alpha, max atom move = 1 4.77608e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.999 | 28.999 | 28.999 | 0.0 | 91.24 Neigh | 0.71621 | 0.71621 | 0.71621 | 0.0 | 2.25 Comm | 0.65874 | 0.65874 | 0.65874 | 0.0 | 2.07 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.018476 | 0.018476 | 0.018476 | 0.0 | 0.06 Other | | 1.389 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523334 -347.37254 -347.37254 168.43548 -310.36153 91.02057 724.6474 -347.37254 0 523400 -347.37536 -347.37536 -20.873947 -38.305144 -10.666499 -13.6502 -347.37536 0 523500 -347.37543 -347.37543 -3.4428029 -10.509172 1.9259974 -1.7452336 -347.37543 0 523600 -347.37543 -347.37543 0.31520559 -1.217905 0.76753509 1.3959867 -347.37543 0 523700 -347.37543 -347.37543 -0.08189444 -0.13784339 -0.026549411 -0.081290516 -347.37543 0 523800 -347.37543 -347.37543 0.23378208 0.21890921 0.27396821 0.20846882 -347.37543 0 523900 -347.37543 -347.37543 0.11526159 0.092238437 0.0058792435 0.24766709 -347.37543 0 524000 -347.37543 -347.37543 -0.072115355 -0.052698869 -0.067867332 -0.095779864 -347.37543 0 524100 -347.37543 -347.37543 -0.093451904 -0.052846298 -0.14365354 -0.083855879 -347.37543 0 524179 -347.37543 -347.37543 -0.031228545 -0.017964888 -0.011457425 -0.064263322 -347.37543 0 Loop time of 28.3482 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.372535285 -347.375430362 -347.375430362 Force two-norm initial, final = 1.00401 8.31243e-05 Force max component initial, final = 0.887997 7.87427e-05 Final line search alpha, max atom move = 1 7.87427e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.662 | 25.662 | 25.662 | 0.0 | 90.52 Neigh | 0.82587 | 0.82587 | 0.82587 | 0.0 | 2.91 Comm | 0.5849 | 0.5849 | 0.5849 | 0.0 | 2.06 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.08 Other | | 1.253 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 524179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524179 -347.29658 -347.29658 136.9018 -248.93461 73.668149 585.97187 -347.29658 0 524200 -347.2983 -347.2983 44.805501 25.547414 81.977638 26.89145 -347.2983 0 524300 -347.29845 -347.29845 1.4366325 -1.5394822 3.9319316 1.9174479 -347.29845 0 524400 -347.29846 -347.29846 -0.82329207 -2.2324018 -0.18234968 -0.05512469 -347.29846 0 524500 -347.29846 -347.29846 -1.5731478 -2.4836224 -1.1749697 -1.0608513 -347.29846 0 524600 -347.29846 -347.29846 0.052920039 0.18470809 -0.13738207 0.11143409 -347.29846 0 524700 -347.29846 -347.29846 -0.18669167 -0.17474597 -0.1930308 -0.19229826 -347.29846 0 524800 -347.29846 -347.29846 -0.12519323 -0.09428609 -0.18351253 -0.097781055 -347.29846 0 524900 -347.29846 -347.29846 0.10666303 0.11886164 -0.03666299 0.23779044 -347.29846 0 524954 -347.29846 -347.29846 0.01815115 0.077894687 0.031801189 -0.055242427 -347.29846 0 Loop time of 25.8317 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.296578442 -347.298460631 -347.298460631 Force two-norm initial, final = 0.810819 0.000127001 Force max component initial, final = 0.718206 9.55014e-05 Final line search alpha, max atom move = 1 9.55014e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.587 | 23.587 | 23.587 | 0.0 | 91.31 Neigh | 0.71274 | 0.71274 | 0.71274 | 0.0 | 2.76 Comm | 0.45832 | 0.45832 | 0.45832 | 0.0 | 1.77 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 1.072 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 524954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524954 -347.24176 -347.24176 99.394126 -178.88353 52.439573 424.62634 -347.24176 0 525000 -347.24273 -347.24273 -2.2374684 0.11903402 -3.3972393 -3.4341999 -347.24273 0 525100 -347.24275 -347.24275 -0.12952031 -0.3481511 -0.79474817 0.75433834 -347.24275 0 525200 -347.24275 -347.24275 -0.26460097 -0.47567295 -0.94921591 0.63108594 -347.24275 0 525300 -347.24275 -347.24275 0.43776717 0.57834162 0.38555228 0.34940762 -347.24275 0 525400 -347.24275 -347.24275 -0.20286281 -0.17609694 -0.11746954 -0.31502194 -347.24275 0 525500 -347.24275 -347.24275 0.14209812 0.046350678 0.10495321 0.27499046 -347.24275 0 525600 -347.24275 -347.24275 -0.12692412 -0.12013558 -0.11635429 -0.14428249 -347.24275 0 525700 -347.24275 -347.24275 -0.011161196 0.0026805899 0.0051887834 -0.041352963 -347.24275 0 525800 -347.24275 -347.24275 0.0013947874 -0.0040435763 -0.0013184735 0.0095464121 -347.24275 0 525900 -347.24275 -347.24275 8.8310097e-05 0.00056661957 0.0059683715 -0.0062700607 -347.24275 0 526000 -347.24275 -347.24275 -0.00058190806 -0.00019607842 -0.00022969122 -0.0013199545 -347.24275 0 526100 -347.24275 -347.24275 -7.195849e-05 -9.8987071e-05 -0.00012154911 4.6607087e-06 -347.24275 0 526200 -347.24275 -347.24275 -6.2258147e-06 -6.003151e-06 -1.7824047e-05 5.1497541e-06 -347.24275 0 526300 -347.24275 -347.24275 -2.6544876e-08 -2.2652705e-08 -2.6417513e-08 -3.0564409e-08 -347.24275 0 526336 -347.24275 -347.24275 2.8754368e-08 1.5670397e-08 2.8430853e-08 4.2161854e-08 -347.24275 0 Loop time of 45.1955 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.241762682 -347.242754977 -347.242754977 Force two-norm initial, final = 0.586787 6.54293e-11 Force max component initial, final = 0.520538 5.16828e-11 Final line search alpha, max atom move = 1 5.16828e-11 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.296 | 42.296 | 42.296 | 0.0 | 93.58 Neigh | 0.48764 | 0.48764 | 0.48764 | 0.0 | 1.08 Comm | 0.56551 | 0.56551 | 0.56551 | 0.0 | 1.25 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.023618 | 0.023618 | 0.023618 | 0.0 | 0.05 Other | | 1.822 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 526336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526336 -347.20958 -347.20958 57.843051 -105.92036 29.902899 249.54662 -347.20958 0 526400 -347.20993 -347.20993 -1.1721949 2.1114599 -3.1833624 -2.4446824 -347.20993 0 526500 -347.20993 -347.20993 -0.3966933 -1.4474261 0.42012289 -0.16277663 -347.20993 0 526600 -347.20993 -347.20993 0.1134092 1.518844 -0.54847541 -0.63014102 -347.20993 0 526700 -347.20993 -347.20993 -0.14634346 -0.13659419 -0.38117177 0.078735587 -347.20993 0 526800 -347.20993 -347.20993 0.0019211123 0.040991048 -0.019722717 -0.015504995 -347.20993 0 526900 -347.20993 -347.20993 0.0020424678 0.015789964 0.020526047 -0.030188607 -347.20993 0 526913 -347.20993 -347.20993 0.0010907447 -0.0023801083 -0.010598551 0.016250893 -347.20993 0 Loop time of 19.0685 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.209576765 -347.209929655 -347.209929655 Force two-norm initial, final = 0.345375 2.66085e-05 Force max component initial, final = 0.305951 1.99235e-05 Final line search alpha, max atom move = 1 1.99235e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.66 | 17.66 | 17.66 | 0.0 | 92.61 Neigh | 0.33236 | 0.33236 | 0.33236 | 0.0 | 1.74 Comm | 0.17242 | 0.17242 | 0.17242 | 0.0 | 0.90 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0013096 | 0.0013096 | 0.0013096 | 0.0 | 0.01 Other | | 0.9025 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 526913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526913 -347.20079 -347.20079 16.040645 -29.859065 8.5022715 69.478729 -347.20079 0 527000 -347.20083 -347.20083 -0.51709271 2.6182781 -4.2263473 0.056791029 -347.20083 0 527100 -347.20083 -347.20083 0.5049333 0.94469697 0.34368281 0.22642012 -347.20083 0 527200 -347.20083 -347.20083 -0.41309295 -0.38011868 -0.95393433 0.094774156 -347.20083 0 527300 -347.20083 -347.20083 0.021698706 0.08955888 -0.066463841 0.042001079 -347.20083 0 527400 -347.20083 -347.20083 0.16166039 0.2154426 0.1724235 0.097115065 -347.20083 0 527500 -347.20083 -347.20083 0.088756384 0.14678968 0.14917201 -0.02969254 -347.20083 0 527600 -347.20083 -347.20083 0.057502543 0.08624587 0.082547783 0.003713977 -347.20083 0 527700 -347.20083 -347.20083 -0.032002456 -0.045280713 -0.044646571 -0.0060800833 -347.20083 0 527800 -347.20083 -347.20083 -0.041247728 -0.067019024 -0.06510953 0.0083853702 -347.20083 0 527900 -347.20083 -347.20083 -0.019980095 -0.036272683 -0.035370784 0.011703183 -347.20083 0 528000 -347.20083 -347.20083 0.003124268 0.019480527 -0.013627416 0.003519693 -347.20083 0 528085 -347.20083 -347.20083 2.7052586e-08 -2.2246151e-06 2.0512102e-06 2.5456259e-07 -347.20083 0 Loop time of 38.1118 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.20079087 -347.200831194 -347.200831194 Force two-norm initial, final = 0.0977542 4.45728e-09 Force max component initial, final = 0.085189 2.72773e-09 Final line search alpha, max atom move = 1 2.72773e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.42 | 35.42 | 35.42 | 0.0 | 92.94 Neigh | 0.23625 | 0.23625 | 0.23625 | 0.0 | 0.62 Comm | 0.71937 | 0.71937 | 0.71937 | 0.0 | 1.89 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.022849 | 0.022849 | 0.022849 | 0.0 | 0.06 Other | | 1.713 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 528085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528085 -347.21562 -347.21562 -25.020256 48.17446 -12.834983 -110.40024 -347.21562 0 528100 -347.21569 -347.21569 -2.2248762 1.3288821 -4.1189342 -3.8845766 -347.21569 0 528200 -347.2157 -347.2157 -0.19293451 0.010139213 0.1250322 -0.71397493 -347.2157 0 528300 -347.2157 -347.2157 -0.1705046 -0.35164821 -0.41031715 0.25045158 -347.2157 0 528400 -347.2157 -347.2157 0.26009281 0.56801405 0.34875977 -0.13649539 -347.2157 0 528500 -347.2157 -347.2157 0.15207722 0.14662375 0.31237132 -0.0027634199 -347.2157 0 528600 -347.2157 -347.2157 0.023788437 -0.047886931 0.0084303434 0.1108219 -347.2157 0 528700 -347.2157 -347.2157 -0.086537983 -0.10163235 -0.13184948 -0.026132118 -347.2157 0 528800 -347.2157 -347.2157 0.0067179907 0.0013833303 -0.00087224461 0.019642886 -347.2157 0 528900 -347.2157 -347.2157 -0.0065548675 -0.014243233 -0.010538769 0.0051173998 -347.2157 0 528978 -347.2157 -347.2157 -0.00060962023 -0.00072693324 -0.0004572938 -0.00064463365 -347.2157 0 Loop time of 29.029 on 1 procs for 893 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.215620082 -347.215701684 -347.215701684 Force two-norm initial, final = 0.154126 2.39883e-06 Force max component initial, final = 0.135366 8.91273e-07 Final line search alpha, max atom move = 1 8.91273e-07 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.83 | 26.83 | 26.83 | 0.0 | 92.43 Neigh | 0.31572 | 0.31572 | 0.31572 | 0.0 | 1.09 Comm | 0.49918 | 0.49918 | 0.49918 | 0.0 | 1.72 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.381 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7886 ave 7886 max 7886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 27 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 : 528978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528978 -347.25368 -347.25368 -66.479714 120.11725 -33.792448 -285.76395 -347.25368 0 529000 -347.25408 -347.25408 36.964494 7.5053701 28.585465 74.802647 -347.25408 0 529100 -347.25414 -347.25414 -2.7782134 -3.5787635 -3.8253364 -0.93054032 -347.25414 0 529200 -347.25415 -347.25415 0.80948811 0.71701278 0.94956193 0.76188962 -347.25415 0 529300 -347.25415 -347.25415 -0.31275976 0.32609271 -0.53818029 -0.7261917 -347.25415 0 529400 -347.25415 -347.25415 0.18914746 0.24105746 0.13422643 0.1921585 -347.25415 0 529500 -347.25415 -347.25415 -0.15383463 -0.13495569 -0.22698151 -0.099566678 -347.25415 0 529588 -347.25415 -347.25415 -0.0429084 -0.067578581 -0.060435529 -0.00071108863 -347.25415 0 Loop time of 20.5489 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.253675974 -347.254145582 -347.254145582 Force two-norm initial, final = 0.394696 0.000112136 Force max component initial, final = 0.350375 8.2846e-05 Final line search alpha, max atom move = 1 8.2846e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.865 | 18.865 | 18.865 | 0.0 | 91.81 Neigh | 0.67086 | 0.67086 | 0.67086 | 0.0 | 3.26 Comm | 0.30972 | 0.30972 | 0.30972 | 0.0 | 1.51 Output | 0.016547 | 0.016547 | 0.016547 | 0.0 | 0.08 Modify | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.11 Other | | 0.6647 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529588 -347.314 -347.314 -102.90584 192.03014 -53.089862 -447.6578 -347.314 0 529600 -347.31494 -347.31494 -4.2337807 -26.769902 11.797564 2.2709955 -347.31494 0 529700 -347.31515 -347.31515 2.1764222 10.147454 -3.9974742 0.37928659 -347.31515 0 529800 -347.31515 -347.31515 1.0679012 0.82344177 1.0221328 1.3581292 -347.31515 0 529900 -347.31515 -347.31515 0.008682754 0.29947744 0.15583944 -0.42926862 -347.31515 0 530000 -347.31515 -347.31515 0.089760926 0.25187857 0.21903714 -0.20163294 -347.31515 0 530100 -347.31515 -347.31515 -0.042613322 -0.20839361 -0.036452838 0.11700648 -347.31515 0 530200 -347.31515 -347.31515 0.0067235622 -0.071276673 -0.0039457246 0.095393084 -347.31515 0 530205 -347.31515 -347.31515 -0.05482688 -0.060125311 -0.042440883 -0.061914444 -347.31515 0 Loop time of 20.5696 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.314002315 -347.315153656 -347.315153656 Force two-norm initial, final = 0.619884 0.00011991 Force max component initial, final = 0.548826 7.59106e-05 Final line search alpha, max atom move = 1 7.59106e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 91.08 Neigh | 0.6902 | 0.6902 | 0.6902 | 0.0 | 3.36 Comm | 0.21465 | 0.21465 | 0.21465 | 0.0 | 1.04 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.01 Other | | 0.9274 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 530205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530205 -347.39484 -347.39484 -137.83258 253.27109 -72.499143 -594.26968 -347.39484 0 530300 -347.39686 -347.39686 6.6166173 -8.7718914 13.025445 15.596298 -347.39686 0 530400 -347.39689 -347.39689 1.4866685 -0.49783762 2.1808479 2.7769953 -347.39689 0 530500 -347.39689 -347.39689 -0.31744257 0.98702053 -0.52795301 -1.4113952 -347.39689 0 530600 -347.39689 -347.39689 -0.9960936 -0.91960869 -0.67816183 -1.3905103 -347.39689 0 530700 -347.39689 -347.39689 -0.031155595 -0.013840512 0.024164661 -0.10379093 -347.39689 0 530800 -347.39689 -347.39689 -0.037967878 -0.0078228565 -0.0056685024 -0.10041227 -347.39689 0 530900 -347.39689 -347.39689 -0.036366651 -0.021957657 -0.023343543 -0.063798755 -347.39689 0 531000 -347.39689 -347.39689 -0.03426503 -0.023466322 -0.023837445 -0.055491323 -347.39689 0 531011 -347.39689 -347.39689 -0.016505374 -0.034121658 -0.033542539 0.018148075 -347.39689 0 Loop time of 27.7052 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.394844101 -347.396888623 -347.396888623 Force two-norm initial, final = 0.822247 6.28759e-05 Force max component initial, final = 0.728475 4.18141e-05 Final line search alpha, max atom move = 1 4.18141e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.725 | 24.725 | 24.725 | 0.0 | 89.24 Neigh | 1.5174 | 1.5174 | 1.5174 | 0.0 | 5.48 Comm | 0.51439 | 0.51439 | 0.51439 | 0.0 | 1.86 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0017548 | 0.0017548 | 0.0017548 | 0.0 | 0.01 Other | | 0.9458 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 531011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531011 -347.49345 -347.49345 -166.99949 304.69261 -90.138594 -715.55249 -347.49345 0 531100 -347.49638 -347.49638 15.546693 25.739696 -7.2895622 28.189945 -347.49638 0 531200 -347.49646 -347.49646 0.20789003 -2.2182658 1.1530618 1.6888741 -347.49646 0 531300 -347.49646 -347.49646 -0.13561283 0.095204266 0.085838623 -0.58788139 -347.49646 0 531400 -347.49646 -347.49646 0.2634093 2.0685681 0.10011399 -1.3784541 -347.49646 0 531500 -347.49646 -347.49646 -0.20136428 0.0016775417 -0.21710962 -0.38866077 -347.49646 0 531600 -347.49646 -347.49646 0.0031388612 0.025231327 0.058374789 -0.074189533 -347.49646 0 531700 -347.49646 -347.49646 0.055622349 0.078377522 0.080767456 0.0077220692 -347.49646 0 531800 -347.49646 -347.49646 -0.028481967 -0.084697673 -0.078764863 0.078016635 -347.49646 0 531900 -347.49646 -347.49646 -0.011848507 -0.021033824 -0.021244843 0.0067331461 -347.49646 0 531920 -347.49646 -347.49646 -0.0074838846 -0.015050318 -0.014981763 0.0075804278 -347.49646 0 Loop time of 30.7305 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.493450974 -347.496464392 -347.496464392 Force two-norm initial, final = 0.990345 2.7855e-05 Force max component initial, final = 0.876991 1.84387e-05 Final line search alpha, max atom move = 1 1.84387e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.819 | 27.819 | 27.819 | 0.0 | 90.53 Neigh | 1.2185 | 1.2185 | 1.2185 | 0.0 | 3.97 Comm | 0.60157 | 0.60157 | 0.60157 | 0.0 | 1.96 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0019205 | 0.0019205 | 0.0019205 | 0.0 | 0.01 Other | | 1.089 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531920 -347.60579 -347.60579 -185.7497 342.94102 -101.43554 -798.75457 -347.60579 0 532000 -347.60954 -347.60954 43.886163 85.940137 42.710854 3.0074972 -347.60954 0 532100 -347.60965 -347.60965 3.9917937 5.4625502 1.2594888 5.253342 -347.60965 0 532200 -347.60965 -347.60965 -1.7572562 -2.45529 2.2803699 -5.0968484 -347.60965 0 532300 -347.60965 -347.60965 -0.26922604 0.64142924 -0.14732358 -1.3017838 -347.60965 0 532400 -347.60965 -347.60965 0.14795753 0.18933428 0.18110911 0.073429194 -347.60965 0 532500 -347.60965 -347.60965 0.033186231 -0.054258758 -0.045854129 0.19967158 -347.60965 0 532549 -347.60965 -347.60965 -0.11120404 -0.1325585 -0.1314518 -0.069601808 -347.60965 0 Loop time of 21.5736 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.605785271 -347.609648868 -347.609648868 Force two-norm initial, final = 1.1074 0.000245735 Force max component initial, final = 0.978758 0.000162359 Final line search alpha, max atom move = 1 0.000162359 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.295 | 19.295 | 19.295 | 0.0 | 89.44 Neigh | 1.1211 | 1.1211 | 1.1211 | 0.0 | 5.20 Comm | 0.27011 | 0.27011 | 0.27011 | 0.0 | 1.25 Output | 0.016563 | 0.016563 | 0.016563 | 0.0 | 0.08 Modify | 0.0014079 | 0.0014079 | 0.0014079 | 0.0 | 0.01 Other | | 0.8696 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 112 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 : 532549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532549 -347.72616 -347.72616 -197.77202 361.16714 -109.90228 -844.58093 -347.72616 0 532600 -347.73031 -347.73031 -6.4202292 -30.227791 -40.155305 51.122409 -347.73031 0 532700 -347.73054 -347.73054 -0.31882829 2.1117229 -1.3764 -1.6918078 -347.73054 0 532800 -347.73055 -347.73055 -0.73940552 -3.2660317 0.85164535 0.19616974 -347.73055 0 532900 -347.73055 -347.73055 -0.10963944 0.047275089 -0.073645645 -0.30254777 -347.73055 0 533000 -347.73055 -347.73055 -0.14692912 -0.33516665 -0.52860522 0.4229845 -347.73055 0 533100 -347.73055 -347.73055 0.028708193 0.09385271 -0.097478249 0.089750119 -347.73055 0 533200 -347.73055 -347.73055 0.051274439 0.057639893 0.081409886 0.014773538 -347.73055 0 533300 -347.73055 -347.73055 0.019780131 0.00078619362 0.013359083 0.045195116 -347.73055 0 533400 -347.73055 -347.73055 0.0052184591 0.0027000223 0.008335249 0.0046201061 -347.73055 0 533500 -347.73055 -347.73055 3.1824344e-06 8.2448708e-05 -6.277066e-05 -1.0130745e-05 -347.73055 0 533600 -347.73055 -347.73055 4.4007016e-08 -1.5756605e-07 2.1431528e-07 7.5271823e-08 -347.73055 0 533608 -347.73055 -347.73055 1.3824902e-07 1.8735664e-07 1.5709789e-07 7.0292524e-08 -347.73055 0 Loop time of 35.4417 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 = -347.726157193 -347.730551731 -347.730551731 Force two-norm initial, final = 1.17069 3.1572e-10 Force max component initial, final = 1.03468 2.29414e-10 Final line search alpha, max atom move = 1 2.29414e-10 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.398 | 32.398 | 32.398 | 0.0 | 91.41 Neigh | 1.1524 | 1.1524 | 1.1524 | 0.0 | 3.25 Comm | 0.36112 | 0.36112 | 0.36112 | 0.0 | 1.02 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.038996 | 0.038996 | 0.038996 | 0.0 | 0.11 Other | | 1.491 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 533608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533608 -347.84693 -347.84693 -193.61107 359.64418 -110.46614 -830.01125 -347.84693 0 533700 -347.85126 -347.85126 -2.3071825 39.702239 6.2853221 -52.909109 -347.85126 0 533800 -347.8513 -347.8513 4.0578047 4.4535604 4.6617298 3.0581238 -347.8513 0 533900 -347.8513 -347.8513 -0.52425597 -0.26147693 -1.4620983 0.15080728 -347.8513 0 534000 -347.8513 -347.8513 0.33713993 0.17854244 0.57953453 0.25334282 -347.8513 0 534100 -347.8513 -347.8513 0.1249913 0.11552504 -0.17960914 0.43905799 -347.8513 0 534200 -347.8513 -347.8513 -0.073191648 -0.030974277 0.078039654 -0.26664032 -347.8513 0 534300 -347.8513 -347.8513 0.0038554166 0.058439503 0.075666155 -0.12253941 -347.8513 0 534400 -347.8513 -347.8513 -0.0022782958 -0.058813466 0.059854266 -0.0078756874 -347.8513 0 534500 -347.8513 -347.8513 0.003579413 0.062664169 -0.019148094 -0.032777836 -347.8513 0 534600 -347.8513 -347.8513 0.001678929 0.040391372 0.0068883682 -0.042242953 -347.8513 0 534682 -347.8513 -347.8513 0.0028795921 0.00025590921 -0.0017106084 0.010093476 -347.8513 0 Loop time of 35.8494 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.8469327 -347.851303379 -347.851303379 Force two-norm initial, final = 1.15367 1.4014e-05 Force max component initial, final = 1.01658 1.23641e-05 Final line search alpha, max atom move = 1 1.23641e-05 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.886 | 32.886 | 32.886 | 0.0 | 91.73 Neigh | 1.0232 | 1.0232 | 1.0232 | 0.0 | 2.85 Comm | 0.46044 | 0.46044 | 0.46044 | 0.0 | 1.28 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.06 Modify | 0.0023749 | 0.0023749 | 0.0023749 | 0.0 | 0.01 Other | | 1.456 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 534682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534682 -347.95855 -347.95855 -178.94755 328.31925 -104.37979 -760.7821 -347.95855 0 534700 -347.96166 -347.96166 -12.99523 -13.787387 -49.241037 24.042735 -347.96166 0 534800 -347.96226 -347.96226 -1.2448346 0.12619047 -0.56930808 -3.2913862 -347.96226 0 534900 -347.96226 -347.96226 -1.3825964 -3.5435693 -1.8872846 1.2830648 -347.96226 0 535000 -347.96226 -347.96226 -0.86333683 -1.3990342 -1.2068767 0.01590045 -347.96226 0 535100 -347.96226 -347.96226 0.2208956 -0.038950672 0.75537994 -0.053742456 -347.96226 0 535200 -347.96226 -347.96226 -0.050772759 0.26185825 -0.18453074 -0.22964578 -347.96226 0 535300 -347.96226 -347.96226 0.16673523 0.36191245 0.1681644 -0.029871157 -347.96226 0 535400 -347.96226 -347.96226 0.028857654 0.037272235 0.087001978 -0.03770125 -347.96226 0 535500 -347.96227 -347.96227 0.037132949 0.0013284426 0.0030335611 0.10703684 -347.96227 0 535600 -347.96227 -347.96227 0.059065824 0.015725391 0.0080807123 0.15339137 -347.96227 0 535700 -347.96227 -347.96227 0.020667434 0.00098361769 0.00019421641 0.060824468 -347.96227 0 535749 -347.96227 -347.96227 0.020424189 0.023234438 0.0070456985 0.030992431 -347.96227 0 Loop time of 35.3455 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.958551506 -347.962265002 -347.962265002 Force two-norm initial, final = 1.05725 4.91041e-05 Force max component initial, final = 0.931577 3.79557e-05 Final line search alpha, max atom move = 1 3.79557e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.509 | 32.509 | 32.509 | 0.0 | 91.97 Neigh | 0.64209 | 0.64209 | 0.64209 | 0.0 | 1.82 Comm | 0.60969 | 0.60969 | 0.60969 | 0.0 | 1.72 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.043128 | 0.043128 | 0.043128 | 0.0 | 0.12 Other | | 1.542 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 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 : 535749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535749 -348.05018 -348.05018 -145.27033 270.16322 -89.167914 -616.80629 -348.05018 0 535800 -348.05254 -348.05254 6.9729901 40.764933 -31.746665 11.900702 -348.05254 0 535900 -348.05267 -348.05267 9.9109998 14.709873 1.7359558 13.28717 -348.05267 0 536000 -348.05268 -348.05268 -0.30915918 -0.28903971 0.16785913 -0.80629697 -348.05268 0 536100 -348.05268 -348.05268 -0.039161331 -0.017407873 -0.079231643 -0.020844477 -348.05268 0 536200 -348.05268 -348.05268 -0.023143043 -0.053420694 0.017597425 -0.03360586 -348.05268 0 536300 -348.05268 -348.05268 0.0017057082 0.0018321899 0.0016602376 0.0016246972 -348.05268 0 536400 -348.05268 -348.05268 -0.0009895936 -0.0034416465 -0.0019128751 0.0023857408 -348.05268 0 536500 -348.05268 -348.05268 -3.1969027e-05 2.7833487e-06 4.3511405e-06 -0.00010304157 -348.05268 0 536600 -348.05268 -348.05268 -4.3682653e-08 -5.8354097e-08 -4.8100676e-08 -2.4593185e-08 -348.05268 0 536609 -348.05268 -348.05268 3.7868587e-08 1.6121821e-07 5.2914088e-08 -1.0052653e-07 -348.05268 0 Loop time of 28.5568 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.050184922 -348.052678837 -348.052678837 Force two-norm initial, final = 0.860143 2.45784e-10 Force max component initial, final = 0.755119 1.97292e-10 Final line search alpha, max atom move = 1 1.97292e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.998 | 25.998 | 25.998 | 0.0 | 91.04 Neigh | 0.87573 | 0.87573 | 0.87573 | 0.0 | 3.07 Comm | 0.40531 | 0.40531 | 0.40531 | 0.0 | 1.42 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0018747 | 0.0018747 | 0.0018747 | 0.0 | 0.01 Other | | 1.275 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536609 -348.11114 -348.11114 -95.785155 183.92199 -64.956779 -406.32068 -348.11114 0 536700 -348.11223 -348.11223 -8.4378384 -3.9244051 -13.964835 -7.4242748 -348.11223 0 536800 -348.11225 -348.11225 -2.1198467 -2.1636039 -4.2517694 0.055833106 -348.11225 0 536900 -348.11226 -348.11226 0.860885 1.9360674 3.3047539 -2.6581663 -348.11226 0 537000 -348.11226 -348.11226 1.6853391 1.0856591 2.630563 1.3397953 -348.11226 0 537100 -348.11226 -348.11226 0.039091384 -0.10834226 0.17819885 0.047417557 -348.11226 0 537200 -348.11226 -348.11226 -0.13015659 -0.051626291 -0.23391294 -0.10493055 -348.11226 0 537300 -348.11226 -348.11226 0.060732352 0.087931472 0.096023372 -0.0017577873 -348.11226 0 537400 -348.11226 -348.11226 0.001371374 0.0010961362 0.0012085837 0.0018094021 -348.11226 0 537500 -348.11226 -348.11226 6.1070278e-05 3.7854019e-05 2.7636563e-05 0.00011772025 -348.11226 0 537600 -348.11226 -348.11226 1.9149257e-05 2.7401434e-05 2.5966797e-05 4.0795388e-06 -348.11226 0 537700 -348.11226 -348.11226 5.1859272e-08 2.847416e-07 -2.173882e-07 8.8224419e-08 -348.11226 0 537800 -348.11226 -348.11226 -3.9174579e-09 7.1796622e-09 -7.1697613e-09 -1.1762275e-08 -348.11226 0 537900 -348.11226 -348.11226 -3.0101265e-09 -6.9977451e-09 9.3834503e-09 -1.1416085e-08 -348.11226 0 537941 -348.11226 -348.11226 1.1143892e-09 4.9244473e-10 -1.7166524e-09 4.5673753e-09 -348.11226 0 Loop time of 43.8883 on 1 procs for 1332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.111137474 -348.112255748 -348.112255748 Force two-norm initial, final = 0.571044 6.82448e-12 Force max component initial, final = 0.497353 5.59114e-12 Final line search alpha, max atom move = 1 5.59114e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.84 | 40.84 | 40.84 | 0.0 | 93.06 Neigh | 0.65443 | 0.65443 | 0.65443 | 0.0 | 1.49 Comm | 0.80933 | 0.80933 | 0.80933 | 0.0 | 1.84 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 0.01 Other | | 1.581 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 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 : 537941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537941 -348.13309 -348.13309 -33.509644 74.905798 -32.457502 -142.97723 -348.13309 0 538000 -348.13326 -348.13326 -2.193229 -6.9660625 1.0009262 -0.6145506 -348.13326 0 538100 -348.13327 -348.13327 0.15076645 1.95028 -1.1669452 -0.33103547 -348.13327 0 538200 -348.13327 -348.13327 1.5025179 1.2741436 3.2048747 0.028535345 -348.13327 0 538300 -348.13327 -348.13327 0.086435726 0.12229476 0.03552144 0.10149097 -348.13327 0 538400 -348.13327 -348.13327 -0.049187488 -0.040305375 -0.023262027 -0.083995062 -348.13327 0 538500 -348.13327 -348.13327 -0.023030907 0.002631552 0.0063004906 -0.078024763 -348.13327 0 538600 -348.13327 -348.13327 0.03101661 0.031949469 0.032049704 0.029050656 -348.13327 0 538700 -348.13327 -348.13327 -0.0091427745 -0.0043972991 -0.0041333125 -0.018897712 -348.13327 0 538707 -348.13327 -348.13327 0.0016614568 -0.025238242 0.0090944471 0.021128165 -348.13327 0 Loop time of 25.252 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.133093573 -348.133271951 -348.133271951 Force two-norm initial, final = 0.21003 4.44916e-05 Force max component initial, final = 0.174992 3.08862e-05 Final line search alpha, max atom move = 1 3.08862e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 93.09 Neigh | 0.3009 | 0.3009 | 0.3009 | 0.0 | 1.19 Comm | 0.40032 | 0.40032 | 0.40032 | 0.0 | 1.59 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 1.042 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 538707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538707 -348.11252 -348.11252 33.119046 -44.245646 2.795453 140.80733 -348.11252 0 538800 -348.11269 -348.11269 2.3915749 1.8365536 -0.021882494 5.3600535 -348.11269 0 538900 -348.11269 -348.11269 0.96545449 0.4717327 3.553051 -1.1284202 -348.11269 0 539000 -348.11269 -348.11269 -0.057529924 -0.48741905 -0.11949157 0.43432085 -348.11269 0 539100 -348.11269 -348.11269 0.13010086 0.15700313 0.14717903 0.086120425 -348.11269 0 539200 -348.11269 -348.11269 -0.016802901 -0.07771477 -0.061394743 0.08870081 -348.11269 0 539300 -348.11269 -348.11269 -0.032491501 -0.0052789647 0.013632707 -0.10582825 -348.11269 0 539400 -348.11269 -348.11269 -0.036580326 -0.0063406592 -0.0062821289 -0.09711819 -348.11269 0 539500 -348.11269 -348.11269 -3.9259898e-05 -0.00059189177 0.00039577701 7.8335068e-05 -348.11269 0 539600 -348.11269 -348.11269 0.00028134328 -0.0048940368 -0.0047226157 0.010460682 -348.11269 0 539700 -348.11269 -348.11269 -5.2847433e-05 -6.8454624e-05 -0.00044123127 0.0003511436 -348.11269 0 539800 -348.11269 -348.11269 5.1245579e-07 3.3183687e-05 -7.9117142e-05 4.7470823e-05 -348.11269 0 539812 -348.11269 -348.11269 -5.6437775e-06 4.2455704e-05 2.2696392e-05 -8.2083429e-05 -348.11269 0 Loop time of 36.0009 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.112520003 -348.112689779 -348.112689779 Force two-norm initial, final = 0.190055 1.16811e-07 Force max component initial, final = 0.17233 1.00456e-07 Final line search alpha, max atom move = 1 1.00456e-07 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.766 | 33.766 | 33.766 | 0.0 | 93.79 Neigh | 0.16384 | 0.16384 | 0.16384 | 0.0 | 0.46 Comm | 0.48231 | 0.48231 | 0.48231 | 0.0 | 1.34 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.02284 | 0.02284 | 0.02284 | 0.0 | 0.06 Other | | 1.566 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 539812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539812 -348.05182 -348.05182 99.042194 -160.87268 38.402149 419.59711 -348.05182 0 539900 -348.05296 -348.05296 -3.8534192 -4.6427502 -1.5864887 -5.3310188 -348.05296 0 540000 -348.05296 -348.05296 -0.34554199 -0.70743629 -0.61350744 0.28431777 -348.05296 0 540100 -348.05296 -348.05296 -0.50554532 -0.67859739 1.2648926 -2.1029312 -348.05296 0 540200 -348.05296 -348.05296 0.15459869 0.12791942 0.11190733 0.22396931 -348.05296 0 540300 -348.05296 -348.05296 0.03532687 0.035630607 0.2150379 -0.1446879 -348.05296 0 540400 -348.05296 -348.05296 0.052532499 0.083513559 0.084381661 -0.010297723 -348.05296 0 540500 -348.05296 -348.05296 0.039197002 0.06823621 0.070472731 -0.021117937 -348.05296 0 540543 -348.05296 -348.05296 0.0013891186 0.0088281286 0.0085330146 -0.013193787 -348.05296 0 Loop time of 24.3833 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.051820314 -348.052960238 -348.052960238 Force two-norm initial, final = 0.572822 2.39322e-05 Force max component initial, final = 0.513549 1.61466e-05 Final line search alpha, max atom move = 1 1.61466e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.367 | 22.367 | 22.367 | 0.0 | 91.73 Neigh | 0.56038 | 0.56038 | 0.56038 | 0.0 | 2.30 Comm | 0.39641 | 0.39641 | 0.39641 | 0.0 | 1.63 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.01 Other | | 1.058 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540543 -347.95875 -347.95875 155.33318 -258.43877 68.234241 656.20406 -347.95875 0 540600 -347.96131 -347.96131 -16.346752 11.272418 -31.112414 -29.200259 -347.96131 0 540700 -347.9614 -347.9614 0.19881615 -0.82997671 0.82451934 0.60190582 -347.9614 0 540800 -347.9614 -347.9614 0.69161035 -0.59887644 0.94922294 1.7244846 -347.9614 0 540900 -347.9614 -347.9614 -1.3094685 -0.64315978 -1.9091459 -1.3760998 -347.9614 0 541000 -347.9614 -347.9614 -0.11453236 -0.18499742 0.26969677 -0.42829644 -347.9614 0 541100 -347.9614 -347.9614 0.11129468 0.054206627 0.19298274 0.086694656 -347.9614 0 541200 -347.9614 -347.9614 0.0014157432 -0.0049779318 0.01711397 -0.0078888088 -347.9614 0 541300 -347.9614 -347.9614 -0.0014203604 0.00047809422 0.007915784 -0.012654959 -347.9614 0 541400 -347.9614 -347.9614 -0.0010144136 0.0024094329 -0.0038009766 -0.0016516971 -347.9614 0 541500 -347.9614 -347.9614 6.5106943e-09 2.5880525e-07 -1.8235319e-07 -5.6919973e-08 -347.9614 0 541509 -347.9614 -347.9614 1.2439513e-08 -3.1881557e-07 1.6336964e-07 1.9276446e-07 -347.9614 0 Loop time of 31.7358 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.958747407 -347.961398055 -347.961398055 Force two-norm initial, final = 0.898535 5.85728e-10 Force max component initial, final = 0.803219 3.90391e-10 Final line search alpha, max atom move = 1 3.90391e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 92.52 Neigh | 0.60693 | 0.60693 | 0.60693 | 0.0 | 1.91 Comm | 0.58696 | 0.58696 | 0.58696 | 0.0 | 1.85 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.01 Other | | 1.176 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 541509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541509 -347.84412 -347.84412 190.79182 -334.58367 89.174765 817.78436 -347.84412 0 541600 -347.84808 -347.84808 -2.5042633 12.872947 0.46909912 -20.854836 -347.84808 0 541700 -347.84815 -347.84815 -1.2144266 -0.15343823 1.8743473 -5.3641888 -347.84815 0 541800 -347.84815 -347.84815 0.74755186 1.1172334 1.8316811 -0.70625895 -347.84815 0 541900 -347.84815 -347.84815 0.50687577 1.3356454 -0.33016239 0.51514428 -347.84815 0 542000 -347.84815 -347.84815 0.55118716 0.23923333 0.58583527 0.82849287 -347.84815 0 542100 -347.84815 -347.84815 0.10473041 0.29469188 0.14024251 -0.12074317 -347.84815 0 542200 -347.84815 -347.84815 0.18492544 0.095465889 0.055518804 0.40379162 -347.84815 0 542300 -347.84815 -347.84815 0.13392095 0.16712583 0.18857579 0.046061245 -347.84815 0 542400 -347.84815 -347.84815 0.049306584 0.083957165 0.084298924 -0.020336336 -347.84815 0 542500 -347.84815 -347.84815 0.044970533 0.079107842 0.080313548 -0.02450979 -347.84815 0 542533 -347.84815 -347.84815 0.05379914 0.034661808 0.031287931 0.095447682 -347.84815 0 Loop time of 34.202 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 = -347.844119944 -347.848147454 -347.848147454 Force two-norm initial, final = 1.12583 0.000130329 Force max component initial, final = 1.00117 0.000116834 Final line search alpha, max atom move = 1 0.000116834 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.086 | 31.086 | 31.086 | 0.0 | 90.89 Neigh | 0.97775 | 0.97775 | 0.97775 | 0.0 | 2.86 Comm | 0.60519 | 0.60519 | 0.60519 | 0.0 | 1.77 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.01 Other | | 1.53 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542533 -347.71918 -347.71918 215.46581 -371.6973 101.31475 916.77997 -347.71918 0 542600 -347.72395 -347.72395 3.9457745 9.0164442 -30.794288 33.615167 -347.72395 0 542700 -347.72404 -347.72404 -2.0880881 -3.4231762 -1.2773106 -1.5637773 -347.72404 0 542800 -347.72404 -347.72404 0.31550442 -0.67797212 2.0800406 -0.45555517 -347.72404 0 542900 -347.72404 -347.72404 -0.067532277 -0.031440039 -0.37124465 0.20008786 -347.72404 0 543000 -347.72404 -347.72404 -0.081098077 -0.10391917 -0.054282223 -0.085092839 -347.72404 0 543079 -347.72404 -347.72404 -0.050877533 -0.081933128 -0.07077424 7.4769514e-05 -347.72404 0 Loop time of 18.4836 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.719175783 -347.724040943 -347.724040943 Force two-norm initial, final = 1.25976 0.000133964 Force max component initial, final = 1.1226 0.000100378 Final line search alpha, max atom move = 1 0.000100378 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.862 | 16.862 | 16.862 | 0.0 | 91.23 Neigh | 0.63703 | 0.63703 | 0.63703 | 0.0 | 3.45 Comm | 0.30814 | 0.30814 | 0.30814 | 0.0 | 1.67 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.6746 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 543079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543079 -347.59392 -347.59392 217.76445 -383.82026 102.84448 934.26913 -347.59392 0 543100 -347.59835 -347.59835 28.30921 -11.457152 81.623291 14.761492 -347.59835 0 543200 -347.59887 -347.59887 1.549015 4.317924 -2.8047029 3.1338241 -347.59887 0 543300 -347.59887 -347.59887 -1.3868923 -1.2482612 0.47827588 -3.3906916 -347.59887 0 543400 -347.59887 -347.59887 0.29468808 -0.65156587 0.66483322 0.87079689 -347.59887 0 543500 -347.59887 -347.59887 -0.11856681 -0.059038088 -0.22531758 -0.071344761 -347.59887 0 543600 -347.59887 -347.59887 0.11234764 -0.010140823 0.14210348 0.20508025 -347.59887 0 543700 -347.59887 -347.59887 -0.120821 -0.052576318 -0.10726099 -0.20262568 -347.59887 0 543800 -347.59887 -347.59887 0.05055851 0.061867042 0.072810195 0.016998293 -347.59887 0 543900 -347.59887 -347.59887 0.019337986 -0.012313402 0.00041852577 0.069908835 -347.59887 0 544000 -347.59887 -347.59887 0.025622784 0.0066253036 0.012106104 0.058136945 -347.59887 0 544046 -347.59887 -347.59887 -0.034870845 -0.013827731 -0.022059986 -0.068724818 -347.59887 0 Loop time of 32.1356 on 1 procs for 967 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.593919202 -347.598872127 -347.598872127 Force two-norm initial, final = 1.28574 9.01928e-05 Force max component initial, final = 1.14429 8.4162e-05 Final line search alpha, max atom move = 1 8.4162e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.282 | 29.282 | 29.282 | 0.0 | 91.12 Neigh | 0.78971 | 0.78971 | 0.78971 | 0.0 | 2.46 Comm | 0.5088 | 0.5088 | 0.5088 | 0.0 | 1.58 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.042995 | 0.042995 | 0.042995 | 0.0 | 0.13 Other | | 1.512 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 544046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544046 -347.47628 -347.47628 206.8619 -367.34998 97.504299 890.43138 -347.47628 0 544100 -347.48055 -347.48055 0.65235911 6.3486932 0.82254103 -5.2141569 -347.48055 0 544200 -347.4807 -347.4807 0.18069255 0.31429215 -0.095154891 0.32294038 -347.4807 0 544300 -347.4807 -347.4807 -1.4462464 -1.3161764 -1.1536735 -1.8688893 -347.4807 0 544400 -347.4807 -347.4807 -0.85627488 0.66869882 -1.0324105 -2.205113 -347.4807 0 544500 -347.4807 -347.4807 -0.2421773 -0.24395325 -0.29254449 -0.19003416 -347.4807 0 544600 -347.4807 -347.4807 -0.041240933 -0.22058923 -0.21387993 0.31074636 -347.4807 0 544700 -347.4807 -347.4807 0.15026721 0.12595772 0.38838474 -0.063540811 -347.4807 0 544800 -347.4807 -347.4807 0.063024157 0.04237019 0.051276909 0.095425373 -347.4807 0 544900 -347.4807 -347.4807 -0.043576107 -0.072379075 -0.073193166 0.014843919 -347.4807 0 545000 -347.4807 -347.4807 -0.041156954 -0.080521041 -0.07967649 0.036726669 -347.4807 0 545100 -347.4807 -347.4807 -0.0025231857 -0.0059663912 -0.0059320359 0.0043288699 -347.4807 0 545142 -347.4807 -347.4807 0.015110152 -3.3003059e-05 -0.00066140918 0.046024867 -347.4807 0 Loop time of 36.3448 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.476279308 -347.48069686 -347.48069686 Force two-norm initial, final = 1.22577 5.94865e-05 Force max component initial, final = 1.09086 5.63782e-05 Final line search alpha, max atom move = 1 5.63782e-05 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.245 | 33.245 | 33.245 | 0.0 | 91.47 Neigh | 0.79544 | 0.79544 | 0.79544 | 0.0 | 2.19 Comm | 0.56025 | 0.56025 | 0.56025 | 0.0 | 1.54 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.04318 | 0.04318 | 0.04318 | 0.0 | 0.12 Other | | 1.701 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 545142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545142 -347.37214 -347.37214 184.83769 -331.08668 87.613653 797.98611 -347.37214 0 545200 -347.37558 -347.37558 -35.430311 -34.464432 -30.598076 -41.228424 -347.37558 0 545300 -347.37564 -347.37564 -3.3996023 -1.2704964 -8.7644815 -0.16382908 -347.37564 0 545400 -347.37564 -347.37564 -0.49476735 0.36912251 -1.5589429 -0.29448168 -347.37564 0 545500 -347.37564 -347.37564 0.44244234 -0.51008296 0.19125903 1.646151 -347.37564 0 545600 -347.37564 -347.37564 0.11212666 0.092588543 -0.29748094 0.54127237 -347.37564 0 545700 -347.37564 -347.37564 0.17281866 0.047491356 -0.040781751 0.51174638 -347.37564 0 545800 -347.37564 -347.37564 -0.088629392 -0.15554982 -0.049904991 -0.060433367 -347.37564 0 545900 -347.37564 -347.37564 -0.011039674 -0.017437605 -0.0064543773 -0.0092270383 -347.37564 0 546000 -347.37564 -347.37564 -0.0024015352 -0.0032088215 -0.00035572378 -0.0036400603 -347.37564 0 546100 -347.37564 -347.37564 -0.00043527725 0.00031455254 -0.00066991601 -0.00095046829 -347.37564 0 546200 -347.37564 -347.37564 -0.0001290932 3.01025e-06 -0.00028418914 -0.00010610072 -347.37564 0 546300 -347.37564 -347.37564 5.7113143e-08 3.7673312e-07 -1.809053e-07 -2.448839e-08 -347.37564 0 546400 -347.37564 -347.37564 -7.6616926e-09 -1.1317063e-08 -2.6962323e-09 -8.971782e-09 -347.37564 0 546405 -347.37564 -347.37564 2.4444666e-08 3.4494125e-08 1.828039e-08 2.0559484e-08 -347.37564 0 Loop time of 41.6075 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.372141883 -347.375640693 -347.375640693 Force two-norm initial, final = 1.09911 5.48949e-11 Force max component initial, final = 0.977848 4.22862e-11 Final line search alpha, max atom move = 1 4.22862e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.427 | 38.427 | 38.427 | 0.0 | 92.36 Neigh | 0.62237 | 0.62237 | 0.62237 | 0.0 | 1.50 Comm | 0.77205 | 0.77205 | 0.77205 | 0.0 | 1.86 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.0028448 | 0.0028448 | 0.0028448 | 0.0 | 0.01 Other | | 1.782 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 546405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546405 -347.28565 -347.28565 154.93607 -276.19511 72.581087 668.42223 -347.28565 0 546500 -347.28808 -347.28808 -8.7038431 3.5519052 -11.184697 -18.478737 -347.28808 0 546600 -347.28809 -347.28809 0.16435949 0.18291744 0.30981469 0.00034633608 -347.28809 0 546700 -347.28809 -347.28809 -0.083866223 -0.25465491 0.17265931 -0.16960307 -347.28809 0 546800 -347.28809 -347.28809 -0.11543367 -0.22659039 -0.069619532 -0.05009108 -347.28809 0 546900 -347.28809 -347.28809 0.25187366 0.31993552 0.20057171 0.23511373 -347.28809 0 547000 -347.28809 -347.28809 0.052861466 0.1505014 0.055675705 -0.047592706 -347.28809 0 547100 -347.28809 -347.28809 -0.01377862 -0.047621972 -0.088915605 0.095201717 -347.28809 0 547200 -347.28809 -347.28809 0.00091577837 -0.0077172641 0.0016946603 0.0087699389 -347.28809 0 547300 -347.28809 -347.28809 -0.0062098494 -0.0066129096 -0.0077284685 -0.00428817 -347.28809 0 547396 -347.28809 -347.28809 0.0015935463 0.0029857875 0.0042314092 -0.0024365579 -347.28809 0 Loop time of 32.7022 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.285654947 -347.28809126 -347.28809126 Force two-norm initial, final = 0.919894 8.31344e-06 Force max component initial, final = 0.819263 5.18691e-06 Final line search alpha, max atom move = 1 5.18691e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.908 | 29.908 | 29.908 | 0.0 | 91.46 Neigh | 0.67339 | 0.67339 | 0.67339 | 0.0 | 2.06 Comm | 0.57442 | 0.57442 | 0.57442 | 0.0 | 1.76 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.07 Other | | 1.524 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 547396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547396 -347.21965 -347.21965 118.92399 -212.02872 56.180559 512.62013 -347.21965 0 547400 -347.22059 -347.22059 -81.375393 31.094095 -190.87706 -84.34321 -347.22059 0 547500 -347.22108 -347.22108 2.2124539 4.7072874 -1.106873 3.0369474 -347.22108 0 547600 -347.22108 -347.22108 -1.2950059 -3.8364608 -2.5781536 2.5295966 -347.22108 0 547700 -347.22108 -347.22108 -0.80829905 -1.1801369 -0.83439031 -0.41036995 -347.22108 0 547800 -347.22108 -347.22108 0.35314791 0.21154954 0.46305902 0.38483516 -347.22108 0 547900 -347.22108 -347.22108 -0.070326781 -0.13872358 -0.2952231 0.22296633 -347.22108 0 548000 -347.22108 -347.22108 0.17536585 0.18808501 0.18178193 0.15623061 -347.22108 0 548100 -347.22108 -347.22108 -0.023247928 -0.020355491 -0.018341635 -0.031046658 -347.22108 0 548101 -347.22108 -347.22108 0.020860646 0.0572419 0.068312561 -0.062972524 -347.22108 0 Loop time of 23.2267 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.219651704 -347.221084165 -347.221084165 Force two-norm initial, final = 0.705633 0.000135323 Force max component initial, final = 0.628422 8.37523e-05 Final line search alpha, max atom move = 1 8.37523e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 92.71 Neigh | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.44 Comm | 0.3093 | 0.3093 | 0.3093 | 0.0 | 1.33 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.021926 | 0.021926 | 0.021926 | 0.0 | 0.09 Other | | 1.026 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 548101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548101 -347.17591 -347.17591 80.079809 -138.07622 37.051684 341.26396 -347.17591 0 548200 -347.17655 -347.17655 1.7314328 6.4702712 -2.793878 1.5179051 -347.17655 0 548300 -347.17655 -347.17655 -0.15759369 -0.30730415 -1.0355614 0.87008442 -347.17655 0 548400 -347.17655 -347.17655 -0.49932082 -1.2541303 0.72190426 -0.96573643 -347.17655 0 548500 -347.17655 -347.17655 0.20879495 0.093386484 0.34425438 0.188744 -347.17655 0 548600 -347.17655 -347.17655 0.058706443 0.071258264 -0.11571335 0.22057442 -347.17655 0 548700 -347.17655 -347.17655 0.17410075 0.26065766 0.18651356 0.075131035 -347.17655 0 548800 -347.17655 -347.17655 0.0034282352 0.0087247258 0.0077356334 -0.0061756536 -347.17655 0 548805 -347.17655 -347.17655 -0.0070021513 -0.027082006 -0.00075808227 0.0068336342 -347.17655 0 Loop time of 23.3515 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.175910065 -347.176551862 -347.176551862 Force two-norm initial, final = 0.468435 3.67294e-05 Force max component initial, final = 0.418418 3.32104e-05 Final line search alpha, max atom move = 1 3.32104e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.477 | 21.477 | 21.477 | 0.0 | 91.97 Neigh | 0.40826 | 0.40826 | 0.40826 | 0.0 | 1.75 Comm | 0.42134 | 0.42134 | 0.42134 | 0.0 | 1.80 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0015657 | 0.0015657 | 0.0015657 | 0.0 | 0.01 Other | | 1.043 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 548805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548805 -347.15548 -347.15548 36.385221 -67.027512 16.560776 159.6224 -347.15548 0 548900 -347.15563 -347.15563 0.35301428 1.6545485 -2.3907361 1.7952304 -347.15563 0 549000 -347.15563 -347.15563 0.58600925 1.535886 2.1608702 -1.9387284 -347.15563 0 549100 -347.15563 -347.15563 -0.26993005 0.040452108 0.43574168 -1.2859839 -347.15563 0 549200 -347.15563 -347.15563 -0.1504275 -0.19010623 -0.010067315 -0.25110896 -347.15563 0 549300 -347.15563 -347.15563 0.099786796 0.054547048 0.067042612 0.17777073 -347.15563 0 549400 -347.15563 -347.15563 0.1056855 0.034351697 0.036861305 0.24584349 -347.15563 0 549500 -347.15563 -347.15563 0.064844503 0.012297999 0.014279143 0.16795637 -347.15563 0 549600 -347.15563 -347.15563 0.045241852 0.051479888 0.055672927 0.028572739 -347.15563 0 549700 -347.15563 -347.15563 -0.0015605443 -0.002604106 -0.00090588192 -0.001171645 -347.15563 0 549800 -347.15563 -347.15563 -0.00075474347 1.3188645e-05 -0.003188059 0.00091063991 -347.15563 0 549829 -347.15563 -347.15563 0.0010986558 -0.0038429162 0.0053998627 0.0017390211 -347.15563 0 Loop time of 33.1917 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 = -347.155480463 -347.155632958 -347.155632958 Force two-norm initial, final = 0.220673 9.34536e-06 Force max component initial, final = 0.19573 6.62155e-06 Final line search alpha, max atom move = 1 6.62155e-06 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.003 | 31.003 | 31.003 | 0.0 | 93.41 Neigh | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.85 Comm | 0.44473 | 0.44473 | 0.44473 | 0.0 | 1.34 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.06 Modify | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.01 Other | | 1.438 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 549829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549829 -347.15879 -347.15879 -4.9590711 10.69991 -2.3833694 -23.193754 -347.15879 0 549900 -347.1588 -347.1588 -3.0037251 -2.2587085 -1.6067795 -5.1456873 -347.1588 0 550000 -347.15881 -347.15881 -0.051412172 -1.1805651 0.26100936 0.76531919 -347.15881 0 550100 -347.15881 -347.15881 0.59013066 1.229547 1.1089402 -0.56809519 -347.15881 0 550200 -347.15881 -347.15881 0.75254868 1.6078951 0.7945528 -0.14480183 -347.15881 0 550300 -347.15881 -347.15881 -0.002256845 -0.13155595 -0.15985864 0.28464406 -347.15881 0 550400 -347.15881 -347.15881 -0.17615508 -0.34602457 -0.16406024 -0.018380434 -347.15881 0 550500 -347.15881 -347.15881 -0.090039446 -0.13872821 -0.12561381 -0.0057763251 -347.15881 0 550566 -347.15881 -347.15881 0.016221296 0.01198492 0.029008268 0.0076706985 -347.15881 0 Loop time of 23.853 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.158788705 -347.158805987 -347.158805987 Force two-norm initial, final = 0.0367962 4.67091e-05 Force max component initial, final = 0.0284417 3.55717e-05 Final line search alpha, max atom move = 1 3.55717e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.33 | 22.33 | 22.33 | 0.0 | 93.61 Neigh | 0.073626 | 0.073626 | 0.073626 | 0.0 | 0.31 Comm | 0.3533 | 0.3533 | 0.3533 | 0.0 | 1.48 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.038217 | 0.038217 | 0.038217 | 0.0 | 0.16 Other | | 1.058 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 550566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550566 -347.18575 -347.18575 -47.381787 83.267518 -21.13297 -204.27991 -347.18575 0 550600 -347.18598 -347.18598 -1.4558702 -8.3856879 5.675627 -1.6575497 -347.18598 0 550700 -347.18599 -347.18599 -1.026719 -0.31195925 -0.63565003 -2.1325477 -347.18599 0 550800 -347.18599 -347.18599 -1.1762099 -1.4625249 -1.0384679 -1.0276368 -347.18599 0 550900 -347.18599 -347.18599 -0.23061078 -0.65340767 -0.10353675 0.065112072 -347.18599 0 551000 -347.18599 -347.18599 0.068124109 -0.1478462 0.12299675 0.22922178 -347.18599 0 551100 -347.18599 -347.18599 -0.15482592 -0.085509366 -0.2624877 -0.11648069 -347.18599 0 551200 -347.18599 -347.18599 -0.071162991 0.13320569 -0.094619744 -0.25207492 -347.18599 0 551300 -347.18599 -347.18599 -0.046800886 -0.020888636 -0.084386497 -0.035127527 -347.18599 0 551400 -347.18599 -347.18599 -0.0020409786 0.021329425 -0.0093183325 -0.018134028 -347.18599 0 551500 -347.18599 -347.18599 -8.0830065e-06 -7.6995089e-06 -9.2392377e-06 -7.310273e-06 -347.18599 0 551600 -347.18599 -347.18599 6.8434171e-08 -6.355281e-07 -9.1378229e-07 1.7546129e-06 -347.18599 0 551606 -347.18599 -347.18599 3.6352824e-07 2.9782238e-07 3.7123671e-07 4.2152563e-07 -347.18599 0 Loop time of 34.079 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.185751005 -347.185994264 -347.185994264 Force two-norm initial, final = 0.280811 7.85585e-10 Force max component initial, final = 0.2505 5.16909e-10 Final line search alpha, max atom move = 1 5.16909e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.684 | 31.684 | 31.684 | 0.0 | 92.97 Neigh | 0.44144 | 0.44144 | 0.44144 | 0.0 | 1.30 Comm | 0.45678 | 0.45678 | 0.45678 | 0.0 | 1.34 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.022754 | 0.022754 | 0.022754 | 0.0 | 0.07 Other | | 1.473 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 551606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551606 -347.23576 -347.23576 -86.186831 155.10732 -39.01841 -374.6494 -347.23576 0 551700 -347.23654 -347.23654 -12.130808 -11.871642 -3.732433 -20.788348 -347.23654 0 551800 -347.23656 -347.23656 4.5932439 6.7784786 7.4662804 -0.46502732 -347.23656 0 551900 -347.23656 -347.23656 -0.20218604 0.28471866 0.12136362 -1.0126404 -347.23656 0 552000 -347.23656 -347.23656 0.5802399 0.10782934 0.81967654 0.81321382 -347.23656 0 552100 -347.23656 -347.23656 -0.0081146852 -0.098502209 -0.24514617 0.31930432 -347.23656 0 552200 -347.23656 -347.23656 -0.03300836 -0.18713733 -0.22504406 0.31315631 -347.23656 0 552300 -347.23656 -347.23656 -0.027325349 -0.012776699 -0.010360783 -0.058838563 -347.23656 0 552400 -347.23656 -347.23656 0.0024720594 -0.0035785296 0.0067224393 0.0042722684 -347.23656 0 552500 -347.23656 -347.23656 -0.00074009976 -0.00086825655 -0.00094458879 -0.00040745395 -347.23656 0 552600 -347.23656 -347.23656 0.00015206191 0.00038577641 0.00039128896 -0.00032087963 -347.23656 0 552700 -347.23656 -347.23656 -6.3436549e-06 -2.3814953e-06 -1.0411343e-05 -6.2381268e-06 -347.23656 0 552702 -347.23656 -347.23656 2.0800434e-08 -3.2003915e-06 -2.9121714e-06 6.1749641e-06 -347.23656 0 Loop time of 36.3628 on 1 procs for 1096 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.235756569 -347.236556262 -347.236556262 Force two-norm initial, final = 0.515607 2.01114e-08 Force max component initial, final = 0.459388 7.57192e-09 Final line search alpha, max atom move = 1 7.57192e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.38 | 33.38 | 33.38 | 0.0 | 91.80 Neigh | 0.85987 | 0.85987 | 0.85987 | 0.0 | 2.36 Comm | 0.74 | 0.74 | 0.74 | 0.0 | 2.04 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0024281 | 0.0024281 | 0.0024281 | 0.0 | 0.01 Other | | 1.38 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 552702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552702 -347.30754 -347.30754 -123.33769 219.64008 -56.040449 -533.61269 -347.30754 0 552800 -347.30915 -347.30915 -33.717573 -17.387661 -60.618584 -23.146474 -347.30915 0 552900 -347.30916 -347.30916 -7.1282946 -11.650813 -10.343876 0.60980475 -347.30916 0 553000 -347.30916 -347.30916 -0.32176662 -0.76317497 -0.74198468 0.5398598 -347.30916 0 553100 -347.30917 -347.30917 0.028402507 0.095364256 0.06424445 -0.074401184 -347.30917 0 553200 -347.30917 -347.30917 -0.26704452 -0.036359774 0.10455141 -0.86932518 -347.30917 0 553300 -347.30917 -347.30917 0.08958748 0.056112773 0.20600579 0.006643875 -347.30917 0 553400 -347.30917 -347.30917 0.026966908 0.061735623 0.097578055 -0.078412952 -347.30917 0 553500 -347.30917 -347.30917 0.051193611 0.078732775 0.082768767 -0.0079207106 -347.30917 0 553600 -347.30917 -347.30917 0.039735846 0.072080112 0.067817878 -0.020690452 -347.30917 0 553620 -347.30917 -347.30917 0.030927454 0.055359592 0.05511147 -0.017688702 -347.30917 0 Loop time of 30.4403 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.307539096 -347.30916517 -347.30916517 Force two-norm initial, final = 0.733587 9.85161e-05 Force max component initial, final = 0.654232 6.78545e-05 Final line search alpha, max atom move = 1 6.78545e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.784 | 27.784 | 27.784 | 0.0 | 91.27 Neigh | 0.69712 | 0.69712 | 0.69712 | 0.0 | 2.29 Comm | 0.66268 | 0.66268 | 0.66268 | 0.0 | 2.18 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0020669 | 0.0020669 | 0.0020669 | 0.0 | 0.01 Other | | 1.294 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 553620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553620 -347.39901 -347.39901 -155.0454 276.59213 -71.325279 -670.40305 -347.39901 0 553700 -347.40158 -347.40158 -2.1150169 10.325578 -6.8099698 -9.8606594 -347.40158 0 553800 -347.40162 -347.40162 -9.4676452 -8.1751725 -11.764271 -8.4634919 -347.40162 0 553900 -347.40162 -347.40162 -0.26119551 -0.12549173 -0.47540672 -0.18268808 -347.40162 0 554000 -347.40162 -347.40162 -0.60448876 -1.0355518 -0.10068121 -0.67723327 -347.40162 0 554100 -347.40162 -347.40162 -0.021466624 -0.23312303 -0.023656692 0.19237985 -347.40162 0 554200 -347.40162 -347.40162 0.082044714 0.1665347 0.096740494 -0.017141047 -347.40162 0 554300 -347.40162 -347.40162 0.064019028 0.095076306 0.10055019 -0.0035694103 -347.40162 0 554369 -347.40162 -347.40162 0.024014864 -0.0064337074 -0.00061330731 0.079091608 -347.40162 0 Loop time of 25.0349 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.399009412 -347.401618683 -347.401618683 Force two-norm initial, final = 0.922111 9.88987e-05 Force max component initial, final = 0.821812 9.69619e-05 Final line search alpha, max atom move = 1 9.69619e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 90.92 Neigh | 0.87591 | 0.87591 | 0.87591 | 0.0 | 3.50 Comm | 0.38303 | 0.38303 | 0.38303 | 0.0 | 1.53 Output | 0.016658 | 0.016658 | 0.016658 | 0.0 | 0.07 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.09 Other | | 0.9758 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554369 -347.50698 -347.50698 -181.43653 320.39668 -85.127751 -779.57853 -347.50698 0 554400 -347.51036 -347.51036 17.144798 125.64041 -92.968753 18.762736 -347.51036 0 554500 -347.51057 -347.51057 -0.46210397 -0.30354669 12.562128 -13.644893 -347.51057 0 554600 -347.51058 -347.51058 0.41717331 0.49336923 0.32514516 0.43300553 -347.51058 0 554700 -347.51058 -347.51058 -0.030457359 0.3076674 -0.55247666 0.15343719 -347.51058 0 554800 -347.51058 -347.51058 0.01073024 -0.031010905 0.12256568 -0.059364051 -347.51058 0 554900 -347.51058 -347.51058 -0.077238227 -0.3610103 -0.11652022 0.24581584 -347.51058 0 555000 -347.51058 -347.51058 -0.0058419701 0.022553635 0.036213184 -0.076292729 -347.51058 0 555100 -347.51058 -347.51058 -0.0080609545 -0.025087484 0.010073101 -0.0091684806 -347.51058 0 555200 -347.51058 -347.51058 -0.053465867 -0.069490465 0.1090781 -0.19998524 -347.51058 0 555300 -347.51058 -347.51058 -0.021379227 0.059399007 0.068820775 -0.19235746 -347.51058 0 555400 -347.51058 -347.51058 0.056801234 0.056675662 0.055917049 0.057810991 -347.51058 0 555500 -347.51058 -347.51058 0.023837727 0.036229171 0.034950039 0.00033397003 -347.51058 0 555512 -347.51058 -347.51058 0.026611503 0.039742756 0.044559959 -0.0044682061 -347.51058 0 Loop time of 37.4816 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.506980178 -347.510577408 -347.510577408 Force two-norm initial, final = 1.07211 7.42845e-05 Force max component initial, final = 0.955454 5.46055e-05 Final line search alpha, max atom move = 1 5.46055e-05 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.652 | 34.652 | 34.652 | 0.0 | 92.45 Neigh | 0.60221 | 0.60221 | 0.60221 | 0.0 | 1.61 Comm | 0.599 | 0.599 | 0.599 | 0.0 | 1.60 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0024142 | 0.0024142 | 0.0024142 | 0.0 | 0.01 Other | | 1.626 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 555512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555512 -347.62685 -347.62685 -198.6245 347.36834 -92.917503 -850.32434 -347.62685 0 555600 -347.63114 -347.63114 -10.779451 -17.211653 -0.48465086 -14.642049 -347.63114 0 555700 -347.63122 -347.63122 0.64743282 4.7893239 0.85621094 -3.7032364 -347.63122 0 555800 -347.63124 -347.63124 -0.83623019 -1.48155 4.2866071 -5.3137477 -347.63124 0 555900 -347.63124 -347.63124 -0.61142629 -0.14496009 -0.59156085 -1.0977579 -347.63124 0 556000 -347.63124 -347.63124 0.40180861 0.46653096 0.17216772 0.56672715 -347.63124 0 556100 -347.63124 -347.63124 -0.24387823 -0.33899325 -0.27033375 -0.12230768 -347.63124 0 556200 -347.63124 -347.63124 0.14632571 0.19008534 0.15859381 0.090297973 -347.63124 0 556300 -347.63124 -347.63124 0.060222967 0.066766276 -0.012659441 0.12656207 -347.63124 0 556400 -347.63124 -347.63124 -0.018209605 -0.027896011 -0.033559966 0.0068271622 -347.63124 0 556500 -347.63124 -347.63124 -0.0033780395 -0.0023092161 -0.0052314502 -0.0025934522 -347.63124 0 556600 -347.63124 -347.63124 0.002626502 0.0035640245 0.0035770331 0.00073844831 -347.63124 0 556700 -347.63124 -347.63124 -0.00037750626 -0.00042601767 -0.00043960787 -0.00026689324 -347.63124 0 556800 -347.63124 -347.63124 -0.0030752857 -0.003845111 -0.0031589558 -0.0022217903 -347.63124 0 556843 -347.63124 -347.63124 2.774547e-06 0.0002482328 -0.000221629 -1.8280159e-05 -347.63124 0 Loop time of 44.6059 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.626853892 -347.631239048 -347.631239048 Force two-norm initial, final = 1.16879 5.13842e-07 Force max component initial, final = 1.04192 3.0402e-07 Final line search alpha, max atom move = 1 3.0402e-07 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.729 | 40.729 | 40.729 | 0.0 | 91.31 Neigh | 1.2276 | 1.2276 | 1.2276 | 0.0 | 2.75 Comm | 0.84295 | 0.84295 | 0.84295 | 0.0 | 1.89 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 0.01 Other | | 1.803 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556843 -347.75224 -347.75224 -204.39597 357.21791 -95.741495 -874.66432 -347.75224 0 556900 -347.75685 -347.75685 13.778985 44.228747 -21.423238 18.531445 -347.75685 0 557000 -347.75698 -347.75698 1.1166136 0.15145945 4.2491165 -1.0507351 -347.75698 0 557100 -347.75698 -347.75698 1.6454605 1.4904567 1.5010046 1.9449202 -347.75698 0 557200 -347.75698 -347.75698 -0.073582984 -0.35528519 0.04015255 0.09438369 -347.75698 0 557300 -347.75698 -347.75698 0.012305685 -0.022102218 -0.048371085 0.10739036 -347.75698 0 557400 -347.75698 -347.75698 -0.022328525 -0.049481091 -0.040363062 0.022858577 -347.75698 0 557500 -347.75698 -347.75698 -0.010229859 -0.021077518 -0.02738644 0.017774382 -347.75698 0 557600 -347.75698 -347.75698 -0.0071617393 -0.0032787375 -0.0057678255 -0.012438655 -347.75698 0 557700 -347.75698 -347.75698 -0.012887749 -0.014788887 -0.014981183 -0.0088931788 -347.75698 0 557800 -347.75698 -347.75698 0.0010360175 0.0010680892 0.0011600292 0.00087993409 -347.75698 0 557874 -347.75698 -347.75698 -0.0051056467 -0.0083512444 -0.0039526789 -0.0030130168 -347.75698 0 Loop time of 35.2111 on 1 procs for 1031 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 = -347.752242679 -347.75698359 -347.75698359 Force two-norm initial, final = 1.20251 1.22202e-05 Force max component initial, final = 1.07148 1.02253e-05 Final line search alpha, max atom move = 1 1.02253e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.253 | 32.253 | 32.253 | 0.0 | 91.60 Neigh | 0.66875 | 0.66875 | 0.66875 | 0.0 | 1.90 Comm | 0.65883 | 0.65883 | 0.65883 | 0.0 | 1.87 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.018665 | 0.018665 | 0.018665 | 0.0 | 0.05 Other | | 1.612 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 557874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557874 -347.87477 -347.87477 -196.87455 341.20637 -91.422714 -840.40732 -347.87477 0 557900 -347.87864 -347.87864 34.600059 103.2987 -36.040408 36.541887 -347.87864 0 558000 -347.87921 -347.87921 -6.0466642 -12.671994 -8.1387273 2.6707284 -347.87921 0 558100 -347.87925 -347.87925 -2.0711562 -3.3266455 -0.62807406 -2.258749 -347.87925 0 558200 -347.87925 -347.87925 -0.82122072 0.37130387 -1.0339926 -1.8009734 -347.87925 0 558300 -347.87925 -347.87925 -0.27608441 -0.12405548 -0.1598855 -0.54431226 -347.87925 0 558400 -347.87925 -347.87925 0.19077434 0.45807422 0.75126295 -0.63701413 -347.87925 0 558500 -347.87925 -347.87925 0.052239408 0.11773538 -0.034681572 0.07366441 -347.87925 0 558600 -347.87925 -347.87925 0.027697627 0.034233368 0.0029363476 0.045923166 -347.87925 0 558700 -347.87925 -347.87925 -0.0090822523 0.0011298122 0.00066176765 -0.029038337 -347.87925 0 558800 -347.87925 -347.87925 -0.010148583 -0.0014831208 0.00032304797 -0.029285675 -347.87925 0 558827 -347.87925 -347.87925 -0.016449078 -0.02540767 -0.025215866 0.0012763031 -347.87925 0 Loop time of 33.7953 on 1 procs for 953 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 = -347.874770498 -347.879254814 -347.879254814 Force two-norm initial, final = 1.15488 4.4135e-05 Force max component initial, final = 1.02926 3.11018e-05 Final line search alpha, max atom move = 1 3.11018e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.527 | 30.527 | 30.527 | 0.0 | 90.33 Neigh | 1.0238 | 1.0238 | 1.0238 | 0.0 | 3.03 Comm | 0.69382 | 0.69382 | 0.69382 | 0.0 | 2.05 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 1.548 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 558827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558827 -347.98431 -347.98431 -173.98664 298.25234 -78.750016 -741.46225 -347.98431 0 558900 -347.98772 -347.98772 -35.985778 -30.820098 -90.912087 13.77485 -347.98772 0 559000 -347.98785 -347.98785 -6.0358299 -7.6776068 -10.452049 0.02216569 -347.98785 0 559100 -347.98786 -347.98786 -0.96625369 -0.36740467 -1.71771 -0.81364635 -347.98786 0 559200 -347.98786 -347.98786 -0.13769444 0.64264648 -0.63696829 -0.41876153 -347.98786 0 559300 -347.98786 -347.98786 -0.012429869 0.1160325 -0.069512406 -0.083809701 -347.98786 0 559400 -347.98786 -347.98786 -0.040407806 -0.033598682 0.026328102 -0.11395284 -347.98786 0 559500 -347.98786 -347.98786 -0.043758148 0.0087284414 0.016706904 -0.15670979 -347.98786 0 559600 -347.98786 -347.98786 0.051142924 0.066604602 0.068622221 0.018201949 -347.98786 0 559700 -347.98786 -347.98786 0.078901686 0.10576474 0.1109396 0.020000714 -347.98786 0 559800 -347.98786 -347.98786 0.051760982 0.072875772 0.074709275 0.0076978997 -347.98786 0 559823 -347.98786 -347.98786 -0.025810682 0.0015136979 0.0049047627 -0.083850507 -347.98786 0 Loop time of 35.5663 on 1 procs for 996 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 = -347.984308939 -347.987859325 -347.987859325 Force two-norm initial, final = 1.01778 0.000103175 Force max component initial, final = 0.907872 0.000102684 Final line search alpha, max atom move = 1 0.000102684 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.999 | 31.999 | 31.999 | 0.0 | 89.97 Neigh | 1.3844 | 1.3844 | 1.3844 | 0.0 | 3.89 Comm | 0.76618 | 0.76618 | 0.76618 | 0.0 | 2.15 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.018592 | 0.018592 | 0.018592 | 0.0 | 0.05 Other | | 1.397 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 559823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559823 -348.06982 -348.06982 -136.37231 225.00806 -58.162515 -575.96249 -348.06982 0 559900 -348.0719 -348.0719 -6.9917367 -10.898081 -13.885061 3.8079319 -348.0719 0 560000 -348.07198 -348.07198 -2.5389949 -8.0252955 2.984746 -2.5764352 -348.07198 0 560100 -348.07198 -348.07198 -2.487748 -0.26693433 -3.7344965 -3.4618132 -348.07198 0 560200 -348.07198 -348.07198 0.44949108 0.38425965 0.24434523 0.71986837 -348.07198 0 560300 -348.07198 -348.07198 0.17933759 0.73299304 0.063717902 -0.25869819 -348.07198 0 560400 -348.07198 -348.07198 0.043219707 -0.50007196 0.1475343 0.48219678 -348.07198 0 560500 -348.07198 -348.07198 -0.093664986 -0.12040237 0.047297828 -0.20789041 -348.07198 0 560545 -348.07198 -348.07198 0.023229877 -0.0083662403 0.0088034253 0.069252448 -348.07198 0 Loop time of 25.7752 on 1 procs for 722 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 = -348.069815547 -348.071981571 -348.071981571 Force two-norm initial, final = 0.787492 9.20487e-05 Force max component initial, final = 0.705087 8.47881e-05 Final line search alpha, max atom move = 1 8.47881e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.789 | 22.789 | 22.789 | 0.0 | 88.41 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 4.42 Comm | 0.53716 | 0.53716 | 0.53716 | 0.0 | 2.08 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.038364 | 0.038364 | 0.038364 | 0.0 | 0.15 Other | | 1.271 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560545 -348.1212 -348.1212 -79.153006 128.34317 -27.510574 -338.29162 -348.1212 0 560600 -348.12196 -348.12196 -19.28194 -0.14004906 -53.18882 -4.516951 -348.12196 0 560700 -348.12199 -348.12199 1.8444312 -0.99178859 0.37423354 6.1508487 -348.12199 0 560800 -348.122 -348.122 -0.49268519 -0.43859219 -0.51949668 -0.51996671 -348.122 0 560900 -348.122 -348.122 -0.11219629 0.015387391 -0.17436043 -0.17761582 -348.122 0 561000 -348.122 -348.122 -0.011348728 -0.039443557 -0.0543523 0.059749672 -348.122 0 561100 -348.122 -348.122 -0.012282869 -0.0020340941 -0.0047470429 -0.030067471 -348.122 0 561200 -348.122 -348.122 -0.0003376665 0.0022769522 -0.0028793033 -0.00041064836 -348.122 0 561300 -348.122 -348.122 -1.295064e-09 9.1614882e-07 1.0590057e-06 -1.9790397e-06 -348.122 0 561376 -348.122 -348.122 -5.8180969e-08 -1.1354834e-07 2.2338926e-08 -8.3333498e-08 -348.122 0 Loop time of 28.8527 on 1 procs for 831 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 = -348.121202038 -348.121995365 -348.121995365 Force two-norm initial, final = 0.461365 1.76139e-10 Force max component initial, final = 0.414069 1.38954e-10 Final line search alpha, max atom move = 1 1.38954e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.443 | 26.443 | 26.443 | 0.0 | 91.65 Neigh | 0.46971 | 0.46971 | 0.46971 | 0.0 | 1.63 Comm | 0.70525 | 0.70525 | 0.70525 | 0.0 | 2.44 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0019736 | 0.0019736 | 0.0019736 | 0.0 | 0.01 Other | | 1.232 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 561376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561376 -348.13165 -348.13165 -15.255162 13.015222 5.1861922 -63.9669 -348.13165 0 561400 -348.13171 -348.13171 10.335617 13.410955 0.24534846 17.350549 -348.13171 0 561500 -348.13171 -348.13171 2.2721062 2.2369376 1.6324243 2.9469568 -348.13171 0 561600 -348.13172 -348.13172 -0.2746107 1.6414455 -3.2588387 0.79356106 -348.13172 0 561700 -348.13172 -348.13172 -0.53489009 -0.98347451 0.28352293 -0.9047187 -348.13172 0 561800 -348.13172 -348.13172 -0.059825473 -0.18159869 -0.18485468 0.18697694 -348.13172 0 561900 -348.13172 -348.13172 -0.043231822 0.0046826319 0.014537168 -0.14891527 -348.13172 0 561986 -348.13172 -348.13172 0.026999145 -0.00015662512 -0.0017600294 0.082914089 -348.13172 0 Loop time of 21.2807 on 1 procs for 610 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 = -348.131647646 -348.131716969 -348.131716969 Force two-norm initial, final = 0.0885576 0.000101989 Force max component initial, final = 0.0782885 0.000101479 Final line search alpha, max atom move = 1 0.000101479 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.547 | 19.547 | 19.547 | 0.0 | 91.85 Neigh | 0.38655 | 0.38655 | 0.38655 | 0.0 | 1.82 Comm | 0.30261 | 0.30261 | 0.30261 | 0.0 | 1.42 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.01 Other | | 1.043 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561986 -348.09975 -348.09975 51.183387 -107.11265 41.861559 218.80125 -348.09975 0 562000 -348.10005 -348.10005 13.968541 56.526163 41.226668 -55.847208 -348.10005 0 562100 -348.1001 -348.1001 1.267675 1.2779274 1.6606046 0.86449302 -348.1001 0 562200 -348.1001 -348.1001 2.1931986 2.2722894 2.3453244 1.9619821 -348.1001 0 562300 -348.1001 -348.1001 -0.19170874 -0.42595399 -0.045342404 -0.10382982 -348.1001 0 562400 -348.1001 -348.1001 -0.18271488 0.40058686 -0.14728484 -0.80144666 -348.1001 0 562500 -348.1001 -348.1001 -0.32859995 -0.49985706 -0.3281546 -0.15778818 -348.1001 0 562600 -348.1001 -348.1001 -0.015058872 0.036031421 0.064881972 -0.14609001 -348.1001 0 562700 -348.1001 -348.1001 0.57783489 0.53587328 0.37871982 0.81891157 -348.1001 0 562800 -348.1001 -348.1001 -0.0020844289 0.0082582 0.00028801462 -0.014799501 -348.1001 0 562900 -348.1001 -348.1001 0.0030050903 0.0067353699 0.0042859426 -0.0020060415 -348.1001 0 562966 -348.1001 -348.1001 0.0028819534 0.00024153028 0.0023551679 0.0060491619 -348.1001 0 Loop time of 33.373 on 1 procs for 980 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.099752429 -348.100103421 -348.100103421 Force two-norm initial, final = 0.314024 9.06834e-06 Force max component initial, final = 0.267785 7.40304e-06 Final line search alpha, max atom move = 1 7.40304e-06 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.896 | 30.896 | 30.896 | 0.0 | 92.58 Neigh | 0.38767 | 0.38767 | 0.38767 | 0.0 | 1.16 Comm | 0.52102 | 0.52102 | 0.52102 | 0.0 | 1.56 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.059301 | 0.059301 | 0.059301 | 0.0 | 0.18 Other | | 1.509 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 562966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562966 -348.03004 -348.03004 115.80229 -215.32669 74.896863 487.83669 -348.03004 0 563000 -348.03147 -348.03147 -19.324848 6.5849883 -45.115475 -19.444058 -348.03147 0 563100 -348.03155 -348.03155 0.49548639 -2.6016386 -0.15902835 4.2471261 -348.03155 0 563200 -348.03155 -348.03155 1.777717 2.298723 2.4488914 0.58553662 -348.03155 0 563300 -348.03155 -348.03155 0.5897626 0.73541466 0.28384971 0.75002343 -348.03155 0 563400 -348.03155 -348.03155 0.07704907 0.19922404 0.05261892 -0.020695753 -348.03155 0 563500 -348.03155 -348.03155 -0.0064227038 -0.038080059 -0.010283974 0.029095921 -348.03155 0 563600 -348.03155 -348.03155 -0.014250409 -0.018852628 -0.009413123 -0.014485475 -348.03155 0 563700 -348.03155 -348.03155 0.0020673985 0.0034871653 -0.0014047681 0.0041197983 -348.03155 0 563759 -348.03155 -348.03155 -0.0028942222 -0.0017227131 -0.0042607138 -0.0026992398 -348.03155 0 Loop time of 26.1949 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.03004253 -348.031549974 -348.031549974 Force two-norm initial, final = 0.682046 8.33079e-06 Force max component initial, final = 0.597081 5.21504e-06 Final line search alpha, max atom move = 1 5.21504e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.996 | 23.996 | 23.996 | 0.0 | 91.60 Neigh | 0.47556 | 0.47556 | 0.47556 | 0.0 | 1.82 Comm | 0.4774 | 0.4774 | 0.4774 | 0.0 | 1.82 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.01 Other | | 1.244 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 563759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563759 -347.93173 -347.93173 163.16321 -303.25824 99.626774 693.12109 -347.93173 0 563800 -347.93454 -347.93454 -16.406427 -16.088245 -24.192152 -8.9388843 -347.93454 0 563900 -347.93469 -347.93469 -1.2992002 1.3722395 -0.62867996 -4.6411603 -347.93469 0 564000 -347.93469 -347.93469 -0.72028759 -1.0909698 -0.54501227 -0.52488068 -347.93469 0 564100 -347.93469 -347.93469 0.024648801 0.4156006 0.3088156 -0.6504698 -347.93469 0 564200 -347.93469 -347.93469 -0.41752999 -0.59115782 -0.3926266 -0.26880556 -347.93469 0 564300 -347.93469 -347.93469 -0.028691643 -0.011581628 -0.10542232 0.030929018 -347.93469 0 564400 -347.93469 -347.93469 -0.038105864 -0.048402979 -0.05888909 -0.0070255243 -347.93469 0 564500 -347.93469 -347.93469 -0.0042147449 0.014026355 0.00035103274 -0.027021622 -347.93469 0 564560 -347.93469 -347.93469 0.004629522 0.0031613997 -0.0094369459 0.020164112 -347.93469 0 Loop time of 26.4744 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.931729353 -347.934692818 -347.934692818 Force two-norm initial, final = 0.966647 2.77785e-05 Force max component initial, final = 0.84844 2.46794e-05 Final line search alpha, max atom move = 1 2.46794e-05 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.232 | 24.232 | 24.232 | 0.0 | 91.53 Neigh | 0.703 | 0.703 | 0.703 | 0.0 | 2.66 Comm | 0.50316 | 0.50316 | 0.50316 | 0.0 | 1.90 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.022114 | 0.022114 | 0.022114 | 0.0 | 0.08 Other | | 1.013 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564560 -347.81601 -347.81601 194.51895 -363.74789 114.73045 832.57429 -347.81601 0 564600 -347.81999 -347.81999 -6.4126681 -10.869133 22.468721 -30.837592 -347.81999 0 564700 -347.82014 -347.82014 0.018588033 -0.49274559 0.17079361 0.37771608 -347.82014 0 564800 -347.82014 -347.82014 -0.61341498 -1.4067985 -1.3183448 0.88489839 -347.82014 0 564900 -347.82014 -347.82014 0.10241982 -0.026161104 0.1856015 0.14781907 -347.82014 0 565000 -347.82014 -347.82014 -0.14972281 -0.27767767 -0.17163169 0.00014091564 -347.82014 0 565100 -347.82014 -347.82014 0.015176792 0.076005216 0.047923978 -0.078398819 -347.82014 0 565200 -347.82014 -347.82014 0.046857167 0.069759148 0.069514782 0.0012975715 -347.82014 0 565300 -347.82014 -347.82014 0.015695747 -0.0064500053 -0.0030455354 0.05658278 -347.82014 0 565400 -347.82014 -347.82014 0.075861485 0.018398484 0.012390819 0.19679515 -347.82014 0 565458 -347.82014 -347.82014 -0.011703041 0.0016458527 0.0019061327 -0.038661108 -347.82014 0 Loop time of 29.6347 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.816012711 -347.820144807 -347.820144807 Force two-norm initial, final = 1.15963 4.78709e-05 Force max component initial, final = 1.01932 4.7326e-05 Final line search alpha, max atom move = 1 4.7326e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.091 | 27.091 | 27.091 | 0.0 | 91.42 Neigh | 0.61399 | 0.61399 | 0.61399 | 0.0 | 2.07 Comm | 0.53677 | 0.53677 | 0.53677 | 0.0 | 1.81 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.06 Other | | 1.374 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 565458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565458 -347.74872 -347.74872 121.15632 3.8993437 -148.32679 507.89641 -347.74872 0 565500 -347.75016 -347.75016 -6.6540134 -12.848816 -4.3953056 -2.7179183 -347.75016 0 565600 -347.75022 -347.75022 0.46582089 -1.602568 1.7864564 1.2135743 -347.75022 0 565700 -347.75022 -347.75022 -0.23989857 -0.29502168 -0.74168414 0.31701011 -347.75022 0 565800 -347.75022 -347.75022 0.38953161 0.072203264 0.89202026 0.20437131 -347.75022 0 565900 -347.75022 -347.75022 -0.43344528 -0.38570002 -0.97746714 0.062831326 -347.75022 0 566000 -347.75022 -347.75022 -0.2036236 -0.12913324 -0.10483628 -0.37690127 -347.75022 0 566100 -347.75022 -347.75022 0.1315071 0.14088201 0.17998004 0.073659251 -347.75022 0 566200 -347.75022 -347.75022 -0.061827963 -0.092714854 -0.0039776035 -0.088791431 -347.75022 0 566300 -347.75022 -347.75022 -0.12263874 -0.00024996052 -0.20498169 -0.16268457 -347.75022 0 566400 -347.75022 -347.75022 -0.06146592 -0.062435973 -0.05622914 -0.065732648 -347.75022 0 566500 -347.75022 -347.75022 0.0082180487 0.00019068583 0.0029353394 0.021528121 -347.75022 0 566600 -347.75022 -347.75022 -0.013115391 -0.013508287 -0.023912806 -0.0019250789 -347.75022 0 566700 -347.75022 -347.75022 -0.0079326152 -0.010034002 -0.010137895 -0.003625949 -347.75022 0 566800 -347.75022 -347.75022 0.016053823 -0.0044086465 -0.016757176 0.06932729 -347.75022 0 566900 -347.75022 -347.75022 0.029919949 0.03548467 0.032657025 0.021618151 -347.75022 0 567000 -347.75022 -347.75022 0.031525883 0.047675363 0.051582847 -0.0046805608 -347.75022 0 567100 -347.75022 -347.75022 0.019086685 0.036103588 0.035145632 -0.013989165 -347.75022 0 567200 -347.75022 -347.75022 0.01185264 0.022083485 0.02319738 -0.0097229444 -347.75022 0 567300 -347.75022 -347.75022 0.00065534317 0.00088437292 0.0019534025 -0.00087174593 -347.75022 0 567400 -347.75022 -347.75022 -0.017987176 -0.01405906 -0.015127246 -0.024775224 -347.75022 0 567500 -347.75022 -347.75022 0.0026822167 0.0012311986 0.00097049108 0.0058449604 -347.75022 0 567528 -347.75022 -347.75022 0.0032082315 0.0014986586 0.0037940646 0.0043319713 -347.75022 0 Loop time of 67.4339 on 1 procs for 2070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.748717241 -347.750219628 -347.750219628 Force two-norm initial, final = 0.672041 7.32563e-06 Force max component initial, final = 0.621955 5.30434e-06 Final line search alpha, max atom move = 1 5.30434e-06 Iterations, force evaluations = 2070 4139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.971 | 62.971 | 62.971 | 0.0 | 93.38 Neigh | 0.56516 | 0.56516 | 0.56516 | 0.0 | 0.84 Comm | 1.0171 | 1.0171 | 1.0171 | 0.0 | 1.51 Output | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.00 Modify | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.03 Other | | 2.859 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 567528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567528 -347.61504 -347.61504 225.51911 -377.12729 86.057247 967.62738 -347.61504 0 567600 -347.62022 -347.62022 -39.449681 -35.914914 -67.303214 -15.130915 -347.62022 0 567700 -347.62037 -347.62037 -0.35021477 3.3042877 -1.7756313 -2.5793007 -347.62037 0 567800 -347.62037 -347.62037 1.4908476 2.2448628 2.1006583 0.12702183 -347.62037 0 567900 -347.62037 -347.62037 0.13656765 -0.080145459 1.2349933 -0.74514487 -347.62037 0 568000 -347.62037 -347.62037 0.11634081 0.17948323 0.30527382 -0.13573461 -347.62037 0 568100 -347.62037 -347.62037 -0.17877872 -0.3977069 -0.4821726 0.34354332 -347.62037 0 568200 -347.62037 -347.62037 0.042818457 -0.30745861 0.087576663 0.34833732 -347.62037 0 568300 -347.62037 -347.62037 -0.064240489 -0.012074323 -0.020986619 -0.15966052 -347.62037 0 568400 -347.62037 -347.62037 -0.076620412 -0.038385333 -0.033264441 -0.15821146 -347.62037 0 568500 -347.62037 -347.62037 -0.049862893 -0.026646449 -0.025186511 -0.09775572 -347.62037 0 Loop time of 32.81 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.61504229 -347.620372336 -347.620372336 Force two-norm initial, final = 1.32061 0.000128061 Force max component initial, final = 1.18508 0.000119707 Final line search alpha, max atom move = 1 0.000119707 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.793 | 29.793 | 29.793 | 0.0 | 90.81 Neigh | 0.98731 | 0.98731 | 0.98731 | 0.0 | 3.01 Comm | 0.68845 | 0.68845 | 0.68845 | 0.0 | 2.10 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.07 Other | | 1.318 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 123 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 : 568500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568500 -347.49004 -347.49004 218.44916 -374.07195 85.734561 943.68486 -347.49004 0 568600 -347.495 -347.495 11.311703 33.835115 -0.87779482 0.97778967 -347.495 0 568700 -347.49501 -347.49501 0.47874717 1.741977 0.92995135 -1.2356868 -347.49501 0 568800 -347.49501 -347.49501 -0.21718665 -0.63118815 -0.37299168 0.35261986 -347.49501 0 568900 -347.49501 -347.49501 -0.05303351 -0.005291186 -0.027879366 -0.12592998 -347.49501 0 569000 -347.49501 -347.49501 -0.29270536 0.45181958 0.2038855 -1.5338212 -347.49501 0 569100 -347.49501 -347.49501 -0.26068316 -0.35764774 -0.39731033 -0.027091402 -347.49501 0 569200 -347.49501 -347.49501 -0.13895864 -0.07953357 -0.064849401 -0.27249294 -347.49501 0 569300 -347.49501 -347.49501 0.0086852596 0.021655117 0.054244677 -0.049844015 -347.49501 0 569400 -347.49501 -347.49501 -0.035123115 -0.037392915 -0.036247508 -0.031728922 -347.49501 0 569500 -347.49501 -347.49501 0.0016360902 0.0015626068 0.0018897193 0.0014559444 -347.49501 0 569566 -347.49501 -347.49501 -0.0023245225 -0.0013103483 0.0003078131 -0.0059710325 -347.49501 0 Loop time of 35.2292 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.490044559 -347.49501326 -347.49501326 Force two-norm initial, final = 1.29054 8.78608e-06 Force max component initial, final = 1.15606 7.31386e-06 Final line search alpha, max atom move = 1 7.31386e-06 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.499 | 32.499 | 32.499 | 0.0 | 92.25 Neigh | 0.58032 | 0.58032 | 0.58032 | 0.0 | 1.65 Comm | 0.59787 | 0.59787 | 0.59787 | 0.0 | 1.70 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.0022929 | 0.0022929 | 0.0022929 | 0.0 | 0.01 Other | | 1.549 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 569566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569566 -347.37679 -347.37679 200.73045 -344.98213 79.764424 867.40906 -347.37679 0 569600 -347.38068 -347.38068 1.3776661 -0.41013668 -8.4647002 13.007835 -347.38068 0 569700 -347.38092 -347.38092 -6.8854508 3.0961267 -18.30682 -5.4456589 -347.38092 0 569800 -347.38092 -347.38092 -3.3001954 -3.8442271 -2.0333385 -4.0230205 -347.38092 0 569900 -347.38092 -347.38092 -1.1283676 -3.1279645 -0.99216186 0.73502362 -347.38092 0 570000 -347.38092 -347.38092 0.28046991 0.47395626 0.27239073 0.095062721 -347.38092 0 570100 -347.38092 -347.38092 -0.11457488 -0.12460043 -0.13283519 -0.086289006 -347.38092 0 570200 -347.38092 -347.38092 -0.04892838 -0.0023524242 -0.01320931 -0.13122341 -347.38092 0 570249 -347.38092 -347.38092 0.030787239 0.049593124 0.046014136 -0.0032455435 -347.38092 0 Loop time of 22.8978 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.376792887 -347.380922688 -347.380922688 Force two-norm initial, final = 1.18646 8.37317e-05 Force max component initial, final = 1.06289 6.0796e-05 Final line search alpha, max atom move = 1 6.0796e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.057 | 21.057 | 21.057 | 0.0 | 91.96 Neigh | 0.62089 | 0.62089 | 0.62089 | 0.0 | 2.71 Comm | 0.30325 | 0.30325 | 0.30325 | 0.0 | 1.32 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.017842 | 0.017842 | 0.017842 | 0.0 | 0.08 Other | | 0.8988 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 570249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570249 -347.28003 -347.28003 172.97416 -300.33587 70.120715 749.13765 -347.28003 0 570300 -347.28299 -347.28299 3.6032747 1.2564545 -0.97406451 10.527434 -347.28299 0 570400 -347.28308 -347.28308 -1.4921736 -3.3567786 -2.969859 1.8501168 -347.28308 0 570500 -347.28308 -347.28308 1.6485792 6.4730951 1.4163294 -2.9436871 -347.28308 0 570600 -347.28308 -347.28308 -0.40103334 -0.51509179 -0.30730847 -0.38069977 -347.28308 0 570700 -347.28308 -347.28308 -0.12863844 -0.27246392 -0.056681433 -0.056769964 -347.28308 0 570727 -347.28308 -347.28308 -0.0066646079 0.016575307 -0.0059376321 -0.030631499 -347.28308 0 Loop time of 16.1092 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.280034636 -347.283080878 -347.283080878 Force two-norm initial, final = 1.02563 5.22093e-05 Force max component initial, final = 0.918184 3.75405e-05 Final line search alpha, max atom move = 1 3.75405e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.443 | 14.443 | 14.443 | 0.0 | 89.66 Neigh | 0.64259 | 0.64259 | 0.64259 | 0.0 | 3.99 Comm | 0.31749 | 0.31749 | 0.31749 | 0.0 | 1.97 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.02142 | 0.02142 | 0.02142 | 0.0 | 0.13 Other | | 0.6845 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 570727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570727 -347.20296 -347.20296 139.36219 -239.55365 56.502076 601.13815 -347.20296 0 570800 -347.20488 -347.20488 -10.637636 9.4519015 -37.850979 -3.5138307 -347.20488 0 570900 -347.20491 -347.20491 2.1793974 1.1104774 1.0856999 4.342015 -347.20491 0 571000 -347.20491 -347.20491 -1.0687147 0.8453774 -0.011063885 -4.0404576 -347.20491 0 571100 -347.20491 -347.20491 -0.23748978 -0.080161674 -0.10622608 -0.52608159 -347.20491 0 571200 -347.20491 -347.20491 -0.16137486 -0.092956212 -0.035900302 -0.35526807 -347.20491 0 571300 -347.20491 -347.20491 -0.13575792 -0.063769531 -0.16585032 -0.17765392 -347.20491 0 571400 -347.20491 -347.20491 -0.0034400652 0.078159554 -0.025627538 -0.062852212 -347.20491 0 571431 -347.20491 -347.20491 -0.020511177 0.0018210593 -0.0067369782 -0.056617613 -347.20491 0 Loop time of 23.4226 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.202956992 -347.20491023 -347.20491023 Force two-norm initial, final = 0.822273 7.01976e-05 Force max component initial, final = 0.736944 6.94042e-05 Final line search alpha, max atom move = 1 6.94042e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.184 | 21.184 | 21.184 | 0.0 | 90.44 Neigh | 0.77485 | 0.77485 | 0.77485 | 0.0 | 3.31 Comm | 0.42325 | 0.42325 | 0.42325 | 0.0 | 1.81 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.09 Other | | 1.018 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 571431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571431 -347.14771 -347.14771 100.25101 -171.83663 40.849406 431.74026 -347.14771 0 571500 -347.14869 -347.14869 25.262219 40.348386 31.54379 3.8944815 -347.14869 0 571600 -347.14872 -347.14872 0.019980949 0.11179093 0.037129271 -0.08897735 -347.14872 0 571700 -347.14872 -347.14872 -0.31709668 0.72687649 -0.31287527 -1.3652912 -347.14872 0 571800 -347.14872 -347.14872 -0.025615641 -0.05266666 -0.0957513 0.071571037 -347.14872 0 571900 -347.14872 -347.14872 0.040153609 0.030280173 0.034479069 0.055701584 -347.14872 0 572000 -347.14872 -347.14872 0.0013715204 -0.0010273072 0.0036784558 0.0014634126 -347.14872 0 572100 -347.14872 -347.14872 -0.00045378113 -0.00015367685 -0.0030116938 0.0018040272 -347.14872 0 572168 -347.14872 -347.14872 -0.0014095203 -0.0013553376 -0.0019443874 -0.00092883601 -347.14872 0 Loop time of 24.1381 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.147705424 -347.148719755 -347.148719755 Force two-norm initial, final = 0.590614 4.37851e-06 Force max component initial, final = 0.529369 2.38427e-06 Final line search alpha, max atom move = 1 2.38427e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 91.97 Neigh | 0.33018 | 0.33018 | 0.33018 | 0.0 | 1.37 Comm | 0.4961 | 0.4961 | 0.4961 | 0.0 | 2.06 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016561 | 0.0016561 | 0.0016561 | 0.0 | 0.01 Other | | 1.11 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 572168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572168 -347.11555 -347.11555 58.37546 -100.49792 23.268311 252.35598 -347.11555 0 572200 -347.11589 -347.11589 29.659456 14.204485 44.18795 30.585934 -347.11589 0 572300 -347.11591 -347.11591 1.4972029 2.6064409 1.7462577 0.13891 -347.11591 0 572400 -347.11591 -347.11591 -0.22435871 -0.71593277 -0.87991618 0.92277284 -347.11591 0 572500 -347.11591 -347.11591 0.10090284 -0.72814302 0.12791463 0.9029369 -347.11591 0 572600 -347.11591 -347.11591 -0.017495086 -0.14778157 -0.11340416 0.20870047 -347.11591 0 572700 -347.11591 -347.11591 0.10398682 0.25528795 0.23601775 -0.17934525 -347.11591 0 572800 -347.11591 -347.11591 0.02249833 0.032468949 0.029178707 0.0058473356 -347.11591 0 572900 -347.11591 -347.11591 0.0073968748 0.0042855507 0.0058765269 0.012028547 -347.11591 0 573000 -347.11591 -347.11591 -0.0031160374 -0.0032485666 -0.0039007086 -0.0021988369 -347.11591 0 573100 -347.11591 -347.11591 0.00092495518 0.0015236444 0.0018761528 -0.00062493171 -347.11591 0 573200 -347.11591 -347.11591 -8.6933113e-05 -0.00037731692 -0.00061922658 0.00073574416 -347.11591 0 573300 -347.11591 -347.11591 -7.1010204e-07 -6.0591486e-07 -6.3664424e-07 -8.8774701e-07 -347.11591 0 573400 -347.11591 -347.11591 4.1179052e-09 2.2710359e-08 1.3306263e-08 -2.3662907e-08 -347.11591 0 573500 -347.11591 -347.11591 -5.5432091e-09 -5.1624922e-09 -9.706308e-09 -1.7608271e-09 -347.11591 0 573600 -347.11591 -347.11591 -1.1718344e-09 -3.6242406e-09 -1.0428471e-09 1.1515847e-09 -347.11591 0 573700 -347.11591 -347.11591 -2.54179e-10 3.2287142e-09 1.459721e-09 -5.4509722e-09 -347.11591 0 573708 -347.11591 -347.11591 1.7987739e-09 6.8797889e-09 -9.9517035e-10 -4.8829705e-10 -347.11591 0 Loop time of 50.0143 on 1 procs for 1540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.115551211 -347.115907226 -347.115907226 Force two-norm initial, final = 0.345414 8.74401e-12 Force max component initial, final = 0.30946 8.43762e-12 Final line search alpha, max atom move = 1 8.43762e-12 Iterations, force evaluations = 1540 3080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.638 | 46.638 | 46.638 | 0.0 | 93.25 Neigh | 0.37579 | 0.37579 | 0.37579 | 0.0 | 0.75 Comm | 0.69934 | 0.69934 | 0.69934 | 0.0 | 1.40 Output | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.00 Modify | 0.0033402 | 0.0033402 | 0.0033402 | 0.0 | 0.01 Other | | 2.297 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 573708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573708 -347.10716 -347.10716 15.148247 -27.384044 5.9996299 66.829155 -347.10716 0 573800 -347.1072 -347.1072 -1.1535411 -1.8602197 -2.6034158 1.003012 -347.1072 0 573900 -347.1072 -347.1072 0.44875766 0.21609309 1.3976186 -0.26743867 -347.1072 0 574000 -347.1072 -347.1072 0.0090042248 0.85120808 0.11688643 -0.94108184 -347.1072 0 574100 -347.1072 -347.1072 0.018690132 0.054881049 0.017629177 -0.016439829 -347.1072 0 574200 -347.1072 -347.1072 -0.0018600679 0.010090862 0.014119826 -0.029790892 -347.1072 0 574300 -347.1072 -347.1072 0.0070159202 -0.0027975754 0.0036216275 0.020223708 -347.1072 0 574400 -347.1072 -347.1072 0.014255373 0.007782626 0.0066902941 0.028293199 -347.1072 0 574500 -347.1072 -347.1072 2.4597167e-06 -1.1288043e-05 -9.5665765e-05 0.00011433296 -347.1072 0 574541 -347.1072 -347.1072 -8.1032173e-06 -5.5852822e-06 -6.1365229e-06 -1.2587847e-05 -347.1072 0 Loop time of 26.9487 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.107160084 -347.107198909 -347.107198909 Force two-norm initial, final = 0.0933732 1.86255e-08 Force max component initial, final = 0.0819577 1.54373e-08 Final line search alpha, max atom move = 1 1.54373e-08 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.087 | 25.087 | 25.087 | 0.0 | 93.09 Neigh | 0.068887 | 0.068887 | 0.068887 | 0.0 | 0.26 Comm | 0.54985 | 0.54985 | 0.54985 | 0.0 | 2.04 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 1.241 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 574541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574541 -347.12269 -347.12269 -25.895244 48.545071 -9.7380286 -116.49277 -347.12269 0 574600 -347.12277 -347.12277 -7.9647584 -2.0200797 -10.260961 -11.613235 -347.12277 0 574700 -347.12278 -347.12278 -0.14187497 0.68417874 -0.33256348 -0.77724018 -347.12278 0 574800 -347.12278 -347.12278 0.31833158 -0.25911385 -0.10978916 1.3238977 -347.12278 0 574900 -347.12278 -347.12278 0.017037586 -0.045544607 0.082290601 0.014366764 -347.12278 0 575000 -347.12278 -347.12278 -0.1125208 -0.082226265 -0.13494243 -0.12039371 -347.12278 0 575100 -347.12278 -347.12278 0.0021851651 -0.0099101273 -0.00021836909 0.016683992 -347.12278 0 575200 -347.12278 -347.12278 5.047275e-06 0.00016026182 1.2459592e-05 -0.00015757959 -347.12278 0 575222 -347.12278 -347.12278 0.00013149303 0.00021069293 0.00015779108 2.5995083e-05 -347.12278 0 Loop time of 21.9933 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.122688486 -347.122777663 -347.122777663 Force two-norm initial, final = 0.1611 3.25083e-07 Force max component initial, final = 0.142867 2.58379e-07 Final line search alpha, max atom move = 1 2.58379e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 91.58 Neigh | 0.14602 | 0.14602 | 0.14602 | 0.0 | 0.66 Comm | 0.48005 | 0.48005 | 0.48005 | 0.0 | 2.18 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 1.224 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 575222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575222 -347.16181 -347.16181 -68.986093 117.17548 -26.997522 -297.13624 -347.16181 0 575300 -347.1623 -347.1623 3.1020492 1.896496 3.0433822 4.3662695 -347.1623 0 575400 -347.16231 -347.16231 -7.5243732 -4.8151916 -7.383328 -10.3746 -347.16231 0 575500 -347.16231 -347.16231 0.42089691 1.1248739 -1.6429877 1.7808045 -347.16231 0 575600 -347.16231 -347.16231 -0.2580148 -0.19747148 -0.23582754 -0.34074537 -347.16231 0 575700 -347.16231 -347.16231 -0.21927674 -0.24666162 -0.071902059 -0.33926652 -347.16231 0 575800 -347.16231 -347.16231 -0.12516126 -0.089434051 -0.27132529 -0.014724451 -347.16231 0 575900 -347.16231 -347.16231 0.045924955 -0.015692986 0.0031384289 0.15032942 -347.16231 0 575945 -347.16231 -347.16231 0.00044001164 0.0023558429 0.002247317 -0.003283125 -347.16231 0 Loop time of 24.8783 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.161808863 -347.162307968 -347.162307968 Force two-norm initial, final = 0.405914 9.73964e-06 Force max component initial, final = 0.364396 4.0264e-06 Final line search alpha, max atom move = 1 4.0264e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.13 | 22.13 | 22.13 | 0.0 | 88.95 Neigh | 1.1392 | 1.1392 | 1.1392 | 0.0 | 4.58 Comm | 0.45276 | 0.45276 | 0.45276 | 0.0 | 1.82 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.01 Other | | 1.154 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51960 ave 51960 max 51960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51960 Ave neighs/atom = 447.931 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 : 575945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575945 -347.22365 -347.22365 -107.07171 185.45106 -42.3348 -464.3314 -347.22365 0 576000 -347.22484 -347.22484 -1.5414995 2.8158194 -8.4380695 0.9977517 -347.22484 0 576100 -347.22487 -347.22487 6.4385003 10.825038 10.01093 -1.5204679 -347.22487 0 576200 -347.22487 -347.22487 -2.3635594 0.46929966 -6.3477544 -1.2122234 -347.22487 0 576300 -347.22487 -347.22487 -0.064914968 -0.17219579 -0.055113688 0.032564577 -347.22487 0 576400 -347.22487 -347.22487 -0.045853241 0.23884932 0.27531941 -0.65172845 -347.22487 0 576500 -347.22487 -347.22487 0.014376284 -0.12745851 0.038970575 0.13161679 -347.22487 0 576600 -347.22487 -347.22487 0.13945698 0.15184246 0.20631056 0.060217922 -347.22487 0 576688 -347.22487 -347.22487 0.0043333289 0.0040816257 0.0039660631 0.0049522979 -347.22487 0 Loop time of 25.1919 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.22365451 -347.224874018 -347.224874018 Force two-norm initial, final = 0.635148 9.94932e-06 Force max component initial, final = 0.569385 6.07302e-06 Final line search alpha, max atom move = 1 6.07302e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.655 | 22.655 | 22.655 | 0.0 | 89.93 Neigh | 0.98694 | 0.98694 | 0.98694 | 0.0 | 3.92 Comm | 0.54333 | 0.54333 | 0.54333 | 0.0 | 2.16 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.01 Other | | 1.004 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 576688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576688 -347.30669 -347.30669 -141.4815 246.01805 -55.44799 -615.01457 -347.30669 0 576700 -347.30846 -347.30846 17.78109 55.934466 -16.06877 13.477575 -347.30846 0 576800 -347.30885 -347.30885 -1.4058528 -0.34066328 -2.488766 -1.3881292 -347.30885 0 576900 -347.30886 -347.30886 1.1323096 3.5583015 0.89338922 -1.054762 -347.30886 0 577000 -347.30886 -347.30886 0.28082439 0.1837685 0.15217668 0.50652797 -347.30886 0 577100 -347.30886 -347.30886 -0.49139497 -0.83817762 -0.058102134 -0.57790516 -347.30886 0 577200 -347.30886 -347.30886 -0.10604949 -0.081785293 -0.18456786 -0.051795312 -347.30886 0 577300 -347.30886 -347.30886 -0.038345903 -0.061326765 -0.039842676 -0.013868268 -347.30886 0 577400 -347.30886 -347.30886 0.035458432 0.062647131 0.069683433 -0.025955268 -347.30886 0 577500 -347.30886 -347.30886 1.1342947e-05 0.0013151296 -0.00090495338 -0.00037614734 -347.30886 0 577600 -347.30886 -347.30886 -9.4327576e-07 -1.0209121e-06 7.2769598e-06 -9.0858751e-06 -347.30886 0 577692 -347.30886 -347.30886 -1.1686985e-09 -5.5124304e-10 -8.6649504e-10 -2.0883575e-09 -347.30886 0 Loop time of 33.2836 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.306691925 -347.308858789 -347.308858789 Force two-norm initial, final = 0.841365 5.64781e-12 Force max component initial, final = 0.754054 2.56065e-12 Final line search alpha, max atom move = 1 2.56065e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.351 | 30.351 | 30.351 | 0.0 | 91.19 Neigh | 0.91387 | 0.91387 | 0.91387 | 0.0 | 2.75 Comm | 0.56941 | 0.56941 | 0.56941 | 0.0 | 1.71 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.07 Other | | 1.426 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577692 -347.40845 -347.40845 -171.10688 296.32901 -67.213448 -742.43622 -347.40845 0 577700 -347.41063 -347.41063 -32.064813 -41.040265 17.23321 -72.387384 -347.41063 0 577800 -347.41165 -347.41165 2.8686525 2.3123044 3.0011742 3.2924788 -347.41165 0 577900 -347.41167 -347.41167 0.85977349 2.6123889 -0.10721635 0.074147863 -347.41167 0 578000 -347.41167 -347.41167 0.92091275 2.2447779 -0.62796542 1.1459258 -347.41167 0 578100 -347.41167 -347.41167 -0.18573785 -0.25254515 -0.060582357 -0.24408603 -347.41167 0 578200 -347.41167 -347.41167 -0.032002834 -0.10341961 -0.11408313 0.12149423 -347.41167 0 578300 -347.41167 -347.41167 -0.023658006 0.021636972 0.018619315 -0.11123031 -347.41167 0 578400 -347.41167 -347.41167 0.01963297 0.030820385 0.0064030679 0.021675458 -347.41167 0 578500 -347.41167 -347.41167 -0.0015041242 -0.0013672078 -0.0014927166 -0.0016524481 -347.41167 0 578600 -347.41167 -347.41167 0.00018395389 0.00033429264 0.00017934195 3.8227095e-05 -347.41167 0 578700 -347.41167 -347.41167 -1.8807368e-06 -3.7544971e-06 -5.2629115e-06 3.3751981e-06 -347.41167 0 578758 -347.41167 -347.41167 2.1065665e-06 1.9473733e-06 2.4016144e-06 1.9707117e-06 -347.41167 0 Loop time of 35.2224 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.408450078 -347.411666504 -347.411666504 Force two-norm initial, final = 1.01554 4.65809e-09 Force max component initial, final = 0.910114 2.94361e-09 Final line search alpha, max atom move = 1 2.94361e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.351 | 32.351 | 32.351 | 0.0 | 91.85 Neigh | 0.89353 | 0.89353 | 0.89353 | 0.0 | 2.54 Comm | 0.48044 | 0.48044 | 0.48044 | 0.0 | 1.36 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0023468 | 0.0023468 | 0.0023468 | 0.0 | 0.01 Other | | 1.494 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 578758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578758 -347.52529 -347.52529 -195.47003 330.28935 -77.365082 -839.33435 -347.52529 0 578800 -347.52922 -347.52922 -2.4781064 40.499383 -9.872841 -38.060861 -347.52922 0 578900 -347.52946 -347.52946 -5.9503535 -7.8238953 4.0369153 -14.06408 -347.52946 0 579000 -347.52948 -347.52948 0.82734844 1.0902549 -0.50266243 1.8944529 -347.52948 0 579100 -347.52948 -347.52948 -0.043661627 0.91365997 -1.4426616 0.39801679 -347.52948 0 579200 -347.52948 -347.52948 0.1689075 0.19849227 -1.0437999 1.3520302 -347.52948 0 579300 -347.52948 -347.52948 0.38240772 0.42556844 1.3379189 -0.61626419 -347.52948 0 579400 -347.52948 -347.52948 -0.016469436 -0.2352905 0.27896013 -0.093077937 -347.52948 0 579500 -347.52948 -347.52948 0.031115331 0.028286464 0.036350784 0.028708746 -347.52948 0 579600 -347.52948 -347.52948 0.063172266 0.12916344 0.034106678 0.026246681 -347.52948 0 579700 -347.52948 -347.52948 0.00038342734 0.00046878248 0.00026972597 0.00041177357 -347.52948 0 579718 -347.52948 -347.52948 5.0689542e-05 0.00023783738 -0.00023242996 0.0001466612 -347.52948 0 Loop time of 32.2887 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.525286187 -347.529482647 -347.529482647 Force two-norm initial, final = 1.14633 6.45274e-07 Force max component initial, final = 1.02867 2.91355e-07 Final line search alpha, max atom move = 1 2.91355e-07 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.272 | 29.272 | 29.272 | 0.0 | 90.66 Neigh | 1.2096 | 1.2096 | 1.2096 | 0.0 | 3.75 Comm | 0.45861 | 0.45861 | 0.45861 | 0.0 | 1.42 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0021198 | 0.0021198 | 0.0021198 | 0.0 | 0.01 Other | | 1.346 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 124 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579718 -347.65199 -347.65199 -207.4141 349.79661 -80.075574 -891.96334 -347.65199 0 579800 -347.65679 -347.65679 5.350784 12.377797 -6.5922593 10.266815 -347.65679 0 579900 -347.65686 -347.65686 -0.58570219 -2.327044 -0.0025350569 0.57247245 -347.65686 0 580000 -347.65686 -347.65686 -0.71546444 0.75223023 -0.77708811 -2.1215354 -347.65686 0 580100 -347.65686 -347.65686 -0.20811923 -0.37578823 0.065703102 -0.31427257 -347.65686 0 580200 -347.65686 -347.65686 0.075173487 0.098009254 -0.061188044 0.18869925 -347.65686 0 580300 -347.65686 -347.65686 -0.098149007 0.13243311 -0.20014771 -0.22673243 -347.65686 0 580400 -347.65686 -347.65686 -0.552051 -0.98257103 -0.29137249 -0.38220949 -347.65686 0 580500 -347.65686 -347.65686 0.009888063 0.057742325 0.1012247 -0.12930283 -347.65686 0 580600 -347.65686 -347.65686 -0.006829313 -0.061565371 -0.045950973 0.087028405 -347.65686 0 580700 -347.65686 -347.65686 0.020352882 0.0010642706 -0.006205453 0.066199827 -347.65686 0 580800 -347.65686 -347.65686 0.0032840034 0.011878047 0.0071608292 -0.0091868657 -347.65686 0 580900 -347.65686 -347.65686 -0.0090979633 -0.003821072 -0.010317702 -0.013155115 -347.65686 0 581000 -347.65686 -347.65686 0.00053890601 0.00042271761 0.0028595123 -0.0016655119 -347.65686 0 581100 -347.65686 -347.65686 -0.0020383994 -0.0017526479 -0.0033534299 -0.0010091204 -347.65686 0 581200 -347.65686 -347.65686 -5.9397821e-07 -5.9071007e-07 -6.0566571e-07 -5.8555886e-07 -347.65686 0 Loop time of 48.5934 on 1 procs for 1482 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.651986168 -347.656857074 -347.656857074 Force two-norm initial, final = 1.21796 2.09132e-09 Force max component initial, final = 1.0929 7.41994e-10 Final line search alpha, max atom move = 1 7.41994e-10 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.883 | 44.883 | 44.883 | 0.0 | 92.36 Neigh | 0.64319 | 0.64319 | 0.64319 | 0.0 | 1.32 Comm | 0.76735 | 0.76735 | 0.76735 | 0.0 | 1.58 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.00 Modify | 0.044017 | 0.044017 | 0.044017 | 0.0 | 0.09 Other | | 2.256 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581200 -347.78145 -347.78145 -210.08781 346.34806 -78.164944 -898.44654 -347.78145 0 581300 -347.78637 -347.78637 -7.1087064 -31.754626 -4.6796693 15.108176 -347.78637 0 581400 -347.78648 -347.78648 -0.017440475 -7.2838168 -0.52346128 7.7549566 -347.78648 0 581500 -347.78648 -347.78648 0.32110168 0.50199155 0.17662745 0.28468603 -347.78648 0 581600 -347.78648 -347.78648 0.2220057 0.075937324 0.38070397 0.20937581 -347.78648 0 581700 -347.78648 -347.78648 0.10665024 0.6656839 -0.7440016 0.39826842 -347.78648 0 581800 -347.78648 -347.78648 0.13942187 0.10776477 0.2796747 0.030826132 -347.78648 0 581900 -347.78648 -347.78648 -0.136826 -0.15134086 -0.21633343 -0.042803719 -347.78648 0 582000 -347.78648 -347.78648 0.09589471 0.1298801 0.11585582 0.041948208 -347.78648 0 582100 -347.78648 -347.78648 0.039840055 0.061252478 0.065158203 -0.0068905148 -347.78648 0 582200 -347.78648 -347.78648 0.029879243 0.052863743 0.051956839 -0.015182852 -347.78648 0 582300 -347.78648 -347.78648 -0.005598292 -0.021110192 -0.02364938 0.027964696 -347.78648 0 582400 -347.78648 -347.78648 -0.002030393 -0.0020825717 -0.0021009542 -0.0019076531 -347.78648 0 582403 -347.78648 -347.78648 0.0084060811 0.0073765854 0.0075919788 0.010249679 -347.78648 0 Loop time of 40.0765 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.781452316 -347.786477999 -347.786477999 Force two-norm initial, final = 1.22415 1.84828e-05 Force max component initial, final = 1.10056 1.25574e-05 Final line search alpha, max atom move = 1 1.25574e-05 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.703 | 36.703 | 36.703 | 0.0 | 91.58 Neigh | 1.0519 | 1.0519 | 1.0519 | 0.0 | 2.62 Comm | 0.58152 | 0.58152 | 0.58152 | 0.0 | 1.45 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.06 Other | | 1.717 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 582403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582403 -347.9046 -347.9046 -198.07483 317.49344 -67.893536 -843.82439 -347.9046 0 582500 -347.90897 -347.90897 24.653401 62.627131 7.0365248 4.2965466 -347.90897 0 582600 -347.90911 -347.90911 0.84436317 -0.75207756 2.5297145 0.75545258 -347.90911 0 582700 -347.90911 -347.90911 -2.3651739 -3.1992721 -0.85136431 -3.0448853 -347.90911 0 582800 -347.90911 -347.90911 0.15070651 -0.58219443 0.42570357 0.6086104 -347.90911 0 582900 -347.90911 -347.90911 0.027444712 0.26166793 -0.035045266 -0.14428852 -347.90911 0 583000 -347.90911 -347.90911 -0.067226294 0.11672478 -0.32785521 0.0094515498 -347.90911 0 583100 -347.90911 -347.90911 0.019479698 0.10485417 -0.042951823 -0.0034632562 -347.90911 0 583200 -347.90911 -347.90911 0.0044814506 0.045739722 -0.012811757 -0.019483614 -347.90911 0 583300 -347.90911 -347.90911 -0.004210933 -0.018330785 0.015745822 -0.010047836 -347.90911 0 583400 -347.90911 -347.90911 -0.010268146 5.4218492e-05 0.0031982587 -0.034056915 -347.90911 0 583462 -347.90911 -347.90911 -0.001143441 -0.0018664636 -0.0011875767 -0.00037628284 -347.90911 0 Loop time of 35.9744 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.904599813 -347.909109944 -347.909109944 Force two-norm initial, final = 1.14611 2.92032e-06 Force max component initial, final = 1.03339 2.28465e-06 Final line search alpha, max atom move = 1 2.28465e-06 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.279 | 32.279 | 32.279 | 0.0 | 89.73 Neigh | 1.5034 | 1.5034 | 1.5034 | 0.0 | 4.18 Comm | 0.6715 | 0.6715 | 0.6715 | 0.0 | 1.87 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 0.01 Other | | 1.518 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 159 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 : 583462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583462 -348.01083 -348.01083 -168.18335 260.66155 -49.728349 -715.48325 -348.01083 0 583500 -348.01397 -348.01397 -8.6869423 18.45665 -7.6546245 -36.862853 -348.01397 0 583600 -348.01415 -348.01415 -2.8756343 -6.1578035 -2.0579931 -0.41110617 -348.01415 0 583700 -348.01415 -348.01415 -0.51531466 -1.044622 0.58768763 -1.0890096 -348.01415 0 583800 -348.01415 -348.01415 0.13212315 0.25643057 0.15777837 -0.017839495 -348.01415 0 583900 -348.01415 -348.01415 -0.28844991 -0.3879113 -0.28571152 -0.19172691 -348.01415 0 584000 -348.01415 -348.01415 0.15467626 0.19468946 0.19378253 0.075556774 -348.01415 0 584031 -348.01415 -348.01415 -0.025686631 0.027045072 0.044405989 -0.14851095 -348.01415 0 Loop time of 19.5556 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.010834256 -348.014153365 -348.014153365 Force two-norm initial, final = 0.968271 0.000195212 Force max component initial, final = 0.876014 0.000181858 Final line search alpha, max atom move = 1 0.000181858 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.684 | 17.684 | 17.684 | 0.0 | 90.43 Neigh | 0.77499 | 0.77499 | 0.77499 | 0.0 | 3.96 Comm | 0.28888 | 0.28888 | 0.28888 | 0.0 | 1.48 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.09 Other | | 0.7899 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 584031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584031 -348.08919 -348.08919 -124.69124 174.92079 -23.277283 -525.71723 -348.08919 0 584100 -348.09089 -348.09089 6.5487121 -11.392043 33.40154 -2.3633603 -348.09089 0 584200 -348.09099 -348.09099 -1.0465258 -1.2983645 -0.81852017 -1.0226928 -348.09099 0 584300 -348.09099 -348.09099 0.12741781 -0.88542899 -1.3424192 2.6101017 -348.09099 0 584400 -348.09099 -348.09099 0.039741564 -0.029892684 0.19316136 -0.044043979 -348.09099 0 584500 -348.09099 -348.09099 -0.23969217 -0.34703277 -0.13525147 -0.23679226 -348.09099 0 584600 -348.09099 -348.09099 -0.095424024 -0.083610049 -0.054111347 -0.14855068 -348.09099 0 584700 -348.09099 -348.09099 0.0083157055 0.011935258 -0.0084551002 0.021466959 -348.09099 0 584800 -348.09099 -348.09099 0.0030827216 0.0050581432 0.011728927 -0.0075389053 -348.09099 0 584900 -348.09099 -348.09099 0.0045760461 0.0051630299 0.0036382301 0.0049268782 -348.09099 0 585000 -348.09099 -348.09099 0.00016540058 0.00056723655 -0.0012095886 0.0011385537 -348.09099 0 585100 -348.09099 -348.09099 -0.00027276112 -0.0031275112 0.0044326254 -0.0021233976 -348.09099 0 585200 -348.09099 -348.09099 2.8346337e-07 -1.4611531e-07 -1.5953926e-07 1.1560447e-06 -348.09099 0 585254 -348.09099 -348.09099 -4.9197834e-09 -2.2007891e-09 -4.4279621e-09 -8.130599e-09 -348.09099 0 Loop time of 40.3061 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.089186895 -348.090993892 -348.090993892 Force two-norm initial, final = 0.704334 1.97683e-11 Force max component initial, final = 0.643544 9.95397e-12 Final line search alpha, max atom move = 1 9.95397e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.201 | 37.201 | 37.201 | 0.0 | 92.30 Neigh | 0.87567 | 0.87567 | 0.87567 | 0.0 | 2.17 Comm | 0.64153 | 0.64153 | 0.64153 | 0.0 | 1.59 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0026438 | 0.0026438 | 0.0026438 | 0.0 | 0.01 Other | | 1.584 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 585254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585254 -348.13044 -348.13044 -64.632438 68.33077 8.6173451 -270.84543 -348.13044 0 585300 -348.13093 -348.13093 7.2510875 9.8662816 9.1427161 2.7442649 -348.13093 0 585400 -348.13096 -348.13096 3.3127319 0.022783618 1.9931119 7.9223003 -348.13096 0 585500 -348.13096 -348.13096 0.58125688 0.059206579 1.0041994 0.6803647 -348.13096 0 585600 -348.13096 -348.13096 0.048121863 0.113472 -0.13356389 0.16445748 -348.13096 0 585668 -348.13096 -348.13096 0.0060765693 -0.063067961 -0.038610367 0.11990804 -348.13096 0 Loop time of 14.4962 on 1 procs for 414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.130444176 -348.130961377 -348.130961377 Force two-norm initial, final = 0.356784 0.000182361 Force max component initial, final = 0.331503 0.000146771 Final line search alpha, max atom move = 1 0.000146771 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 86.53 Neigh | 0.96964 | 0.96964 | 0.96964 | 0.0 | 6.69 Comm | 0.2593 | 0.2593 | 0.2593 | 0.0 | 1.79 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.7226 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 585668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585668 -348.12956 -348.12956 0.98846127 -51.000507 44.987612 8.9782788 -348.12956 0 585700 -348.1296 -348.1296 -0.15123746 -2.8406467 5.2056196 -2.8186852 -348.1296 0 585800 -348.1296 -348.1296 -0.93473701 -3.0108887 -1.2905679 1.4972456 -348.1296 0 585900 -348.1296 -348.1296 0.24787382 0.86576764 0.66533768 -0.78748387 -348.1296 0 586000 -348.1296 -348.1296 -5.6937866e-05 -0.026908151 -0.55330571 0.58004305 -348.1296 0 586100 -348.1296 -348.1296 -0.031032109 -0.052024585 -0.017117066 -0.023954676 -348.1296 0 586200 -348.1296 -348.1296 -0.00041032869 0.0034354705 0.01115938 -0.015825837 -348.1296 0 586300 -348.1296 -348.1296 0.0076434017 0.017387358 0.01541358 -0.009870733 -348.1296 0 586400 -348.1296 -348.1296 -4.5833112e-06 0.00021793554 0.00026362033 -0.0004953058 -348.1296 0 586493 -348.1296 -348.1296 -4.3902825e-07 -4.0709042e-07 -6.1408047e-07 -2.9591384e-07 -348.1296 0 Loop time of 26.8432 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.129557065 -348.129602212 -348.129602212 Force two-norm initial, final = 0.0890256 9.78233e-10 Force max component initial, final = 0.0624182 7.51532e-10 Final line search alpha, max atom move = 1 7.51532e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 93.79 Neigh | 0.083754 | 0.083754 | 0.083754 | 0.0 | 0.31 Comm | 0.40783 | 0.40783 | 0.40783 | 0.0 | 1.52 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.08 Other | | 1.153 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586493 -348.08731 -348.08731 68.360846 -167.70194 80.806604 291.97788 -348.08731 0 586500 -348.0877 -348.0877 -30.999899 -89.74615 -29.906479 26.652932 -348.0877 0 586600 -348.08789 -348.08789 1.5305916 1.7608563 -3.7093455 6.5402639 -348.08789 0 586700 -348.08789 -348.08789 1.1704992 1.3369072 2.584944 -0.41035364 -348.08789 0 586800 -348.0879 -348.0879 0.44002519 0.12163643 1.8375256 -0.6390865 -348.0879 0 586900 -348.0879 -348.0879 -0.013862716 0.039913583 0.0026022783 -0.084104009 -348.0879 0 587000 -348.0879 -348.0879 -0.037134918 -0.060245928 -0.054335429 0.0031766044 -348.0879 0 587100 -348.0879 -348.0879 -0.027131094 -0.036316779 -0.029962191 -0.01511431 -348.0879 0 587200 -348.0879 -348.0879 0.00097320506 0.00099885798 0.00093648184 0.00098427535 -348.0879 0 587224 -348.0879 -348.0879 2.8090368e-05 0.0014182058 -0.0014296258 9.569118e-05 -348.0879 0 Loop time of 23.9635 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.087307088 -348.087896216 -348.087896216 Force two-norm initial, final = 0.437466 2.8195e-06 Force max component initial, final = 0.357344 1.74967e-06 Final line search alpha, max atom move = 1 1.74967e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.12 | 22.12 | 22.12 | 0.0 | 92.31 Neigh | 0.42494 | 0.42494 | 0.42494 | 0.0 | 1.77 Comm | 0.33672 | 0.33672 | 0.33672 | 0.0 | 1.41 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.09 Other | | 1.06 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 587224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587224 -348.01017 -348.01017 128.33985 -266.60047 109.79336 541.82666 -348.01017 0 587300 -348.01196 -348.01196 -24.969377 -43.383206 -8.2727156 -23.25221 -348.01196 0 587400 -348.01201 -348.01201 -2.5202479 -2.9854005 -2.0352416 -2.5401018 -348.01201 0 587500 -348.01201 -348.01201 -0.52679554 0.41445529 -1.2658321 -0.72900983 -348.01201 0 587600 -348.01201 -348.01201 -0.15930595 -0.1956935 -0.20830882 -0.073915541 -348.01201 0 587700 -348.01201 -348.01201 -0.079057537 -0.025800667 0.0035361546 -0.2149081 -348.01201 0 587800 -348.01201 -348.01201 -0.060921203 -0.0056263993 0.013083533 -0.19022074 -348.01201 0 587900 -348.01201 -348.01201 -0.045367735 -0.0039681096 -0.005600728 -0.12653437 -348.01201 0 588000 -348.01201 -348.01201 -0.012715694 -3.2879958e-06 -0.014872425 -0.023271368 -348.01201 0 588100 -348.01201 -348.01201 -0.00096777517 -0.0075658022 -0.0014010642 0.0060635409 -348.01201 0 588200 -348.01201 -348.01201 0.0002698389 0.0004635322 0.00014498016 0.00020100434 -348.01201 0 588300 -348.01201 -348.01201 -1.8986782e-05 -1.8916792e-05 -1.8834962e-05 -1.9208592e-05 -348.01201 0 588400 -348.01201 -348.01201 1.3604243e-07 1.3981998e-07 1.5765958e-07 1.1064772e-07 -348.01201 0 588437 -348.01201 -348.01201 -3.3745511e-08 -2.0424043e-08 -4.1980866e-08 -3.8831623e-08 -348.01201 0 Loop time of 39.9006 on 1 procs for 1213 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.010166174 -348.012014417 -348.012014417 Force two-norm initial, final = 0.775956 8.17015e-11 Force max component initial, final = 0.663176 5.13844e-11 Final line search alpha, max atom move = 1 5.13844e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.574 | 36.574 | 36.574 | 0.0 | 91.66 Neigh | 0.92106 | 0.92106 | 0.92106 | 0.0 | 2.31 Comm | 0.60597 | 0.60597 | 0.60597 | 0.0 | 1.52 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.00267 | 0.00267 | 0.00267 | 0.0 | 0.01 Other | | 1.796 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588437 -347.90837 -347.90837 168.12967 -343.96717 128.84605 719.51012 -347.90837 0 588500 -347.91149 -347.91149 -6.1906979 -2.7440756 -7.6705882 -8.15743 -347.91149 0 588600 -347.91155 -347.91155 -1.4361259 -1.4891432 -0.83003195 -1.9892026 -347.91155 0 588700 -347.91156 -347.91156 -1.0212487 0.35878109 -1.4467921 -1.9757352 -347.91156 0 588800 -347.91156 -347.91156 0.13812644 0.12025671 0.021139589 0.27298303 -347.91156 0 588900 -347.91156 -347.91156 -0.04873449 0.056545068 -0.062082679 -0.14066586 -347.91156 0 589000 -347.91156 -347.91156 -0.0066579146 0.020014416 -0.010697705 -0.029290454 -347.91156 0 589100 -347.91156 -347.91156 0.00029925188 0.00085056904 -0.0014933076 0.0015404941 -347.91156 0 589200 -347.91156 -347.91156 0.00039733908 0.0016381566 0.00013802806 -0.00058416746 -347.91156 0 589257 -347.91156 -347.91156 -0.00063928841 0.00058299963 -0.0012258962 -0.0012749686 -347.91156 0 Loop time of 27.7058 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.908371219 -347.911557092 -347.911557092 Force two-norm initial, final = 1.02206 2.62659e-06 Force max component initial, final = 0.880773 1.56051e-06 Final line search alpha, max atom move = 1 1.56051e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.302 | 25.302 | 25.302 | 0.0 | 91.32 Neigh | 0.82772 | 0.82772 | 0.82772 | 0.0 | 2.99 Comm | 0.46554 | 0.46554 | 0.46554 | 0.0 | 1.68 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.01 Other | | 1.109 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 104 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 : 589257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589257 -347.79321 -347.79321 195.89468 -383.75958 137.1856 834.25802 -347.79321 0 589300 -347.79716 -347.79716 0.94654141 2.2795135 9.7044169 -9.1443062 -347.79716 0 589400 -347.79732 -347.79732 5.2644443 16.060846 -0.84420976 0.5766969 -347.79732 0 589500 -347.79733 -347.79733 -1.6906741 -2.0650321 -1.7164617 -1.2905285 -347.79733 0 589600 -347.79733 -347.79733 1.21747 0.75024941 1.319813 1.5823476 -347.79733 0 589700 -347.79733 -347.79733 -0.87097771 -1.2169908 -0.39643067 -0.99951171 -347.79733 0 589800 -347.79733 -347.79733 -0.012293631 0.051145779 0.044385608 -0.13241228 -347.79733 0 589855 -347.79733 -347.79733 -0.049224687 -0.072283209 -0.072905959 -0.0024848926 -347.79733 0 Loop time of 20.3039 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.793207146 -347.797327947 -347.797327947 Force two-norm initial, final = 1.17458 0.000126457 Force max component initial, final = 1.02143 8.92701e-05 Final line search alpha, max atom move = 1 8.92701e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 90.58 Neigh | 0.70233 | 0.70233 | 0.70233 | 0.0 | 3.46 Comm | 0.30671 | 0.30671 | 0.30671 | 0.0 | 1.51 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.11 Other | | 0.8823 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 589855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589855 -347.67511 -347.67511 202.52917 -398.14987 135.75485 869.98253 -347.67511 0 589900 -347.67935 -347.67935 -13.249865 59.194815 -14.715893 -84.228517 -347.67935 0 590000 -347.67949 -347.67949 -0.39478237 -0.97546553 -1.4426408 1.2337592 -347.67949 0 590100 -347.67949 -347.67949 0.55881802 0.1080411 0.36269461 1.2057183 -347.67949 0 590200 -347.6795 -347.6795 -0.40173821 -1.2961007 -0.064460789 0.15534687 -347.6795 0 590300 -347.6795 -347.6795 0.14460112 0.14474597 0.14552526 0.14353214 -347.6795 0 590400 -347.6795 -347.6795 -0.0079362656 0.015200996 -0.0089163453 -0.030093447 -347.6795 0 590493 -347.6795 -347.6795 0.034362957 0.045200636 0.048261629 0.0096266058 -347.6795 0 Loop time of 21.3004 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 = -347.675114975 -347.679495141 -347.679495141 Force two-norm initial, final = 1.22236 8.22863e-05 Force max component initial, final = 1.0654 5.91084e-05 Final line search alpha, max atom move = 1 5.91084e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.428 | 19.428 | 19.428 | 0.0 | 91.21 Neigh | 0.59027 | 0.59027 | 0.59027 | 0.0 | 2.77 Comm | 0.38064 | 0.38064 | 0.38064 | 0.0 | 1.79 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.8997 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 590493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590493 -347.56259 -347.56259 196.07955 -380.25393 126.48394 842.00864 -347.56259 0 590500 -347.56549 -347.56549 -136.3127 -479.22189 -237.21427 307.49807 -347.56549 0 590600 -347.56659 -347.56659 -11.219907 -18.034348 -25.833526 10.208151 -347.56659 0 590700 -347.56661 -347.56661 -0.94799157 -1.2284209 -1.1460091 -0.46954479 -347.56661 0 590800 -347.56661 -347.56661 0.68202717 -0.17388356 1.2012332 1.0187319 -347.56661 0 590900 -347.56661 -347.56661 0.099500559 0.16992613 0.077042763 0.051532788 -347.56661 0 591000 -347.56661 -347.56661 0.025018429 0.12202664 0.056467287 -0.10343864 -347.56661 0 591100 -347.56661 -347.56661 0.066119484 0.085912732 0.075311636 0.037134083 -347.56661 0 591200 -347.56661 -347.56661 -0.14044672 -0.1254497 -0.15183877 -0.14405167 -347.56661 0 591300 -347.56661 -347.56661 -0.0013883995 0.016074855 0.01628559 -0.036525643 -347.56661 0 591400 -347.56661 -347.56661 -0.01915112 0.0061472053 0.0055243686 -0.069124934 -347.56661 0 591500 -347.56661 -347.56661 -0.0063587997 0.0011349877 0.0010049234 -0.02121631 -347.56661 0 591600 -347.56661 -347.56661 -0.015234041 -0.035384719 -0.0099979527 -0.00031945191 -347.56661 0 591685 -347.56661 -347.56661 0.015223013 0.01506709 0.014039107 0.016562843 -347.56661 0 Loop time of 39.2907 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.562587599 -347.566610395 -347.566610395 Force two-norm initial, final = 1.17946 3.32595e-05 Force max component initial, final = 1.03138 2.02855e-05 Final line search alpha, max atom move = 1 2.02855e-05 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.362 | 36.362 | 36.362 | 0.0 | 92.55 Neigh | 0.81512 | 0.81512 | 0.81512 | 0.0 | 2.07 Comm | 0.62688 | 0.62688 | 0.62688 | 0.0 | 1.60 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.0025921 | 0.0025921 | 0.0025921 | 0.0 | 0.01 Other | | 1.484 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 591685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591685 -347.46205 -347.46205 177.11036 -341.70033 111.68854 761.34287 -347.46205 0 591700 -347.46495 -347.46495 37.601795 140.45486 -129.14029 101.49082 -347.46495 0 591800 -347.46528 -347.46528 -7.0331667 -5.5114825 -11.139568 -4.4484499 -347.46528 0 591900 -347.46529 -347.46529 0.37491915 0.24363248 0.41665098 0.46447399 -347.46529 0 592000 -347.46529 -347.46529 -0.0095643705 0.21793021 0.24024741 -0.48687073 -347.46529 0 592100 -347.46529 -347.46529 0.082474887 0.018265609 0.070553071 0.15860598 -347.46529 0 592200 -347.46529 -347.46529 0.063315682 0.031235567 0.018536515 0.14017496 -347.46529 0 592300 -347.46529 -347.46529 0.06053828 0.032354371 0.040004151 0.10925632 -347.46529 0 592400 -347.46529 -347.46529 -0.023222216 -0.027818385 -0.026866225 -0.014982038 -347.46529 0 592440 -347.46529 -347.46529 -0.0188326 -0.0053175313 -0.0064689817 -0.044711287 -347.46529 0 Loop time of 25.038 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 = -347.462050824 -347.465291309 -347.465291309 Force two-norm initial, final = 1.06481 5.72386e-05 Force max component initial, final = 0.932786 5.47743e-05 Final line search alpha, max atom move = 1 5.47743e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.982 | 22.982 | 22.982 | 0.0 | 91.79 Neigh | 0.49823 | 0.49823 | 0.49823 | 0.0 | 1.99 Comm | 0.3778 | 0.3778 | 0.3778 | 0.0 | 1.51 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.09 Other | | 1.158 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 592440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592440 -347.37806 -347.37806 149.93574 -284.1858 92.14966 641.84337 -347.37806 0 592500 -347.38029 -347.38029 12.817983 14.175405 15.027451 9.2510933 -347.38029 0 592600 -347.38034 -347.38034 0.11889656 0.76169055 1.8487809 -2.2537818 -347.38034 0 592700 -347.38034 -347.38034 0.11605915 0.085319546 1.8929489 -1.630091 -347.38034 0 592800 -347.38034 -347.38034 -0.043645125 0.12460241 -0.47135381 0.21581602 -347.38034 0 592900 -347.38034 -347.38034 -0.10953568 -0.069532982 -0.1964377 -0.062636362 -347.38034 0 593000 -347.38034 -347.38034 0.050470084 0.05204304 0.071094255 0.028272956 -347.38034 0 593100 -347.38034 -347.38034 0.038803408 0.069952497 0.058051172 -0.011593444 -347.38034 0 593200 -347.38034 -347.38034 0.019486156 0.034045185 0.036242769 -0.011829486 -347.38034 0 593300 -347.38034 -347.38034 0.0056445237 0.014529017 0.01397417 -0.011569616 -347.38034 0 593340 -347.38034 -347.38034 0.016255897 0.032819595 0.029296927 -0.01334883 -347.38034 0 Loop time of 29.6888 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.378058332 -347.380340145 -347.380340145 Force two-norm initial, final = 0.895338 5.69109e-05 Force max component initial, final = 0.786543 4.0232e-05 Final line search alpha, max atom move = 1 4.0232e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.421 | 27.421 | 27.421 | 0.0 | 92.36 Neigh | 0.45052 | 0.45052 | 0.45052 | 0.0 | 1.52 Comm | 0.53276 | 0.53276 | 0.53276 | 0.0 | 1.79 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0020041 | 0.0020041 | 0.0020041 | 0.0 | 0.01 Other | | 1.282 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 593340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593340 -347.31379 -347.31379 114.80358 -218.4413 69.555117 493.29693 -347.31379 0 593400 -347.31512 -347.31512 -17.741468 0.6526585 -36.021885 -17.855178 -347.31512 0 593500 -347.31514 -347.31514 0.63480179 1.2166328 0.56489847 0.12287408 -347.31514 0 593600 -347.31514 -347.31514 -0.17963679 -0.20530367 -0.17354531 -0.16006138 -347.31514 0 593700 -347.31514 -347.31514 -0.12823086 -0.0042290258 -0.24370234 -0.1367612 -347.31514 0 593800 -347.31514 -347.31514 0.011837938 0.043396448 0.005728157 -0.013610793 -347.31514 0 593900 -347.31514 -347.31514 0.1253655 0.038240291 0.29313365 0.044722556 -347.31514 0 594000 -347.31514 -347.31514 -0.022123855 -0.043362089 0.093559379 -0.11656886 -347.31514 0 594100 -347.31514 -347.31514 0.023448557 -0.012001401 0.15326349 -0.070916418 -347.31514 0 594151 -347.31514 -347.31514 -0.036833023 -0.017903344 -0.020423408 -0.072172317 -347.31514 0 Loop time of 26.5519 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.313794404 -347.315142235 -347.315142235 Force two-norm initial, final = 0.687964 9.57307e-05 Force max component initial, final = 0.604617 8.84544e-05 Final line search alpha, max atom move = 1 8.84544e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.663 | 24.663 | 24.663 | 0.0 | 92.89 Neigh | 0.37641 | 0.37641 | 0.37641 | 0.0 | 1.42 Comm | 0.42247 | 0.42247 | 0.42247 | 0.0 | 1.59 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.042582 | 0.042582 | 0.042582 | 0.0 | 0.16 Other | | 1.047 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 594151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594151 -347.27125 -347.27125 77.129521 -142.48009 45.771059 328.09759 -347.27125 0 594200 -347.27183 -347.27183 -7.6360082 -12.824754 -3.4152615 -6.6680091 -347.27183 0 594300 -347.27186 -347.27186 0.29679571 -0.05231338 1.5364079 -0.5937074 -347.27186 0 594400 -347.27186 -347.27186 0.074382282 -0.34873388 0.34613094 0.22574979 -347.27186 0 594500 -347.27186 -347.27186 0.15397825 0.24334309 0.22471099 -0.0061193349 -347.27186 0 594600 -347.27186 -347.27186 0.0068770638 -0.057733627 0.010545777 0.067819041 -347.27186 0 594700 -347.27186 -347.27186 -0.19453835 -0.27693361 -0.090874481 -0.21580696 -347.27186 0 594800 -347.27186 -347.27186 -0.0062992415 0.092559868 -0.03190471 -0.079552883 -347.27186 0 594888 -347.27186 -347.27186 -0.043454953 -0.027905142 -0.034865685 -0.067594033 -347.27186 0 Loop time of 24.1919 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.271254784 -347.271857311 -347.271857311 Force two-norm initial, final = 0.456264 0.000101801 Force max component initial, final = 0.402195 8.28562e-05 Final line search alpha, max atom move = 1 8.28562e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.226 | 22.226 | 22.226 | 0.0 | 91.87 Neigh | 0.53175 | 0.53175 | 0.53175 | 0.0 | 2.20 Comm | 0.44378 | 0.44378 | 0.44378 | 0.0 | 1.83 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.01 Other | | 0.9883 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 594888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594888 -347.25161 -347.25161 35.260472 -66.667009 20.71267 151.73576 -347.25161 0 594900 -347.25173 -347.25173 1.8741529 3.6319748 22.792761 -20.802277 -347.25173 0 595000 -347.25175 -347.25175 4.3679175 6.880638 2.9776265 3.2454879 -347.25175 0 595100 -347.25175 -347.25175 0.49983016 0.12166132 0.036910015 1.3409191 -347.25175 0 595200 -347.25175 -347.25175 0.26668411 0.5587738 -0.027950635 0.26922918 -347.25175 0 595300 -347.25175 -347.25175 0.016494924 0.027500981 -0.099010241 0.12099403 -347.25175 0 595400 -347.25175 -347.25175 0.054273475 0.11258567 0.11161977 -0.06138502 -347.25175 0 595500 -347.25175 -347.25175 0.081935464 0.13935774 0.13585869 -0.029410031 -347.25175 0 595593 -347.25175 -347.25175 0.0063849424 0.016121082 0.018212133 -0.015178388 -347.25175 0 Loop time of 22.9922 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.251613902 -347.251754565 -347.251754565 Force two-norm initial, final = 0.211875 3.72515e-05 Force max component initial, final = 0.18602 2.23278e-05 Final line search alpha, max atom move = 1 2.23278e-05 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.254 | 21.254 | 21.254 | 0.0 | 92.44 Neigh | 0.23511 | 0.23511 | 0.23511 | 0.0 | 1.02 Comm | 0.31218 | 0.31218 | 0.31218 | 0.0 | 1.36 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 1.19 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 595593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595593 -347.25537 -347.25537 -5.1968175 12.968559 -2.8863913 -25.67262 -347.25537 0 595600 -347.25539 -347.25539 5.4937463 5.4244392 6.1673235 4.8894762 -347.25539 0 595700 -347.25539 -347.25539 0.96046727 0.48425964 1.1045153 1.2926269 -347.25539 0 595800 -347.25539 -347.25539 -0.090857698 0.87357986 0.12115796 -1.2673109 -347.25539 0 595900 -347.25539 -347.25539 -0.071780809 -0.12356871 -0.32518191 0.23340819 -347.25539 0 596000 -347.25539 -347.25539 -0.43743661 -0.56480136 -0.47219816 -0.2753103 -347.25539 0 596100 -347.25539 -347.25539 0.081382972 0.049731434 0.075143537 0.11927394 -347.25539 0 596200 -347.25539 -347.25539 0.043928015 0.050049273 0.079797339 0.0019374329 -347.25539 0 596300 -347.25539 -347.25539 -0.016354817 0.048066249 0.043625107 -0.14075581 -347.25539 0 596400 -347.25539 -347.25539 0.024614816 0.01084198 0.017912624 0.045089845 -347.25539 0 596500 -347.25539 -347.25539 0.026029236 0.0061767058 0.002396092 0.06951491 -347.25539 0 596600 -347.25539 -347.25539 0.024121196 0.003494515 0.0081055884 0.060763484 -347.25539 0 596700 -347.25539 -347.25539 0.010467837 0.020239316 -0.0027175756 0.013881771 -347.25539 0 596800 -347.25539 -347.25539 0.0023974518 0.0028214156 0.0024500612 0.0019208786 -347.25539 0 596900 -347.25539 -347.25539 3.4102274e-05 -3.1247332e-05 6.6148594e-05 6.7405561e-05 -347.25539 0 596974 -347.25539 -347.25539 -0.00010701954 -9.9814633e-05 -0.00012222146 -9.9022536e-05 -347.25539 0 Loop time of 44.5219 on 1 procs for 1381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.255374568 -347.255392079 -347.255392079 Force two-norm initial, final = 0.0403179 2.34661e-07 Force max component initial, final = 0.0314748 1.49844e-07 Final line search alpha, max atom move = 1 1.49844e-07 Iterations, force evaluations = 1381 2761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.591 | 41.591 | 41.591 | 0.0 | 93.42 Neigh | 0.096378 | 0.096378 | 0.096378 | 0.0 | 0.22 Comm | 0.77682 | 0.77682 | 0.77682 | 0.0 | 1.74 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.002979 | 0.002979 | 0.002979 | 0.0 | 0.01 Other | | 2.054 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596974 -347.28242 -347.28242 -47.501962 87.850969 -27.643049 -202.71381 -347.28242 0 597000 -347.28264 -347.28264 -13.656963 -6.0818566 -21.063345 -13.825687 -347.28264 0 597100 -347.28266 -347.28266 0.70640566 0.64127212 0.67703355 0.80091132 -347.28266 0 597200 -347.28266 -347.28266 0.90308245 3.5954856 -1.3609029 0.47466467 -347.28266 0 597300 -347.28266 -347.28266 0.48057776 0.79195407 0.19272279 0.45705642 -347.28266 0 597400 -347.28266 -347.28266 0.1874798 0.23639124 0.18850716 0.137541 -347.28266 0 597500 -347.28266 -347.28266 -0.076048027 0.065394784 0.12191065 -0.41544952 -347.28266 0 597600 -347.28266 -347.28266 -0.1481558 -0.23940641 -0.20530391 0.00024292879 -347.28266 0 597700 -347.28266 -347.28266 -0.055673884 0.041530872 -0.13379042 -0.074762105 -347.28266 0 597800 -347.28266 -347.28266 -0.0060448589 -0.065755969 -0.014962382 0.062583774 -347.28266 0 597900 -347.28266 -347.28266 0.0227145 0.035034801 0.031618195 0.0014905029 -347.28266 0 598000 -347.28266 -347.28266 0.00040916489 0.00032757808 0.00052182245 0.00037809413 -347.28266 0 598078 -347.28266 -347.28266 0.00081572509 0.0014197634 0.00020518987 0.00082222205 -347.28266 0 Loop time of 35.7113 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.282415758 -347.28265857 -347.28265857 Force two-norm initial, final = 0.281964 2.19397e-06 Force max component initial, final = 0.248527 1.74046e-06 Final line search alpha, max atom move = 1 1.74046e-06 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.072 | 33.072 | 33.072 | 0.0 | 92.61 Neigh | 0.41462 | 0.41462 | 0.41462 | 0.0 | 1.16 Comm | 0.49467 | 0.49467 | 0.49467 | 0.0 | 1.39 Output | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.00 Modify | 0.039129 | 0.039129 | 0.039129 | 0.0 | 0.11 Other | | 1.691 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 598078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598078 -347.33203 -347.33203 -84.502599 163.12797 -48.933944 -367.70182 -347.33203 0 598100 -347.33275 -347.33275 -23.242959 23.359036 -15.727014 -77.360898 -347.33275 0 598200 -347.33281 -347.33281 -0.18248046 -2.643731 1.0918701 1.0044195 -347.33281 0 598300 -347.33281 -347.33281 -0.21268858 0.24866769 0.29461268 -1.1813461 -347.33281 0 598400 -347.33282 -347.33282 0.16135858 -0.26133747 -0.073879682 0.81929289 -347.33282 0 598500 -347.33282 -347.33282 -0.17170833 -0.38757009 -0.32936944 0.20181452 -347.33282 0 598600 -347.33282 -347.33282 -0.015171244 0.037497507 0.027820614 -0.11083185 -347.33282 0 598700 -347.33282 -347.33282 0.04255288 0.063375405 0.072938575 -0.0086553395 -347.33282 0 598800 -347.33282 -347.33282 0.044139474 0.03062536 0.031722341 0.070070723 -347.33282 0 598805 -347.33282 -347.33282 -0.0063391199 -0.02931361 -0.028411528 0.038707778 -347.33282 0 Loop time of 24.0964 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.332034559 -347.332815131 -347.332815131 Force two-norm initial, final = 0.512563 6.95749e-05 Force max component initial, final = 0.450778 4.74551e-05 Final line search alpha, max atom move = 1 4.74551e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.08 | 22.08 | 22.08 | 0.0 | 91.63 Neigh | 0.4964 | 0.4964 | 0.4964 | 0.0 | 2.06 Comm | 0.51321 | 0.51321 | 0.51321 | 0.0 | 2.13 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.01 Other | | 1.005 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598805 -347.40275 -347.40275 -121.32632 229.11125 -72.226018 -520.8642 -347.40275 0 598900 -347.40431 -347.40431 -13.614106 -20.293774 -10.779959 -9.7685847 -347.40431 0 599000 -347.40432 -347.40432 -0.13507901 0.013995716 0.051172145 -0.4704049 -347.40432 0 599100 -347.40432 -347.40432 0.41615795 0.43020272 0.51848533 0.29978581 -347.40432 0 599200 -347.40432 -347.40432 -0.14430405 -0.4522597 0.13451004 -0.11516249 -347.40432 0 599300 -347.40432 -347.40432 0.093070997 -0.02033877 0.14071947 0.1588323 -347.40432 0 599391 -347.40432 -347.40432 -0.072865897 -0.065322756 -0.035949708 -0.11732523 -347.40432 0 Loop time of 19.574 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.402752393 -347.404321613 -347.404321613 Force two-norm initial, final = 0.725269 0.000171871 Force max component initial, final = 0.638473 0.000143826 Final line search alpha, max atom move = 1 0.000143826 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 91.23 Neigh | 0.66644 | 0.66644 | 0.66644 | 0.0 | 3.40 Comm | 0.49043 | 0.49043 | 0.49043 | 0.0 | 2.51 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 0.5582 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599391 -347.49219 -347.49219 -152.12832 287.45068 -93.39747 -650.43818 -347.49219 0 599400 -347.49404 -347.49404 -2.1565252 246.61123 -224.01143 -29.069384 -347.49404 0 599500 -347.49464 -347.49464 -10.605689 15.558728 -10.48502 -36.890774 -347.49464 0 599600 -347.49468 -347.49468 0.13123065 0.97751767 -5.3836654 4.7998397 -347.49468 0 599700 -347.49468 -347.49468 -0.15425921 -0.30855608 -0.29897277 0.14475122 -347.49468 0 599800 -347.49468 -347.49468 -0.31048303 -0.15132631 -0.5600905 -0.22003228 -347.49468 0 599900 -347.49468 -347.49468 -0.054862996 -0.0085716114 0.020032255 -0.17604963 -347.49468 0 600000 -347.49468 -347.49468 0.071420062 0.071683962 0.065131394 0.077444831 -347.49468 0 600100 -347.49468 -347.49468 -0.027834193 -0.029100468 -0.0092422017 -0.045159911 -347.49468 0 600200 -347.49468 -347.49468 -0.053136782 -0.01701205 -0.024642855 -0.11775544 -347.49468 0 600300 -347.49468 -347.49468 -0.037302427 -0.01977651 -0.017481468 -0.074649303 -347.49468 0 600315 -347.49468 -347.49468 -0.02315057 -0.054307216 -0.052255999 0.037111504 -347.49468 0 Loop time of 31.1878 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 = -347.49219483 -347.494679727 -347.494679727 Force two-norm initial, final = 0.906837 0.000103193 Force max component initial, final = 0.797181 6.65354e-05 Final line search alpha, max atom move = 1 6.65354e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.995 | 27.995 | 27.995 | 0.0 | 89.76 Neigh | 1.4878 | 1.4878 | 1.4878 | 0.0 | 4.77 Comm | 0.44893 | 0.44893 | 0.44893 | 0.0 | 1.44 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 1.253 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 600315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600315 -347.59676 -347.59676 -174.5285 333.22693 -109.08487 -747.72755 -347.59676 0 600400 -347.60008 -347.60008 -0.21143446 -2.0777611 2.3391108 -0.89565312 -347.60008 0 600500 -347.60012 -347.60012 -2.5994105 -1.3935782 -3.0222133 -3.3824401 -347.60012 0 600600 -347.60012 -347.60012 1.5102858 -0.76412663 2.4994498 2.7955342 -347.60012 0 600700 -347.60012 -347.60012 -0.014885515 0.13994685 -0.108185 -0.076418394 -347.60012 0 600800 -347.60012 -347.60012 -0.17927077 -0.04926664 -0.6990208 0.21047514 -347.60012 0 600900 -347.60012 -347.60012 -0.19876247 -0.43065704 -0.16296385 -0.0026665166 -347.60012 0 601000 -347.60012 -347.60012 0.23273269 0.33965825 0.25765576 0.10088405 -347.60012 0 601100 -347.60012 -347.60012 0.03187924 -0.016024712 0.027466876 0.084195556 -347.60012 0 601200 -347.60012 -347.60012 -0.026522941 -0.037202868 -0.035508221 -0.0068577358 -347.60012 0 601300 -347.60012 -347.60012 -0.028529093 -0.039598885 -0.040027297 -0.0059610961 -347.60012 0 601400 -347.60012 -347.60012 1.7035299e-06 1.2739147e-06 2.1596573e-06 1.6770178e-06 -347.60012 0 601500 -347.60012 -347.60012 2.2050465e-08 -1.1910209e-08 5.1616556e-08 2.6445049e-08 -347.60012 0 601585 -347.60012 -347.60012 -2.7331042e-09 -1.9243782e-09 -7.3819479e-09 1.1070136e-09 -347.60012 0 Loop time of 41.8967 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.596756459 -347.600116057 -347.600116057 Force two-norm initial, final = 1.04433 1.04803e-11 Force max component initial, final = 0.916243 9.04459e-12 Final line search alpha, max atom move = 1 9.04459e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.266 | 38.266 | 38.266 | 0.0 | 91.33 Neigh | 0.81611 | 0.81611 | 0.81611 | 0.0 | 1.95 Comm | 0.73825 | 0.73825 | 0.73825 | 0.0 | 1.76 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.023568 | 0.023568 | 0.023568 | 0.0 | 0.06 Other | | 2.052 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 601585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601585 -347.71133 -347.71133 -189.40046 360.8709 -121.9857 -807.0866 -347.71133 0 601600 -347.71451 -347.71451 -104.46136 -309.73003 -88.258768 84.604706 -347.71451 0 601700 -347.71527 -347.71527 -20.316207 -20.612787 -41.443284 1.1074521 -347.71527 0 601800 -347.71532 -347.71532 -0.089864198 0.09471897 1.0317917 -1.3961033 -347.71532 0 601900 -347.71532 -347.71532 -1.1581112 -2.5712593 -0.71684486 -0.18622951 -347.71532 0 602000 -347.71532 -347.71532 0.39331209 -0.28351245 0.40233236 1.0611164 -347.71532 0 602100 -347.71532 -347.71532 0.064304891 0.038539036 -0.17546493 0.32984056 -347.71532 0 602200 -347.71532 -347.71532 0.020558315 0.17858112 -0.00044561975 -0.11646055 -347.71532 0 602300 -347.71532 -347.71532 -0.019700077 0.0034958067 -0.019202358 -0.043393679 -347.71532 0 602400 -347.71532 -347.71532 -0.0089870665 0.0016797931 0.0022654219 -0.030906415 -347.71532 0 602500 -347.71532 -347.71532 -0.020831128 0.0031240019 0.0031856863 -0.068803072 -347.71532 0 602600 -347.71532 -347.71532 -0.0166405 0.0013331259 0.0016591079 -0.052913733 -347.71532 0 602700 -347.71532 -347.71532 -0.013241973 -0.0090536465 -0.029204026 -0.0014682448 -347.71532 0 602800 -347.71532 -347.71532 0.0086212963 0.00054033866 0.00038040552 0.024943145 -347.71532 0 602846 -347.71532 -347.71532 0.001528401 0.0016624901 0.0016660656 0.0012566472 -347.71532 0 Loop time of 41.6193 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.711325966 -347.715321371 -347.715321371 Force two-norm initial, final = 1.12866 3.80142e-06 Force max component initial, final = 0.988764 2.04087e-06 Final line search alpha, max atom move = 1 2.04087e-06 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.302 | 38.302 | 38.302 | 0.0 | 92.03 Neigh | 0.67868 | 0.67868 | 0.67868 | 0.0 | 1.63 Comm | 0.66875 | 0.66875 | 0.66875 | 0.0 | 1.61 Output | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.00 Modify | 0.0032017 | 0.0032017 | 0.0032017 | 0.0 | 0.01 Other | | 1.966 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 602846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602846 -347.8289 -347.8289 -190.44191 369.22837 -128.20346 -812.35063 -347.8289 0 602900 -347.83289 -347.83289 -53.586973 -93.194959 -43.963071 -23.602889 -347.83289 0 603000 -347.83306 -347.83306 1.5230137 1.1311937 -1.5406494 4.9784969 -347.83306 0 603100 -347.83306 -347.83306 0.94106407 0.62162457 1.4137972 0.78777041 -347.83306 0 603200 -347.83307 -347.83307 -0.99741525 -1.8917321 -1.8150821 0.71456842 -347.83307 0 603300 -347.83307 -347.83307 -0.0335986 0.074618708 0.14048423 -0.31589874 -347.83307 0 603400 -347.83307 -347.83307 0.08633722 0.19538902 0.087917775 -0.024295131 -347.83307 0 603500 -347.83307 -347.83307 -0.0046737903 -0.042080621 -0.050476252 0.078535502 -347.83307 0 603600 -347.83307 -347.83307 -0.046620258 -0.033797485 -0.034809333 -0.071253955 -347.83307 0 603700 -347.83307 -347.83307 0.22353866 0.24636648 0.15100408 0.27324541 -347.83307 0 603800 -347.83307 -347.83307 0.031182419 0.18348243 0.18788624 -0.27782141 -347.83307 0 603900 -347.83307 -347.83307 0.0015242077 -0.0065767492 -0.006922097 0.018071469 -347.83307 0 604000 -347.83307 -347.83307 0.024563379 0.1005223 -0.092052074 0.065219907 -347.83307 0 604028 -347.83307 -347.83307 -0.016626346 -0.077589056 -0.0061283846 0.033838402 -347.83307 0 Loop time of 39.0919 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.828898551 -347.833065439 -347.833065439 Force two-norm initial, final = 1.14033 0.000107407 Force max component initial, final = 0.994983 9.49851e-05 Final line search alpha, max atom move = 1 9.49851e-05 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.766 | 35.766 | 35.766 | 0.0 | 91.49 Neigh | 0.74163 | 0.74163 | 0.74163 | 0.0 | 1.90 Comm | 0.6864 | 0.6864 | 0.6864 | 0.0 | 1.76 Output | 0.020913 | 0.020913 | 0.020913 | 0.0 | 0.05 Modify | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.15 Other | | 1.817 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 604028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604028 -347.94052 -347.94052 -177.73519 353.23957 -126.70829 -759.73685 -347.94052 0 604100 -347.94414 -347.94414 -7.3451657 -5.2574793 -8.1879452 -8.5900726 -347.94414 0 604200 -347.94424 -347.94424 -1.0759584 -0.85908652 -0.23949283 -2.1292957 -347.94424 0 604300 -347.94424 -347.94424 -1.3788825 -1.148905 0.13672024 -3.1244627 -347.94424 0 604400 -347.94424 -347.94424 -0.45087374 -0.51626542 -0.43756558 -0.39879022 -347.94424 0 604500 -347.94424 -347.94424 -0.62724828 -1.2179961 -0.2730182 -0.39073054 -347.94424 0 604600 -347.94424 -347.94424 0.14914855 0.022570698 0.08593147 0.33894349 -347.94424 0 604700 -347.94424 -347.94424 -0.026084319 0.0063134561 -0.0019045121 -0.082661901 -347.94424 0 604800 -347.94424 -347.94424 -0.0025726272 -0.0098898505 -0.00019322798 0.0023651968 -347.94424 0 604900 -347.94424 -347.94424 -0.00044132829 -5.792273e-05 0.00054249141 -0.0018085536 -347.94424 0 605000 -347.94424 -347.94424 -0.0011857171 -0.0025629032 0.0011339123 -0.0021281604 -347.94424 0 605100 -347.94424 -347.94424 -0.0012278167 -0.00044905232 0.00042518957 -0.0036595874 -347.94424 0 605200 -347.94424 -347.94424 -5.2129747e-07 1.0577962e-06 -1.3037436e-06 -1.317945e-06 -347.94424 0 605259 -347.94424 -347.94424 2.7396053e-09 -1.2745723e-10 4.6655609e-09 3.6807124e-09 -347.94424 0 Loop time of 40.6847 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.940515398 -347.944238631 -347.944238631 Force two-norm initial, final = 1.07188 1.91826e-11 Force max component initial, final = 0.930324 5.71271e-12 Final line search alpha, max atom move = 1 5.71271e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.34 | 37.34 | 37.34 | 0.0 | 91.78 Neigh | 0.7731 | 0.7731 | 0.7731 | 0.0 | 1.90 Comm | 0.58438 | 0.58438 | 0.58438 | 0.0 | 1.44 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.023213 | 0.023213 | 0.023213 | 0.0 | 0.06 Other | | 1.964 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 605259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605259 -348.03563 -348.03563 -151.41375 305.81932 -117.61012 -642.45046 -348.03563 0 605300 -348.03814 -348.03814 -41.404129 -10.542553 -50.756819 -62.913014 -348.03814 0 605400 -348.03833 -348.03833 2.8889663 3.1365019 0.10729023 5.4231067 -348.03833 0 605500 -348.03834 -348.03834 1.1774761 0.52067171 1.2915203 1.7202364 -348.03834 0 605600 -348.03834 -348.03834 -0.53050491 -0.70226988 -0.41267683 -0.47656802 -348.03834 0 605700 -348.03834 -348.03834 0.47743168 0.64251759 0.54244203 0.24733543 -348.03834 0 605800 -348.03834 -348.03834 0.024844721 0.094833874 -0.018487282 -0.0018124281 -348.03834 0 605900 -348.03834 -348.03834 -4.2041113e-05 0.0012876531 -0.0015400564 0.0001262799 -348.03834 0 606000 -348.03834 -348.03834 0.0051541498 0.0039073532 0.0022251105 0.0093299856 -348.03834 0 606100 -348.03834 -348.03834 -0.0067288464 -0.0096268189 -0.0082412856 -0.0023184346 -348.03834 0 606129 -348.03834 -348.03834 0.00065045475 0.00033915338 0.00095080731 0.00066140354 -348.03834 0 Loop time of 29.0856 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.035633254 -348.038336331 -348.038336331 Force two-norm initial, final = 0.912015 2.06165e-06 Force max component initial, final = 0.786539 1.164e-06 Final line search alpha, max atom move = 1 1.164e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.362 | 26.362 | 26.362 | 0.0 | 90.64 Neigh | 1.0406 | 1.0406 | 1.0406 | 0.0 | 3.58 Comm | 0.58676 | 0.58676 | 0.58676 | 0.0 | 2.02 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.02221 | 0.02221 | 0.02221 | 0.0 | 0.08 Other | | 1.074 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 Neighbor list builds = 101 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 : 606129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606129 -348.10333 -348.10333 -106.98121 231.46646 -97.461842 -454.94826 -348.10333 0 606200 -348.10465 -348.10465 -12.392255 -33.738272 4.275999 -7.7144907 -348.10465 0 606300 -348.10471 -348.10471 -2.4927522 -3.1524059 -4.404909 0.079058139 -348.10471 0 606400 -348.10472 -348.10472 0.27960842 -1.1348524 0.5353403 1.4383374 -348.10472 0 606500 -348.10472 -348.10472 -0.094479438 -0.60881858 0.35637043 -0.030990171 -348.10472 0 606600 -348.10472 -348.10472 -0.00060690429 0.26553268 0.040942032 -0.30829543 -348.10472 0 606700 -348.10472 -348.10472 -0.028839377 -0.042493659 -0.023739271 -0.0202852 -348.10472 0 606800 -348.10472 -348.10472 0.0040916672 -0.02084103 -0.03133224 0.064448272 -348.10472 0 606900 -348.10472 -348.10472 0.0078987078 0.016036291 0.006024097 0.0016357358 -348.10472 0 607000 -348.10472 -348.10472 0.0024424508 -0.0030491622 0.002055646 0.0083208685 -348.10472 0 607100 -348.10472 -348.10472 -0.0081769608 -0.012460897 -0.0077644667 -0.0043055185 -348.10472 0 607200 -348.10472 -348.10472 0.00040479002 -0.0013181458 -0.0019048902 0.004437406 -348.10472 0 607300 -348.10472 -348.10472 0.00014091183 -0.0020025186 0.00042660794 0.0019986462 -348.10472 0 607400 -348.10472 -348.10472 -3.4761464e-06 -3.6191247e-06 -2.3225437e-05 1.6416123e-05 -348.10472 0 607422 -348.10472 -348.10472 -6.2886166e-07 -1.0793866e-06 -1.3424475e-06 5.3524911e-07 -348.10472 0 Loop time of 42.9603 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.103332921 -348.104718584 -348.104718584 Force two-norm initial, final = 0.656764 3.39727e-09 Force max component initial, final = 0.556889 1.64323e-09 Final line search alpha, max atom move = 1 1.64323e-09 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.137 | 39.137 | 39.137 | 0.0 | 91.10 Neigh | 1.1516 | 1.1516 | 1.1516 | 0.0 | 2.68 Comm | 0.49492 | 0.49492 | 0.49492 | 0.0 | 1.15 Output | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.00 Modify | 0.043687 | 0.043687 | 0.043687 | 0.0 | 0.10 Other | | 2.132 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 607422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607422 -348.13427 -348.13427 -47.54355 131.36875 -70.191612 -203.80779 -348.13427 0 607500 -348.13458 -348.13458 4.5143417 9.211932 -1.5485993 5.8796925 -348.13458 0 607600 -348.13459 -348.13459 -0.030838549 -1.2985351 -2.5932579 3.7992773 -348.13459 0 607700 -348.13459 -348.13459 -0.75979788 -0.22205067 -2.3457908 0.28844784 -348.13459 0 607800 -348.13459 -348.13459 -0.21286501 -0.83967156 0.17386838 0.027208167 -348.13459 0 607900 -348.13459 -348.13459 0.28611357 0.68130167 -0.014073372 0.19111242 -348.13459 0 608000 -348.13459 -348.13459 -0.050392908 -0.038343967 -0.0010220441 -0.11181271 -348.13459 0 608100 -348.13459 -348.13459 -0.0026106722 -0.0034856598 -0.015103205 0.010756848 -348.13459 0 608200 -348.13459 -348.13459 0.00053348831 -0.00039363984 -0.002364111 0.0043582158 -348.13459 0 608300 -348.13459 -348.13459 -4.8744661e-06 -4.9965398e-06 -4.3518487e-06 -5.27501e-06 -348.13459 0 608400 -348.13459 -348.13459 -2.9050524e-09 4.8861398e-09 -1.816704e-08 4.5657434e-09 -348.13459 0 608500 -348.13459 -348.13459 2.5964437e-09 1.0814805e-08 1.7527923e-08 -2.0553398e-08 -348.13459 0 608502 -348.13459 -348.13459 9.1877224e-10 -2.2746876e-09 -1.1704067e-09 6.201411e-09 -348.13459 0 Loop time of 35.6141 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13426807 -348.134588825 -348.134588825 Force two-norm initial, final = 0.318816 1.02542e-11 Force max component initial, final = 0.249446 7.59043e-12 Final line search alpha, max atom move = 1 7.59043e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.847 | 32.847 | 32.847 | 0.0 | 92.23 Neigh | 0.51654 | 0.51654 | 0.51654 | 0.0 | 1.45 Comm | 0.61023 | 0.61023 | 0.61023 | 0.0 | 1.71 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.04323 | 0.04323 | 0.04323 | 0.0 | 0.12 Other | | 1.597 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608502 -348.12315 -348.12315 17.976355 13.932422 -35.581605 75.578247 -348.12315 0 608600 -348.12322 -348.12322 2.2536256 0.29710915 2.7315563 3.7322114 -348.12322 0 608700 -348.12323 -348.12323 0.22363635 0.17426931 -0.14478591 0.64142565 -348.12323 0 608800 -348.12323 -348.12323 0.36564595 0.5604242 -0.10344642 0.63996007 -348.12323 0 608900 -348.12323 -348.12323 0.07555274 -0.042247051 -0.056442158 0.32534743 -348.12323 0 609000 -348.12323 -348.12323 0.073028938 0.097280501 0.11194095 0.0098653632 -348.12323 0 609100 -348.12323 -348.12323 0.091041864 0.13558648 0.13465443 0.0028846843 -348.12323 0 609200 -348.12323 -348.12323 0.065392466 0.10302576 0.10312519 -0.0099735552 -348.12323 0 609300 -348.12323 -348.12323 -0.0096312709 -0.012658832 -0.0095854972 -0.0066494836 -348.12323 0 609400 -348.12323 -348.12323 -0.0083894588 -0.0075585722 -0.0038362862 -0.013773518 -348.12323 0 609500 -348.12323 -348.12323 0.0040903563 0.0036963681 0.005172521 0.0034021797 -348.12323 0 609600 -348.12323 -348.12323 -0.00098129161 -0.0010727004 -0.0012072023 -0.0006639721 -348.12323 0 609700 -348.12323 -348.12323 -0.001717456 -0.0012057148 -0.0022440096 -0.0017026436 -348.12323 0 609800 -348.12323 -348.12323 -2.0041034e-05 -1.0939558e-05 5.1911942e-05 -0.00010109549 -348.12323 0 609900 -348.12323 -348.12323 -9.4915422e-07 -3.6387494e-06 1.241177e-05 -1.1620484e-05 -348.12323 0 610000 -348.12323 -348.12323 -1.4848488e-08 -3.2640913e-08 8.4869089e-09 -2.0391461e-08 -348.12323 0 610003 -348.12323 -348.12323 -3.4366803e-08 -1.9127507e-08 3.0989182e-08 -1.1496208e-07 -348.12323 0 Loop time of 50.4731 on 1 procs for 1501 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 = -348.123145773 -348.123225916 -348.123225916 Force two-norm initial, final = 0.111319 1.64854e-10 Force max component initial, final = 0.0924977 1.40696e-10 Final line search alpha, max atom move = 1 1.40696e-10 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.125 | 47.125 | 47.125 | 0.0 | 93.37 Neigh | 0.40584 | 0.40584 | 0.40584 | 0.0 | 0.80 Comm | 0.61937 | 0.61937 | 0.61937 | 0.0 | 1.23 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.00 Modify | 0.0034084 | 0.0034084 | 0.0034084 | 0.0 | 0.01 Other | | 2.319 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 610003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610003 -348.07049 -348.07049 85.913061 -106.0547 1.4173703 362.37651 -348.07049 0 610100 -348.07134 -348.07134 1.7391551 5.1668114 1.9743253 -1.9236713 -348.07134 0 610200 -348.07135 -348.07135 6.4835465 10.680737 -0.43573252 9.2056353 -348.07135 0 610300 -348.07135 -348.07135 0.78910539 1.7481653 1.6403862 -1.0212354 -348.07135 0 610400 -348.07135 -348.07135 0.0048821588 0.021116508 -0.019858072 0.013388041 -348.07135 0 610500 -348.07135 -348.07135 0.00023453097 0.00054847222 -0.00014598247 0.00030110314 -348.07135 0 610600 -348.07135 -348.07135 3.0490861e-06 -1.3801698e-05 -6.9326221e-06 2.9881578e-05 -348.07135 0 610700 -348.07135 -348.07135 5.4921312e-07 5.1676887e-07 3.0219769e-07 8.286728e-07 -348.07135 0 610732 -348.07135 -348.07135 -6.2559091e-10 -3.7800229e-09 -6.543587e-09 8.4468372e-09 -348.07135 0 Loop time of 25.5785 on 1 procs for 729 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 = -348.070487666 -348.071349086 -348.071349086 Force two-norm initial, final = 0.480936 2.85555e-11 Force max component initial, final = 0.443509 1.03372e-11 Final line search alpha, max atom move = 1 1.03372e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.378 | 23.378 | 23.378 | 0.0 | 91.40 Neigh | 0.68218 | 0.68218 | 0.68218 | 0.0 | 2.67 Comm | 0.42379 | 0.42379 | 0.42379 | 0.0 | 1.66 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.01 Other | | 1.093 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 610732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610732 -347.98251 -347.98251 146.73163 -212.24225 33.966892 618.47024 -347.98251 0 610800 -347.98482 -347.98482 8.0213628 -39.201664 -9.7161456 72.981898 -347.98482 0 610900 -347.98487 -347.98487 -1.5870895 -2.7167041 -0.14817473 -1.8963896 -347.98487 0 611000 -347.98487 -347.98487 0.0098641647 -0.12253108 0.035541217 0.11658236 -347.98487 0 611100 -347.98487 -347.98487 0.24836481 0.45384925 0.14339059 0.14785458 -347.98487 0 611200 -347.98487 -347.98487 -0.35696437 -0.3199874 -0.33918067 -0.41172504 -347.98487 0 611300 -347.98487 -347.98487 0.11925021 0.041632364 0.086570288 0.22954797 -347.98487 0 611400 -347.98487 -347.98487 0.047306669 0.011164574 0.0074261734 0.12332926 -347.98487 0 611500 -347.98487 -347.98487 0.0026794115 -0.0023944415 -0.0024005477 0.012833224 -347.98487 0 611600 -347.98487 -347.98487 -0.0050295202 -0.018014322 0.0001610304 0.002764731 -347.98487 0 611700 -347.98487 -347.98487 0.0030339077 0.00049887523 -0.0028996382 0.011502486 -347.98487 0 611800 -347.98487 -347.98487 -0.0030458585 0.00025753138 -0.0094411418 4.6035005e-05 -347.98487 0 611900 -347.98487 -347.98487 0.0027916171 -0.0046501398 0.0054557899 0.0075692011 -347.98487 0 612000 -347.98487 -347.98487 -0.0022171013 -0.00091570383 -0.0021841799 -0.0035514202 -347.98487 0 612100 -347.98487 -347.98487 -1.6820344e-09 2.0767293e-09 -4.5278745e-09 -2.5949579e-09 -347.98487 0 612107 -347.98487 -347.98487 -1.4693048e-08 -6.956408e-09 -4.9202279e-08 1.2079542e-08 -347.98487 0 Loop time of 47.6651 on 1 procs for 1375 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 = -347.982513698 -347.984869516 -347.984869516 Force two-norm initial, final = 0.831464 9.25302e-11 Force max component initial, final = 0.757007 6.0229e-11 Final line search alpha, max atom move = 1 6.0229e-11 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.686 | 43.686 | 43.686 | 0.0 | 91.65 Neigh | 0.62251 | 0.62251 | 0.62251 | 0.0 | 1.31 Comm | 0.84899 | 0.84899 | 0.84899 | 0.0 | 1.78 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.023601 | 0.023601 | 0.023601 | 0.0 | 0.05 Other | | 2.483 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612107 -347.86938 -347.86938 189.64106 -297.25254 60.643246 805.53247 -347.86938 0 612200 -347.87326 -347.87326 -5.9521023 3.1261954 -7.2401528 -13.74235 -347.87326 0 612300 -347.87329 -347.87329 -4.1034618 3.0381108 -10.999761 -4.3487355 -347.87329 0 612400 -347.87329 -347.87329 0.21720054 0.24213367 -0.15162079 0.56108874 -347.87329 0 612500 -347.87329 -347.87329 -0.16103887 -0.14710053 -0.26458718 -0.071428894 -347.87329 0 612600 -347.87329 -347.87329 -0.18825253 -0.40444193 -0.22892539 0.068609733 -347.87329 0 612700 -347.87329 -347.87329 -0.033026193 0.025314379 0.041273256 -0.16566621 -347.87329 0 612800 -347.87329 -347.87329 -0.070991082 -0.0060905924 0.011174418 -0.21805707 -347.87329 0 612900 -347.87329 -347.87329 0.066371048 0.074744706 0.075178499 0.04918994 -347.87329 0 613000 -347.87329 -347.87329 0.070967396 0.12119743 0.1253543 -0.03364954 -347.87329 0 613100 -347.87329 -347.87329 0.016694086 0.033814607 0.035023993 -0.018756341 -347.87329 0 613200 -347.87329 -347.87329 -0.0037719825 -0.0023889851 -0.0022474115 -0.0066795509 -347.87329 0 613239 -347.87329 -347.87329 -0.0069194975 -0.0057943445 -0.0077426329 -0.0072215153 -347.87329 0 Loop time of 39.3796 on 1 procs for 1132 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 = -347.869378524 -347.87328681 -347.87328681 Force two-norm initial, final = 1.09234 1.57624e-05 Force max component initial, final = 0.986125 9.47959e-06 Final line search alpha, max atom move = 1 9.47959e-06 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.94 | 35.94 | 35.94 | 0.0 | 91.26 Neigh | 0.89125 | 0.89125 | 0.89125 | 0.0 | 2.26 Comm | 0.68502 | 0.68502 | 0.68502 | 0.0 | 1.74 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.06 Other | | 1.84 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613239 -347.74244 -347.74244 217.10187 -353.74645 78.454662 926.59741 -347.74244 0 613300 -347.7473 -347.7473 -39.095066 -37.008257 -10.923127 -69.353815 -347.7473 0 613400 -347.74744 -347.74744 1.4503707 -1.7194413 6.0790651 -0.0085117428 -347.74744 0 613500 -347.74744 -347.74744 -0.31984311 1.1468977 -2.4623013 0.3558743 -347.74744 0 613600 -347.74744 -347.74744 -0.18853521 -0.24563686 -0.23474817 -0.085220606 -347.74744 0 613700 -347.74744 -347.74744 0.05074897 -0.15321106 0.087796886 0.21766109 -347.74744 0 613800 -347.74744 -347.74744 0.016840224 0.23453143 -0.16430493 -0.019705831 -347.74744 0 613900 -347.74744 -347.74744 0.062612019 0.085840511 0.066240174 0.03575537 -347.74744 0 614000 -347.74744 -347.74744 -0.034424956 -0.028139987 -0.022863331 -0.05227155 -347.74744 0 614100 -347.74744 -347.74744 -0.034371979 -0.011731759 -0.013033126 -0.078351052 -347.74744 0 614200 -347.74744 -347.74744 -0.0200249 -0.0033046302 -0.0025615286 -0.054208541 -347.74744 0 614300 -347.74744 -347.74744 -0.0048244198 0.0021076535 0.0025603182 -0.019141231 -347.74744 0 614321 -347.74744 -347.74744 -0.0014813801 -0.0036033135 -0.0037885467 0.00294772 -347.74744 0 Loop time of 37.7778 on 1 procs for 1082 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 = -347.742444368 -347.747437191 -347.747437191 Force two-norm initial, final = 1.26139 8.53956e-06 Force max component initial, final = 1.13457 4.63949e-06 Final line search alpha, max atom move = 1 4.63949e-06 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.889 | 34.889 | 34.889 | 0.0 | 92.35 Neigh | 0.58624 | 0.58624 | 0.58624 | 0.0 | 1.55 Comm | 0.62027 | 0.62027 | 0.62027 | 0.0 | 1.64 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0026543 | 0.0026543 | 0.0026543 | 0.0 | 0.01 Other | | 1.679 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 68 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 : 614321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614321 -347.67914 -347.67914 115.55159 3.3070947 -145.40144 488.7491 -347.67914 0 614400 -347.68051 -347.68051 0.46026054 1.1140962 0.10399986 0.16268552 -347.68051 0 614500 -347.68052 -347.68052 -0.43968353 0.0092258315 -0.035389651 -1.2928868 -347.68052 0 614600 -347.68052 -347.68052 0.65168136 0.051990717 -0.26715183 2.1702052 -347.68052 0 614700 -347.68052 -347.68052 0.64796725 1.0251761 1.6326988 -0.71397313 -347.68052 0 614800 -347.68052 -347.68052 0.56887965 0.89939563 0.55611901 0.25112429 -347.68052 0 614900 -347.68052 -347.68052 0.16424862 -0.055262576 0.26334605 0.28466238 -347.68052 0 615000 -347.68052 -347.68052 -0.065496384 0.016077365 0.0099143518 -0.22248087 -347.68052 0 615091 -347.68052 -347.68052 0.036364027 0.012542655 0.028323877 0.06822555 -347.68052 0 Loop time of 26.7241 on 1 procs for 770 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 = -347.679137336 -347.680516946 -347.680516946 Force two-norm initial, final = 0.647528 9.85723e-05 Force max component initial, final = 0.598588 8.35518e-05 Final line search alpha, max atom move = 1 8.35518e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.745 | 24.745 | 24.745 | 0.0 | 92.59 Neigh | 0.67513 | 0.67513 | 0.67513 | 0.0 | 2.53 Comm | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.40 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 0.9273 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 615091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615091 -347.53738 -347.53738 240.52273 -365.91639 55.02163 1032.4629 -347.53738 0 615100 -347.54208 -347.54208 -93.458577 -142.18523 -17.183337 -121.00717 -347.54208 0 615200 -347.54327 -347.54327 6.8645015 13.71539 1.1767749 5.7013401 -347.54327 0 615300 -347.54333 -347.54333 -2.7526583 -6.8441137 -2.6569175 1.2430562 -347.54333 0 615400 -347.54333 -347.54333 0.11006481 -1.5337986 0.6149305 1.2490626 -347.54333 0 615500 -347.54333 -347.54333 0.07792589 -1.7294715 0.18550755 1.7777417 -347.54333 0 615600 -347.54333 -347.54333 0.44704354 0.1741967 0.39253904 0.77439489 -347.54333 0 615700 -347.54333 -347.54333 -0.27469537 -0.39368334 -0.10668184 -0.32372095 -347.54333 0 615800 -347.54333 -347.54333 -0.17504249 -0.20245338 -0.34879462 0.02612052 -347.54333 0 615900 -347.54333 -347.54333 0.024270209 -0.025828078 0.0035495221 0.095089182 -347.54333 0 616000 -347.54333 -347.54333 0.04520889 0.0085661087 0.014047034 0.11301353 -347.54333 0 616061 -347.54333 -347.54333 -0.038507916 -0.073148784 -0.064777037 0.022402073 -347.54333 0 Loop time of 34.2547 on 1 procs for 970 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 = -347.537376802 -347.543332639 -347.543332639 Force two-norm initial, final = 1.39091 0.000123441 Force max component initial, final = 1.26466 8.96465e-05 Final line search alpha, max atom move = 1 8.96465e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.406 | 31.406 | 31.406 | 0.0 | 91.68 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 3.18 Comm | 0.5625 | 0.5625 | 0.5625 | 0.0 | 1.64 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0022304 | 0.0022304 | 0.0022304 | 0.0 | 0.01 Other | | 1.194 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 616061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616061 -347.40762 -347.40762 229.50721 -361.75804 58.777456 991.50221 -347.40762 0 616100 -347.41272 -347.41272 -3.7218835 -25.438778 -25.759387 40.032515 -347.41272 0 616200 -347.413 -347.413 0.74359644 9.6295898 -3.6565463 -3.7422542 -347.413 0 616300 -347.41301 -347.41301 -0.10416684 -0.04820835 0.1216691 -0.38596128 -347.41301 0 616400 -347.41301 -347.41301 0.23462822 0.56937209 0.16486589 -0.030353331 -347.41301 0 616500 -347.41301 -347.41301 0.10358377 -0.1375968 0.42208741 0.026260703 -347.41301 0 616600 -347.41301 -347.41301 -0.075482926 -0.087405968 -0.16898254 0.02993973 -347.41301 0 616698 -347.41301 -347.41301 0.069993983 0.10050513 0.098749613 0.010727203 -347.41301 0 Loop time of 22.3818 on 1 procs for 637 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.407615604 -347.413007296 -347.413007296 Force two-norm initial, final = 1.33989 0.000173982 Force max component initial, final = 1.21483 0.000123203 Final line search alpha, max atom move = 1 0.000123203 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.859 | 20.859 | 20.859 | 0.0 | 93.20 Neigh | 0.34807 | 0.34807 | 0.34807 | 0.0 | 1.56 Comm | 0.39356 | 0.39356 | 0.39356 | 0.0 | 1.76 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 0.7792 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 616698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616698 -347.29138 -347.29138 207.96845 -333.29888 56.50827 900.69595 -347.29138 0 616700 -347.29176 -347.29176 114.47417 219.17783 156.37534 -32.13066 -347.29176 0 616800 -347.29575 -347.29575 -11.088137 -4.0453197 -21.574733 -7.6443594 -347.29575 0 616900 -347.29576 -347.29576 -0.63658271 -0.37707567 0.43505266 -1.9677251 -347.29576 0 617000 -347.29576 -347.29576 1.7801622 3.747379 -0.65814031 2.251248 -347.29576 0 617100 -347.29576 -347.29576 -0.012893067 0.12583281 -0.028520937 -0.13599108 -347.29576 0 617200 -347.29576 -347.29576 -0.015493711 -0.012006299 -0.033260952 -0.0012138831 -347.29576 0 617300 -347.29576 -347.29576 -0.00026880411 -0.00032277935 -0.00042324403 -6.0388946e-05 -347.29576 0 617400 -347.29576 -347.29576 -0.0016904734 -0.0020711512 -0.003046233 4.5963979e-05 -347.29576 0 617500 -347.29576 -347.29576 -0.00053127658 -0.00031233265 -0.00060931192 -0.00067218516 -347.29576 0 617600 -347.29576 -347.29576 -1.4544033e-06 0.00010692498 9.728532e-05 -0.00020857351 -347.29576 0 617645 -347.29576 -347.29576 4.2328758e-07 2.7925975e-06 -1.9187304e-06 3.9599557e-07 -347.29576 0 Loop time of 32.5405 on 1 procs for 947 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 = -347.291377514 -347.295758048 -347.295758048 Force two-norm initial, final = 1.21893 1.20287e-08 Force max component initial, final = 1.10387 3.42403e-09 Final line search alpha, max atom move = 1 3.42403e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.086 | 30.086 | 30.086 | 0.0 | 92.46 Neigh | 0.70454 | 0.70454 | 0.70454 | 0.0 | 2.17 Comm | 0.39854 | 0.39854 | 0.39854 | 0.0 | 1.22 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.01 Other | | 1.349 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 617645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617645 -347.19287 -347.19287 176.82986 -290.38905 50.303088 770.57554 -347.19287 0 617700 -347.19595 -347.19595 -61.663864 -49.67324 -88.722234 -46.596116 -347.19595 0 617800 -347.19605 -347.19605 -1.9937879 -2.9531046 -2.2472503 -0.78100884 -347.19605 0 617900 -347.19605 -347.19605 -0.38448802 -0.14479425 -0.82273506 -0.18593474 -347.19605 0 618000 -347.19605 -347.19605 -0.047961781 -0.0086618534 -0.015952517 -0.11927097 -347.19605 0 618100 -347.19605 -347.19605 0.0048963086 0.0076482277 0.0007173485 0.0063233496 -347.19605 0 618101 -347.19605 -347.19605 -0.0038904647 -0.030735817 0.10563313 -0.086568707 -347.19605 0 Loop time of 15.4904 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.192873457 -347.19605112 -347.19605112 Force two-norm initial, final = 1.04495 0.000174863 Force max component initial, final = 0.944633 0.000129512 Final line search alpha, max atom move = 1 0.000129512 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 90.68 Neigh | 0.61051 | 0.61051 | 0.61051 | 0.0 | 3.94 Comm | 0.27494 | 0.27494 | 0.27494 | 0.0 | 1.77 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021319 | 0.021319 | 0.021319 | 0.0 | 0.14 Other | | 0.5374 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7906 ave 7906 max 7906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 618101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618101 -347.11493 -347.11493 142.09947 -229.95695 41.549436 614.70592 -347.11493 0 618200 -347.11691 -347.11691 -4.2693022 15.773712 -50.95896 22.377341 -347.11691 0 618300 -347.11694 -347.11694 -0.52807595 -0.51510549 1.0384198 -2.1075422 -347.11694 0 618400 -347.11694 -347.11694 0.19928185 -0.28837572 1.4126774 -0.52645618 -347.11694 0 618500 -347.11694 -347.11694 0.60091239 1.7566235 0.40652051 -0.36040682 -347.11694 0 618600 -347.11694 -347.11694 -0.063063683 -0.067614135 -0.085797989 -0.035778924 -347.11694 0 618700 -347.11694 -347.11694 -0.035506369 0.018522729 0.10662273 -0.23166457 -347.11694 0 618774 -347.11694 -347.11694 0.05566763 0.074203977 0.055325587 0.037473326 -347.11694 0 Loop time of 22.7939 on 1 procs for 673 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.114925741 -347.116938844 -347.116938844 Force two-norm initial, final = 0.832818 0.000124746 Force max component initial, final = 0.753722 9.10122e-05 Final line search alpha, max atom move = 1 9.10122e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.383 | 20.383 | 20.383 | 0.0 | 89.42 Neigh | 0.91491 | 0.91491 | 0.91491 | 0.0 | 4.01 Comm | 0.45495 | 0.45495 | 0.45495 | 0.0 | 2.00 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.017811 | 0.017811 | 0.017811 | 0.0 | 0.08 Other | | 1.023 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 618774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618774 -347.05939 -347.05939 101.46916 -164.67291 30.47378 438.60662 -347.05939 0 618800 -347.06034 -347.06034 2.3837128 49.594869 16.203718 -58.647448 -347.06034 0 618900 -347.06042 -347.06042 1.7683222 4.1423479 2.9882675 -1.8256489 -347.06042 0 619000 -347.06042 -347.06042 0.39028549 0.50443709 0.25741596 0.40900343 -347.06042 0 619100 -347.06042 -347.06042 -0.49810386 -0.25871277 -0.88853456 -0.34706425 -347.06042 0 619200 -347.06042 -347.06042 0.029701827 0.045202822 0.039617662 0.0042849963 -347.06042 0 619300 -347.06042 -347.06042 0.015283931 0.020767048 0.036183461 -0.011098716 -347.06042 0 619304 -347.06042 -347.06042 -0.0049942622 0.0026942418 0.0020154314 -0.01969246 -347.06042 0 Loop time of 17.7968 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.059385833 -347.060418832 -347.060418832 Force two-norm initial, final = 0.594677 3.17263e-05 Force max component initial, final = 0.537895 2.41494e-05 Final line search alpha, max atom move = 1 2.41494e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.221 | 16.221 | 16.221 | 0.0 | 91.15 Neigh | 0.46422 | 0.46422 | 0.46422 | 0.0 | 2.61 Comm | 0.35316 | 0.35316 | 0.35316 | 0.0 | 1.98 Output | 0.020653 | 0.020653 | 0.020653 | 0.0 | 0.12 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.7363 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 619304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619304 -347.02735 -347.02735 58.747412 -95.275663 17.493001 254.0249 -347.02735 0 619400 -347.02771 -347.02771 -0.3473769 -0.45557858 -1.1319191 0.54536696 -347.02771 0 619500 -347.02771 -347.02771 -0.42273639 -0.54768145 -0.68606832 -0.034459392 -347.02771 0 619600 -347.02771 -347.02771 -0.057461215 -0.15985611 -0.019380041 0.0068525007 -347.02771 0 619700 -347.02771 -347.02771 -0.034784115 0.044078476 -0.0037373273 -0.14469349 -347.02771 0 619800 -347.02771 -347.02771 0.06177051 0.07613234 0.055411902 0.053767287 -347.02771 0 619811 -347.02771 -347.02771 0.049867847 0.088011188 0.057995974 0.0035963791 -347.02771 0 Loop time of 16.7457 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 = -347.027349826 -347.027706608 -347.027706608 Force two-norm initial, final = 0.344617 0.000134691 Force max component initial, final = 0.31157 0.000107962 Final line search alpha, max atom move = 1 0.000107962 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.394 | 15.394 | 15.394 | 0.0 | 91.93 Neigh | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.49 Comm | 0.36846 | 0.36846 | 0.36846 | 0.0 | 2.20 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011804 | 0.0011804 | 0.0011804 | 0.0 | 0.01 Other | | 0.7326 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 619811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619811 -347.01938 -347.01938 14.252119 -25.339785 3.9125308 64.183611 -347.01938 0 619900 -347.01942 -347.01942 1.139577 3.1377033 -0.62191304 0.9029407 -347.01942 0 620000 -347.01942 -347.01942 0.6635184 0.94860921 0.45905328 0.58289269 -347.01942 0 620100 -347.01942 -347.01942 -0.13760537 -0.20893786 -0.31707056 0.11319232 -347.01942 0 620200 -347.01942 -347.01942 0.11139821 0.1308954 0.09542853 0.1078707 -347.01942 0 620300 -347.01942 -347.01942 -0.027216078 -0.076063988 -0.063281006 0.057696759 -347.01942 0 620400 -347.01942 -347.01942 -0.0023962841 -0.00094531755 -0.006255441 1.1906252e-05 -347.01942 0 620500 -347.01942 -347.01942 -0.0023800733 -0.0013661844 -0.0016406969 -0.0041333387 -347.01942 0 620586 -347.01942 -347.01942 3.0347984e-07 3.5031059e-06 -3.1715509e-06 5.788845e-07 -347.01942 0 Loop time of 25.1591 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.019381041 -347.019418096 -347.019418096 Force two-norm initial, final = 0.089282 1.11771e-08 Force max component initial, final = 0.0787294 4.29714e-09 Final line search alpha, max atom move = 1 4.29714e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.314 | 23.314 | 23.314 | 0.0 | 92.67 Neigh | 0.19285 | 0.19285 | 0.19285 | 0.0 | 0.77 Comm | 0.33368 | 0.33368 | 0.33368 | 0.0 | 1.33 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.01 Other | | 1.316 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 620586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620586 -347.0356 -347.0356 -27.799308 48.58544 -7.9599069 -124.02346 -347.0356 0 620600 -347.03568 -347.03568 2.6005587 -31.090032 18.504765 20.386943 -347.03568 0 620700 -347.03569 -347.03569 -6.2208315 -9.5028845 -1.5818252 -7.577785 -347.03569 0 620800 -347.0357 -347.0357 0.7413661 0.47448227 0.85533988 0.89427615 -347.0357 0 620900 -347.0357 -347.0357 -0.41879097 -1.5997842 -0.087844621 0.43125597 -347.0357 0 621000 -347.0357 -347.0357 -0.049894843 -0.56617444 0.58206053 -0.16557061 -347.0357 0 621100 -347.0357 -347.0357 -0.15548147 -0.19238223 -0.13709402 -0.13696815 -347.0357 0 621200 -347.0357 -347.0357 -0.0051188143 0.009654389 0.0091529439 -0.034163776 -347.0357 0 621300 -347.0357 -347.0357 0.0067507624 -0.036062444 -0.086271781 0.14258651 -347.0357 0 621400 -347.0357 -347.0357 -0.0019177076 -0.00097960513 -0.015022881 0.010249363 -347.0357 0 621500 -347.0357 -347.0357 -0.001443502 0.0046177479 -3.5522517e-05 -0.0089127312 -347.0357 0 621600 -347.0357 -347.0357 0.00013433429 -4.9675879e-05 0.00025587136 0.0001968074 -347.0357 0 621648 -347.0357 -347.0357 -8.3176963e-06 -8.0366931e-06 -8.7747408e-06 -8.1416549e-06 -347.0357 0 Loop time of 34.5932 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.035597649 -347.035695341 -347.035695341 Force two-norm initial, final = 0.169755 3.21656e-08 Force max component initial, final = 0.152133 1.07633e-08 Final line search alpha, max atom move = 1 1.07633e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.363 | 32.363 | 32.363 | 0.0 | 93.55 Neigh | 0.24085 | 0.24085 | 0.24085 | 0.0 | 0.70 Comm | 0.59117 | 0.59117 | 0.59117 | 0.0 | 1.71 Output | 0.020875 | 0.020875 | 0.020875 | 0.0 | 0.06 Modify | 0.0023615 | 0.0023615 | 0.0023615 | 0.0 | 0.01 Other | | 1.375 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 28 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 : 621648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621648 -347.07571 -347.07571 -70.841132 115.00763 -20.422078 -307.10895 -347.07571 0 621700 -347.07621 -347.07621 3.9831535 -5.2029059 4.4076769 12.74469 -347.07621 0 621800 -347.07623 -347.07623 -0.32970505 -5.3106921 -3.4599307 7.7815076 -347.07623 0 621900 -347.07623 -347.07623 -0.0098693078 -0.28619873 0.51091718 -0.25432637 -347.07623 0 622000 -347.07623 -347.07623 0.066732102 0.21472587 0.086408026 -0.10093759 -347.07623 0 622100 -347.07623 -347.07623 -0.030722526 -0.039509612 0.12236398 -0.17502195 -347.07623 0 622155 -347.07623 -347.07623 0.064430176 0.012806204 0.048698285 0.13178604 -347.07623 0 Loop time of 17.3441 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 = -347.075705053 -347.076232517 -347.076232517 Force two-norm initial, final = 0.416255 0.000174619 Force max component initial, final = 0.376701 0.000161654 Final line search alpha, max atom move = 1 0.000161654 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 90.46 Neigh | 0.63006 | 0.63006 | 0.63006 | 0.0 | 3.63 Comm | 0.22754 | 0.22754 | 0.22754 | 0.0 | 1.31 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.01 Other | | 0.7961 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622155 -347.13895 -347.13895 -111.28316 179.34132 -32.58453 -480.60628 -347.13895 0 622200 -347.14013 -347.14013 -21.012707 6.7953413 -19.812395 -50.021066 -347.14013 0 622300 -347.14023 -347.14023 4.464206 8.283772 4.4401466 0.66869932 -347.14023 0 622400 -347.14023 -347.14023 0.62818403 0.63703891 0.72677407 0.5207391 -347.14023 0 622500 -347.14023 -347.14023 0.57291103 0.80612377 0.5358849 0.37672442 -347.14023 0 622600 -347.14023 -347.14023 -0.036420604 -0.29959205 0.459107 -0.26877677 -347.14023 0 622700 -347.14023 -347.14023 0.020375784 0.057394422 0.080352586 -0.076619655 -347.14023 0 622800 -347.14023 -347.14023 0.0015641248 0.0096439321 0.0046197839 -0.0095713415 -347.14023 0 622900 -347.14023 -347.14023 -0.0012101098 0.00029834514 -0.0027892305 -0.0011394442 -347.14023 0 622967 -347.14023 -347.14023 0.00322325 -0.0014220589 0.0056904179 0.0054013911 -347.14023 0 Loop time of 27.027 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.138945192 -347.140230566 -347.140230566 Force two-norm initial, final = 0.65083 9.80534e-06 Force max component initial, final = 0.589459 6.97853e-06 Final line search alpha, max atom move = 1 6.97853e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.861 | 24.861 | 24.861 | 0.0 | 91.99 Neigh | 0.61279 | 0.61279 | 0.61279 | 0.0 | 2.27 Comm | 0.48887 | 0.48887 | 0.48887 | 0.0 | 1.81 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 1.062 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51896 ave 51896 max 51896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51896 Ave neighs/atom = 447.379 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622967 -347.22396 -347.22396 -145.85588 238.78952 -41.159882 -635.19727 -347.22396 0 623000 -347.22607 -347.22607 23.468391 14.564021 1.8461976 53.994954 -347.22607 0 623100 -347.22623 -347.22623 -7.3345615 7.3346943 -25.558233 -3.780146 -347.22623 0 623200 -347.22625 -347.22625 -1.7471029 1.0692234 -1.6530016 -4.6575306 -347.22625 0 623300 -347.22625 -347.22625 0.2377666 0.21963026 0.49715418 -0.0034846563 -347.22625 0 623400 -347.22625 -347.22625 0.096089122 0.055622402 0.15696327 0.075681697 -347.22625 0 623500 -347.22625 -347.22625 0.20587336 0.2006221 0.18769807 0.22929992 -347.22625 0 623600 -347.22625 -347.22625 -0.091176041 -0.10105161 -0.13897127 -0.033505244 -347.22625 0 623700 -347.22625 -347.22625 0.024437812 0.016506785 0.017586092 0.039220559 -347.22625 0 623800 -347.22625 -347.22625 0.002040871 0.0022660454 0.0014486757 0.0024078919 -347.22625 0 623838 -347.22625 -347.22625 -0.00079147762 -0.00036528509 -0.0015748377 -0.00043431006 -347.22625 0 Loop time of 29.3539 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.223963168 -347.226248681 -347.226248681 Force two-norm initial, final = 0.860918 2.76346e-06 Force max component initial, final = 0.778948 1.93099e-06 Final line search alpha, max atom move = 1 1.93099e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.711 | 26.711 | 26.711 | 0.0 | 91.00 Neigh | 0.97506 | 0.97506 | 0.97506 | 0.0 | 3.32 Comm | 0.51555 | 0.51555 | 0.51555 | 0.0 | 1.76 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 1.15 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 623838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623838 -347.32858 -347.32858 -176.8183 287.43164 -48.26309 -769.62345 -347.32858 0 623900 -347.3319 -347.3319 11.109381 14.054985 9.877207 9.3959493 -347.3319 0 624000 -347.33199 -347.33199 -0.042889056 0.19796681 0.12915208 -0.45578605 -347.33199 0 624100 -347.33199 -347.33199 -2.8273885 -0.97939488 -3.6181745 -3.884596 -347.33199 0 624200 -347.33199 -347.33199 -0.097219013 -0.3562173 -0.02046853 0.085028796 -347.33199 0 624300 -347.33199 -347.33199 -0.094361558 0.19969675 -0.033599272 -0.44918215 -347.33199 0 624400 -347.33199 -347.33199 0.0077961152 0.01293614 -0.011124627 0.021576833 -347.33199 0 624500 -347.33199 -347.33199 -0.0059736693 -0.0066216462 -0.022101468 0.010802106 -347.33199 0 624600 -347.33199 -347.33199 -1.3858583e-05 -3.3155388e-05 -1.6923701e-05 8.5033396e-06 -347.33199 0 624700 -347.33199 -347.33199 1.7715856e-08 -9.5993603e-09 -1.390597e-07 2.0180663e-07 -347.33199 0 624744 -347.33199 -347.33199 -1.0875972e-08 -5.9148619e-09 -1.3944595e-08 -1.276846e-08 -347.33199 0 Loop time of 29.9093 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.328575974 -347.331991003 -347.331991003 Force two-norm initial, final = 1.04231 2.76784e-11 Force max component initial, final = 0.943614 1.70945e-11 Final line search alpha, max atom move = 1 1.70945e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.694 | 27.694 | 27.694 | 0.0 | 92.59 Neigh | 0.58663 | 0.58663 | 0.58663 | 0.0 | 1.96 Comm | 0.43994 | 0.43994 | 0.43994 | 0.0 | 1.47 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019891 | 0.0019891 | 0.0019891 | 0.0 | 0.01 Other | | 1.186 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 624744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624744 -347.44948 -347.44948 -202.44818 319.94598 -52.769739 -874.52078 -347.44948 0 624800 -347.45387 -347.45387 1.656103 -36.284562 39.098454 2.1544168 -347.45387 0 624900 -347.45399 -347.45399 -2.3672221 -0.98577279 -4.2546177 -1.8612759 -347.45399 0 625000 -347.45399 -347.45399 -1.3695229 -1.7377063 -1.6211712 -0.74969118 -347.45399 0 625100 -347.45399 -347.45399 0.0037695229 1.2668137 0.85389233 -2.1093975 -347.45399 0 625200 -347.45399 -347.45399 0.14016831 0.21225551 0.5741639 -0.36591447 -347.45399 0 625300 -347.45399 -347.45399 -0.26733668 -0.14462254 -0.26658223 -0.39080527 -347.45399 0 625400 -347.45399 -347.45399 0.092002658 0.19157765 0.14823088 -0.063800555 -347.45399 0 625500 -347.45399 -347.45399 -0.017266187 0.0080312488 -0.058757299 -0.0010725117 -347.45399 0 625600 -347.45399 -347.45399 -0.011678484 -0.056676369 -0.022740978 0.044381896 -347.45399 0 625700 -347.45399 -347.45399 -0.0063739623 -0.0052621051 -0.0045181904 -0.0093415915 -347.45399 0 625800 -347.45399 -347.45399 -4.1757855e-06 -0.0008536292 0.00078744281 5.3659033e-05 -347.45399 0 625861 -347.45399 -347.45399 0.0033062373 -0.0032689745 0.0081753065 0.00501238 -347.45399 0 Loop time of 36.974 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.449483869 -347.453990766 -347.453990766 Force two-norm initial, final = 1.18174 1.28614e-05 Force max component initial, final = 1.07198 1.00195e-05 Final line search alpha, max atom move = 1 1.00195e-05 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.873 | 33.873 | 33.873 | 0.0 | 91.61 Neigh | 0.67534 | 0.67534 | 0.67534 | 0.0 | 1.83 Comm | 0.5255 | 0.5255 | 0.5255 | 0.0 | 1.42 Output | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.00 Modify | 0.0029216 | 0.0029216 | 0.0029216 | 0.0 | 0.01 Other | | 1.897 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 625861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625861 -347.58194 -347.58194 -218.61795 338.41326 -54.144055 -940.12306 -347.58194 0 625900 -347.58695 -347.58695 -46.451166 29.868999 -103.87851 -65.343984 -347.58695 0 626000 -347.58725 -347.58725 9.0925012 31.599454 -21.0326 16.71065 -347.58725 0 626100 -347.58727 -347.58727 0.90864528 0.63230012 0.58373931 1.5098964 -347.58727 0 626200 -347.58727 -347.58727 -0.066857362 0.76844206 -0.6153552 -0.35365894 -347.58727 0 626300 -347.58727 -347.58727 -0.93641619 -0.31439467 -1.6350871 -0.85976677 -347.58727 0 626400 -347.58727 -347.58727 -0.05836572 -0.47524411 0.52612134 -0.22597439 -347.58727 0 626500 -347.58727 -347.58727 0.20549452 0.28548828 0.18597476 0.14502052 -347.58727 0 626600 -347.58727 -347.58727 0.13678775 0.033709452 0.095820213 0.28083357 -347.58727 0 626700 -347.58727 -347.58727 -0.015623086 0.0012824722 -0.029622445 -0.018529286 -347.58727 0 626800 -347.58727 -347.58727 -0.0087409255 -0.0017882292 -0.015924707 -0.0085098409 -347.58727 0 626900 -347.58727 -347.58727 -0.00017310096 -0.00049799299 0.0025555722 -0.002576882 -347.58727 0 627000 -347.58727 -347.58727 -1.4752614e-07 3.7562424e-07 -2.3595269e-07 -5.8224997e-07 -347.58727 0 627100 -347.58727 -347.58727 -8.3960721e-09 -9.5409149e-09 -1.4008722e-09 -1.4246429e-08 -347.58727 0 627141 -347.58727 -347.58727 -1.5921452e-08 1.2230278e-09 1.6392899e-08 -6.5380283e-08 -347.58727 0 Loop time of 42.7597 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.581935677 -347.587271613 -347.587271613 Force two-norm initial, final = 1.26834 8.76116e-11 Force max component initial, final = 1.15209 8.01317e-11 Final line search alpha, max atom move = 1 8.01317e-11 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.693 | 38.693 | 38.693 | 0.0 | 90.49 Neigh | 1.5149 | 1.5149 | 1.5149 | 0.0 | 3.54 Comm | 0.61538 | 0.61538 | 0.61538 | 0.0 | 1.44 Output | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.00 Modify | 0.0030489 | 0.0030489 | 0.0030489 | 0.0 | 0.01 Other | | 1.933 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 137 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 : 627141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627141 -347.71934 -347.71934 -224.09771 334.12323 -48.159464 -958.2569 -347.71934 0 627200 -347.72481 -347.72481 -11.484477 2.1917645 -2.4460172 -34.199178 -347.72481 0 627300 -347.725 -347.725 -5.7192298 -16.834003 1.5113979 -1.8350843 -347.725 0 627400 -347.72501 -347.72501 -0.46378955 -1.5759207 0.99655177 -0.81199974 -347.72501 0 627500 -347.72501 -347.72501 -1.2539602 -0.19774707 -2.1622298 -1.4019037 -347.72501 0 627600 -347.72501 -347.72501 -0.30103932 0.0050364649 -0.38300092 -0.52515352 -347.72501 0 627700 -347.72501 -347.72501 0.26964039 0.081253938 0.28156568 0.44610155 -347.72501 0 627800 -347.72501 -347.72501 0.046116939 0.41815827 -0.34149742 0.061689967 -347.72501 0 627900 -347.72501 -347.72501 0.020673889 0.086719902 0.021588229 -0.046286463 -347.72501 0 628000 -347.72501 -347.72501 0.018330933 -0.00048264937 0.0093512767 0.046124173 -347.72501 0 628100 -347.72501 -347.72501 -0.031247836 -0.044635835 -0.0040835723 -0.045024102 -347.72501 0 628200 -347.72501 -347.72501 0.0010285193 0.00065164788 0.0006413338 0.0017925761 -347.72501 0 628300 -347.72501 -347.72501 -0.00073784272 -0.00040390575 0.00013921883 -0.0019488412 -347.72501 0 628400 -347.72501 -347.72501 0.00030157726 4.6448964e-05 -0.00020219247 0.0010604753 -347.72501 0 628500 -347.72501 -347.72501 -0.00083471382 -2.3571313e-05 -0.00019294804 -0.0022876221 -347.72501 0 628589 -347.72501 -347.72501 1.1048807e-06 -4.0586765e-05 -7.9260682e-05 0.00012316209 -347.72501 0 Loop time of 48.3528 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.719340179 -347.725007799 -347.725007799 Force two-norm initial, final = 1.28846 2.32789e-07 Force max component initial, final = 1.17399 1.50912e-07 Final line search alpha, max atom move = 1 1.50912e-07 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.064 | 44.064 | 44.064 | 0.0 | 91.13 Neigh | 1.1071 | 1.1071 | 1.1071 | 0.0 | 2.29 Comm | 0.98343 | 0.98343 | 0.98343 | 0.0 | 2.03 Output | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.00 Modify | 0.024366 | 0.024366 | 0.024366 | 0.0 | 0.05 Other | | 2.174 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 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 : 628589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628589 -347.85315 -347.85315 -215.67939 306.92951 -33.524375 -920.44329 -347.85315 0 628600 -347.85731 -347.85731 67.268287 0.3243172 108.21552 93.26503 -347.85731 0 628700 -347.8584 -347.8584 -3.4272204 -26.196818 59.051117 -43.13596 -347.8584 0 628800 -347.85846 -347.85846 -0.6106498 0.78771404 0.25107248 -2.8707359 -347.85846 0 628900 -347.85846 -347.85846 -0.57711247 0.20589311 -0.43710105 -1.5001295 -347.85846 0 629000 -347.85846 -347.85846 0.10669858 1.3973244 -0.32821757 -0.74901111 -347.85846 0 629100 -347.85846 -347.85846 -0.61128089 -0.93404897 -0.35371162 -0.54608208 -347.85846 0 629200 -347.85846 -347.85846 -0.1534309 -0.026049228 -0.082619696 -0.35162377 -347.85846 0 629300 -347.85846 -347.85846 -0.0148648 -0.06535809 -0.015062814 0.035826505 -347.85846 0 629400 -347.85846 -347.85846 -0.073060927 -0.06358657 -0.028643972 -0.12695224 -347.85846 0 629500 -347.85846 -347.85846 -0.03782375 -0.004970791 0.0098598938 -0.11836035 -347.85846 0 629595 -347.85846 -347.85846 -0.065932152 -0.10121579 -0.10867958 0.012098913 -347.85846 0 Loop time of 33.6574 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.853150987 -347.858461623 -347.858461623 Force two-norm initial, final = 1.23176 0.000182872 Force max component initial, final = 1.12735 0.000133087 Final line search alpha, max atom move = 1 0.000133087 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.491 | 30.491 | 30.491 | 0.0 | 90.59 Neigh | 1.0393 | 1.0393 | 1.0393 | 0.0 | 3.09 Comm | 0.54873 | 0.54873 | 0.54873 | 0.0 | 1.63 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0024419 | 0.0024419 | 0.0024419 | 0.0 | 0.01 Other | | 1.576 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 629595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629595 -347.97306 -347.97306 -192.07351 250.72983 -14.604065 -812.3463 -347.97306 0 629600 -347.97583 -347.97583 78.016561 174.73654 52.348895 6.9642501 -347.97583 0 629700 -347.97727 -347.97727 -0.63188945 2.1513391 -8.2269791 4.1799716 -347.97727 0 629800 -347.97727 -347.97727 -0.12531317 -0.41467741 -0.36399867 0.40273658 -347.97727 0 629900 -347.97727 -347.97727 -1.7880204 -2.6120666 -2.5262911 -0.22570355 -347.97727 0 630000 -347.97727 -347.97727 0.034418284 -0.0087418964 -0.044327986 0.15632473 -347.97727 0 630100 -347.97727 -347.97727 -0.098119168 -0.06498842 0.12029617 -0.34966526 -347.97727 0 630200 -347.97727 -347.97727 0.096863185 0.16565899 0.06290077 0.0620298 -347.97727 0 630300 -347.97727 -347.97727 -0.0019334936 -0.027338829 0.023125049 -0.0015867005 -347.97727 0 630400 -347.97727 -347.97727 0.014976254 0.018548029 0.0065394565 0.019841277 -347.97727 0 630500 -347.97727 -347.97727 0.00055212623 0.00087034237 0.00027255598 0.00051348034 -347.97727 0 630545 -347.97727 -347.97727 0.00028446945 0.00062029322 2.7215429e-05 0.00020589971 -347.97727 0 Loop time of 31.6212 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.973058528 -347.97727499 -347.97727499 Force two-norm initial, final = 1.07982 1.51691e-06 Force max component initial, final = 0.994697 7.59199e-07 Final line search alpha, max atom move = 1 7.59199e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.85 | 28.85 | 28.85 | 0.0 | 91.24 Neigh | 0.77877 | 0.77877 | 0.77877 | 0.0 | 2.46 Comm | 0.48649 | 0.48649 | 0.48649 | 0.0 | 1.54 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.07 Other | | 1.482 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 630545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630545 -348.068 -348.068 -152.48292 165.99398 13.349747 -636.79249 -348.068 0 630600 -348.07055 -348.07055 -27.258805 13.75708 -21.953423 -73.58007 -348.07055 0 630700 -348.07062 -348.07062 -1.0559109 2.0590714 -1.2393964 -3.9874076 -348.07062 0 630800 -348.07062 -348.07062 -0.10711888 4.7547932 -6.0847292 1.0085793 -348.07062 0 630900 -348.07062 -348.07062 0.71400106 -0.61624537 0.70656026 2.0516883 -348.07062 0 631000 -348.07062 -348.07062 -0.26698785 -0.11562086 -0.18946838 -0.49587431 -348.07062 0 631100 -348.07062 -348.07062 -0.044724672 0.35832749 -0.082350049 -0.41015146 -348.07062 0 631200 -348.07062 -348.07062 -0.01962854 0.070659064 -0.028479806 -0.10106488 -348.07062 0 631300 -348.07062 -348.07062 0.0013132234 0.002118243 0.0026166122 -0.00079518491 -348.07062 0 631400 -348.07062 -348.07062 -0.0048360598 -0.0029828717 -0.0031177585 -0.0084075493 -348.07062 0 631496 -348.07062 -348.07062 -0.0050306125 -0.0091151834 0.0016856138 -0.0076622679 -348.07062 0 Loop time of 32.0464 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.068000591 -348.070624615 -348.070624615 Force two-norm initial, final = 0.836985 1.48528e-05 Force max component initial, final = 0.77957 1.11552e-05 Final line search alpha, max atom move = 1 1.11552e-05 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.941 | 28.941 | 28.941 | 0.0 | 90.31 Neigh | 1.1214 | 1.1214 | 1.1214 | 0.0 | 3.50 Comm | 0.54322 | 0.54322 | 0.54322 | 0.0 | 1.70 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0021689 | 0.0021689 | 0.0021689 | 0.0 | 0.01 Other | | 1.438 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 631496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631496 -348.12801 -348.12801 -93.954708 61.683628 49.512097 -393.05985 -348.12801 0 631500 -348.12866 -348.12866 157.94345 87.866239 206.31017 179.65396 -348.12866 0 631600 -348.12905 -348.12905 1.2423495 0.27710624 3.4306386 0.019303639 -348.12905 0 631700 -348.12906 -348.12906 0.35997346 -1.6017508 3.9696735 -1.2880023 -348.12906 0 631800 -348.12906 -348.12906 -0.31922355 1.8543105 -1.3160661 -1.4959151 -348.12906 0 631900 -348.12906 -348.12906 0.050996139 -0.006820502 0.029292357 0.13051656 -348.12906 0 632000 -348.12906 -348.12906 -0.021765003 -0.0085726911 -0.043447631 -0.013274687 -348.12906 0 632100 -348.12906 -348.12906 -0.0074611887 -0.0052054596 -0.006620482 -0.010557624 -348.12906 0 632200 -348.12906 -348.12906 8.4918205e-05 -0.00089271463 -0.0028268534 0.0039743226 -348.12906 0 632300 -348.12906 -348.12906 1.7641559e-07 1.0138984e-06 6.3310741e-07 -1.117759e-06 -348.12906 0 632339 -348.12906 -348.12906 3.0884346e-07 2.9293839e-07 4.6518824e-07 1.6840376e-07 -348.12906 0 Loop time of 27.9797 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128011707 -348.129057483 -348.129057483 Force two-norm initial, final = 0.51149 7.12654e-10 Force max component initial, final = 0.481106 5.69328e-10 Final line search alpha, max atom move = 1 5.69328e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.523 | 25.523 | 25.523 | 0.0 | 91.22 Neigh | 0.75625 | 0.75625 | 0.75625 | 0.0 | 2.70 Comm | 0.45648 | 0.45648 | 0.45648 | 0.0 | 1.63 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.00179 | 0.00179 | 0.00179 | 0.0 | 0.01 Other | | 1.242 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 632339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632339 -348.14668 -348.14668 -28.293195 -55.531587 87.401588 -116.74959 -348.14668 0 632400 -348.1468 -348.1468 1.149913 -4.1499967 -1.3206222 8.9203579 -348.1468 0 632500 -348.14681 -348.14681 -1.8177043 -4.1923592 -1.8855637 0.62481006 -348.14681 0 632600 -348.14681 -348.14681 0.80051063 -0.99745755 0.69507755 2.7039119 -348.14681 0 632700 -348.14681 -348.14681 -0.1183145 -0.1904112 -0.0060346363 -0.15849768 -348.14681 0 632800 -348.14681 -348.14681 0.014887498 0.024361558 0.023303791 -0.0030028536 -348.14681 0 632900 -348.14681 -348.14681 -0.056547778 -0.06831358 -0.056069313 -0.045260442 -348.14681 0 633000 -348.14681 -348.14681 -0.045166056 -0.057991905 -0.065175025 -0.012331237 -348.14681 0 633016 -348.14681 -348.14681 -0.015956113 -0.021102363 -0.024121274 -0.0026447012 -348.14681 0 Loop time of 22.6306 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.146676259 -348.146812556 -348.146812556 Force two-norm initial, final = 0.197917 3.98593e-05 Force max component initial, final = 0.142887 2.95189e-05 Final line search alpha, max atom move = 1 2.95189e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.823 | 20.823 | 20.823 | 0.0 | 92.01 Neigh | 0.61848 | 0.61848 | 0.61848 | 0.0 | 2.73 Comm | 0.44537 | 0.44537 | 0.44537 | 0.0 | 1.97 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.017757 | 0.017757 | 0.017757 | 0.0 | 0.08 Other | | 0.7253 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 633016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633016 -348.12318 -348.12318 36.307377 -175.56412 122.91596 161.57028 -348.12318 0 633100 -348.12341 -348.12341 -0.57628817 -0.35463164 -0.22668737 -1.1475455 -348.12341 0 633200 -348.12341 -348.12341 0.46029226 -0.15302998 0.62481301 0.90909376 -348.12341 0 633300 -348.12341 -348.12341 -0.26378262 -0.48476907 -0.44218094 0.13560215 -348.12341 0 633400 -348.12341 -348.12341 0.031326622 0.12343618 0.13249129 -0.16194761 -348.12341 0 633500 -348.12341 -348.12341 -0.074811156 -0.10013596 -0.10992236 -0.014375146 -348.12341 0 633567 -348.12341 -348.12341 0.015275759 0.033957958 0.031344462 -0.019475143 -348.12341 0 Loop time of 18.1805 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.123183793 -348.123413904 -348.123413904 Force two-norm initial, final = 0.334913 6.18167e-05 Force max component initial, final = 0.214862 4.15664e-05 Final line search alpha, max atom move = 1 4.15664e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.707 | 16.707 | 16.707 | 0.0 | 91.90 Neigh | 0.38454 | 0.38454 | 0.38454 | 0.0 | 2.12 Comm | 0.1896 | 0.1896 | 0.1896 | 0.0 | 1.04 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.01 Other | | 0.8975 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 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 : 633567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633567 -348.06258 -348.06258 100.30306 -275.25929 152.10237 424.06611 -348.06258 0 633600 -348.06369 -348.06369 -102.04084 -95.621528 -130.66158 -79.839415 -348.06369 0 633700 -348.06376 -348.06376 0.8040922 4.9863143 -6.4117441 3.8377064 -348.06376 0 633800 -348.06376 -348.06376 -0.17712115 2.1867572 -2.3548143 -0.36330629 -348.06376 0 633900 -348.06376 -348.06376 -0.21513581 -1.7126151 0.22523446 0.84197321 -348.06376 0 634000 -348.06376 -348.06376 0.028572923 -0.32365859 -0.095910146 0.50528751 -348.06376 0 634092 -348.06376 -348.06376 0.010401755 -0.019967076 0.033746783 0.01742556 -348.06376 0 Loop time of 17.9429 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.062583541 -348.06376409 -348.06376409 Force two-norm initial, final = 0.664033 6.11843e-05 Force max component initial, final = 0.519009 4.13011e-05 Final line search alpha, max atom move = 1 4.13011e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 89.29 Neigh | 0.7674 | 0.7674 | 0.7674 | 0.0 | 4.28 Comm | 0.35297 | 0.35297 | 0.35297 | 0.0 | 1.97 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.01 Other | | 0.7993 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634092 -347.97435 -347.97435 144.15344 -354.74165 169.89815 617.30382 -347.97435 0 634100 -347.97611 -347.97611 -315.83674 -340.75855 -460.01447 -146.7372 -347.97611 0 634200 -347.97676 -347.97676 -0.67337873 -0.45776935 2.6204146 -4.1827815 -347.97676 0 634300 -347.97677 -347.97677 -0.27381915 -0.68069559 0.14324319 -0.28400505 -347.97677 0 634400 -347.97677 -347.97677 -0.24543326 0.41681633 -0.79306584 -0.36005027 -347.97677 0 634500 -347.97677 -347.97677 0.076833737 -0.052322522 0.29538309 -0.012559361 -347.97677 0 634600 -347.97677 -347.97677 -0.065698816 -0.0688964 -0.20110271 0.07290266 -347.97677 0 634700 -347.97677 -347.97677 -0.12203448 -0.0037745266 -0.013552548 -0.34877637 -347.97677 0 634800 -347.97677 -347.97677 0.019174323 -0.036366699 -0.044205676 0.13809535 -347.97677 0 634900 -347.97677 -347.97677 0.0046608825 0.0028409326 0.0034221648 0.0077195502 -347.97677 0 635000 -347.97677 -347.97677 0.002755623 0.0033739039 0.0047553835 0.00013758176 -347.97677 0 635092 -347.97677 -347.97677 0.000471829 0.0014895841 0.0010188388 -0.0010929359 -347.97677 0 Loop time of 32.8372 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.974351351 -347.976765883 -347.976765883 Force two-norm initial, final = 0.923203 2.58586e-06 Force max component initial, final = 0.755589 1.82405e-06 Final line search alpha, max atom move = 1 1.82405e-06 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.259 | 30.259 | 30.259 | 0.0 | 92.15 Neigh | 0.45221 | 0.45221 | 0.45221 | 0.0 | 1.38 Comm | 0.62639 | 0.62639 | 0.62639 | 0.0 | 1.91 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 0.01 Other | | 1.497 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 635092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635092 -347.86968 -347.86968 175.97272 -397.10323 175.53422 749.48718 -347.86968 0 635100 -347.87217 -347.87217 -372.18484 -434.09265 -540.09716 -142.36471 -347.87217 0 635200 -347.87307 -347.87307 -0.97704954 -0.67819872 -2.5081196 0.25516968 -347.87307 0 635300 -347.87308 -347.87308 -0.16562697 -0.32407844 -0.046438585 -0.12636388 -347.87308 0 635400 -347.87308 -347.87308 -1.2510709 -1.0431196 0.0047347885 -2.7148278 -347.87308 0 635500 -347.87308 -347.87308 0.086694548 -0.15595225 0.18918022 0.22685567 -347.87308 0 635600 -347.87308 -347.87308 0.047223529 0.032083553 0.043989564 0.06559747 -347.87308 0 635700 -347.87308 -347.87308 0.029300142 0.002995248 -0.0011873961 0.086092574 -347.87308 0 635800 -347.87308 -347.87308 -0.018617376 -0.007042681 -0.021742486 -0.027066961 -347.87308 0 635900 -347.87308 -347.87308 0.0063291044 0.0031128131 0.0049448697 0.01092963 -347.87308 0 636000 -347.87308 -347.87308 7.3483126e-05 -0.00061840557 -0.00025274475 0.0010915997 -347.87308 0 636100 -347.87308 -347.87308 -0.0016835024 -0.001931108 -0.004778845 0.001659446 -347.87308 0 636200 -347.87308 -347.87308 -0.0010106389 -0.0018654449 -0.00019886625 -0.00096760569 -347.87308 0 636300 -347.87308 -347.87308 6.0735493e-08 -6.6188651e-08 5.4612532e-07 -2.9773019e-07 -347.87308 0 636376 -347.87308 -347.87308 -4.7177124e-09 -5.4090316e-09 -2.9185995e-09 -5.8255062e-09 -347.87308 0 Loop time of 42.5448 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.869679257 -347.873084958 -347.873084958 Force two-norm initial, final = 1.09341 1.11613e-11 Force max component initial, final = 0.917525 7.13065e-12 Final line search alpha, max atom move = 1 7.13065e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 92.80 Neigh | 0.80816 | 0.80816 | 0.80816 | 0.0 | 1.90 Comm | 0.67476 | 0.67476 | 0.67476 | 0.0 | 1.59 Output | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.05 Modify | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.01 Other | | 1.558 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 636376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636376 -347.75934 -347.75934 187.82369 -409.63865 171.02702 802.08271 -347.75934 0 636400 -347.76278 -347.76278 -21.018349 -14.050933 -30.947178 -18.056937 -347.76278 0 636500 -347.76315 -347.76315 -4.5374748 -10.714763 -6.0476654 3.1500037 -347.76315 0 636600 -347.76315 -347.76315 -0.28908875 -0.27874713 0.19694482 -0.78546394 -347.76315 0 636700 -347.76315 -347.76315 0.67954988 0.98562705 0.059045712 0.99397687 -347.76315 0 636800 -347.76315 -347.76315 1.0678988 1.3064358 1.4355235 0.46173696 -347.76315 0 636900 -347.76315 -347.76315 0.073993798 -0.15055281 0.42134615 -0.048811952 -347.76315 0 637000 -347.76315 -347.76315 0.16584298 -0.072544038 0.26846617 0.30160681 -347.76315 0 637100 -347.76315 -347.76315 0.16015422 -0.21056044 0.18283905 0.50818406 -347.76315 0 637200 -347.76315 -347.76315 -0.046525409 -0.04335637 -0.050877676 -0.045342181 -347.76315 0 637300 -347.76315 -347.76315 0.010062716 -0.047968339 0.023414686 0.054741801 -347.76315 0 637400 -347.76315 -347.76315 -0.0091747805 -0.0096531424 -0.012052473 -0.0058187257 -347.76315 0 637500 -347.76315 -347.76315 -9.1250324e-05 -0.00053125267 0.001920272 -0.0016627702 -347.76315 0 637600 -347.76315 -347.76315 0.00017168997 -0.00011174749 0.00019674353 0.00043007386 -347.76315 0 637700 -347.76315 -347.76315 -0.00013938503 -4.4009627e-05 -8.0998499e-05 -0.00029314698 -347.76315 0 637754 -347.76315 -347.76315 0.00053741186 0.00062982758 -0.0006309561 0.0016133641 -347.76315 0 Loop time of 45.5281 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.759344636 -347.763153356 -347.763153356 Force two-norm initial, final = 1.15785 2.30606e-06 Force max component initial, final = 0.9821 1.9752e-06 Final line search alpha, max atom move = 1 1.9752e-06 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.968 | 41.968 | 41.968 | 0.0 | 92.18 Neigh | 0.94642 | 0.94642 | 0.94642 | 0.0 | 2.08 Comm | 0.73544 | 0.73544 | 0.73544 | 0.0 | 1.62 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.023389 | 0.023389 | 0.023389 | 0.0 | 0.05 Other | | 1.854 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637754 -347.65238 -347.65238 185.58621 -392.1092 157.86384 791.00397 -347.65238 0 637800 -347.65587 -347.65587 8.7277046 8.6513709 18.478664 -0.94692155 -347.65587 0 637900 -347.656 -347.656 -0.40391394 2.5325849 -1.1992254 -2.5451013 -347.656 0 638000 -347.656 -347.656 0.11643623 0.41600954 -0.36017397 0.29347311 -347.656 0 638100 -347.656 -347.656 -0.5896202 -0.93803959 0.079161231 -0.90998223 -347.656 0 638200 -347.656 -347.656 0.19132094 0.25526489 0.013326323 0.3053716 -347.656 0 638300 -347.656 -347.656 -0.010170707 -0.085864733 0.0086993515 0.046653261 -347.656 0 638400 -347.656 -347.656 -0.025493528 -0.04005709 -0.014405732 -0.022017761 -347.656 0 638500 -347.656 -347.656 -0.001952749 -0.00029599952 -0.003541353 -0.0020208946 -347.656 0 638600 -347.656 -347.656 0.0040338867 -0.0012210452 0.0019894936 0.011333212 -347.656 0 638700 -347.656 -347.656 0.0017990946 0.0016416268 0.001767536 0.0019881209 -347.656 0 638800 -347.656 -347.656 -1.1390937e-05 -1.6657934e-05 -2.1643854e-05 4.1289754e-06 -347.656 0 638803 -347.656 -347.656 3.7539815e-05 1.0246206e-05 9.1778469e-05 1.059477e-05 -347.656 0 Loop time of 34.7607 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.6523835 -347.655998874 -347.655998874 Force two-norm initial, final = 1.13292 1.14077e-07 Force max component initial, final = 0.968739 1.1241e-07 Final line search alpha, max atom move = 1 1.1241e-07 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.912 | 31.912 | 31.912 | 0.0 | 91.80 Neigh | 0.74501 | 0.74501 | 0.74501 | 0.0 | 2.14 Comm | 0.44671 | 0.44671 | 0.44671 | 0.0 | 1.29 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0024531 | 0.0024531 | 0.0024531 | 0.0 | 0.01 Other | | 1.654 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 638803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638803 -347.55576 -347.55576 170.46707 -351.51514 137.41573 725.50062 -347.55576 0 638900 -347.55873 -347.55873 2.2395904 -2.5217636 10.038935 -0.79840036 -347.55873 0 639000 -347.55874 -347.55874 0.41569528 0.74884328 -0.8864579 1.3847005 -347.55874 0 639100 -347.55874 -347.55874 -0.52183633 0.24897816 -0.49877205 -1.3157151 -347.55874 0 639200 -347.55874 -347.55874 -0.12774568 -0.056406449 0.015673586 -0.34250417 -347.55874 0 639300 -347.55874 -347.55874 0.30642625 0.28579756 0.48123213 0.15224907 -347.55874 0 639400 -347.55874 -347.55874 0.19107875 0.20670498 0.07033838 0.2961929 -347.55874 0 639500 -347.55874 -347.55874 -0.066689728 -0.18437252 -0.083499368 0.067802702 -347.55874 0 639600 -347.55874 -347.55874 -0.088476845 -0.082101796 -0.11124288 -0.072085857 -347.55874 0 639700 -347.55874 -347.55874 -0.032104803 -0.048098521 -0.0439003 -0.0043155871 -347.55874 0 639800 -347.55874 -347.55874 -0.042297718 -0.059205276 -0.062079869 -0.0056080098 -347.55874 0 639900 -347.55874 -347.55874 0.007908396 0.0084647456 0.0084465653 0.0068138771 -347.55874 0 640000 -347.55874 -347.55874 0.00032902825 -0.001659354 0.00092821824 0.0017182205 -347.55874 0 640100 -347.55874 -347.55874 -0.00093318247 -0.0013729737 0.0007250327 -0.0021516064 -347.55874 0 640200 -347.55874 -347.55874 8.7198269e-05 0.00068202034 -0.00062084315 0.00020041762 -347.55874 0 640300 -347.55874 -347.55874 1.0315867e-07 1.4020441e-07 3.9764968e-07 -2.2837808e-07 -347.55874 0 640353 -347.55874 -347.55874 3.1101044e-08 2.0550751e-08 4.0946443e-08 3.1805939e-08 -347.55874 0 Loop time of 50.7947 on 1 procs for 1550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.555759413 -347.558740745 -347.558740745 Force two-norm initial, final = 1.03302 9.49159e-11 Force max component initial, final = 0.888706 5.01622e-11 Final line search alpha, max atom move = 1 5.01622e-11 Iterations, force evaluations = 1550 3100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.035 | 47.035 | 47.035 | 0.0 | 92.60 Neigh | 0.5248 | 0.5248 | 0.5248 | 0.0 | 1.03 Comm | 0.72411 | 0.72411 | 0.72411 | 0.0 | 1.43 Output | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.00 Modify | 0.023733 | 0.023733 | 0.023733 | 0.0 | 0.05 Other | | 2.486 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640353 -347.47451 -347.47451 144.58696 -293.06905 113.23756 613.59237 -347.47451 0 640400 -347.47656 -347.47656 -7.3200451 1.8506237 1.2854177 -25.096177 -347.47656 0 640500 -347.47664 -347.47664 3.8902198 4.0397175 6.3576454 1.2732964 -347.47664 0 640600 -347.47664 -347.47664 -0.14929167 0.32780129 -0.28179747 -0.49387881 -347.47664 0 640700 -347.47664 -347.47664 0.1726867 -0.097202755 -0.36689462 0.98215748 -347.47664 0 640800 -347.47664 -347.47664 -0.0028303356 -0.51134211 -0.018993329 0.52184444 -347.47664 0 640900 -347.47664 -347.47664 0.064678427 -0.18749236 -0.061858901 0.44338654 -347.47664 0 641000 -347.47664 -347.47664 0.1710961 0.23815333 0.1767386 0.098396362 -347.47664 0 641100 -347.47664 -347.47664 -0.075042589 -0.026171146 -0.087615204 -0.11134142 -347.47664 0 641200 -347.47664 -347.47664 0.028437651 0.048192356 0.050125214 -0.013004618 -347.47664 0 641271 -347.47664 -347.47664 -0.0058672544 0.0040496502 0.0025580992 -0.024209513 -347.47664 0 Loop time of 30.4 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.474514607 -347.476636615 -347.476636615 Force two-norm initial, final = 0.870971 3.06791e-05 Force max component initial, final = 0.751773 2.96592e-05 Final line search alpha, max atom move = 1 2.96592e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.973 | 27.973 | 27.973 | 0.0 | 92.02 Neigh | 0.74436 | 0.74436 | 0.74436 | 0.0 | 2.45 Comm | 0.41281 | 0.41281 | 0.41281 | 0.0 | 1.36 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0020306 | 0.0020306 | 0.0020306 | 0.0 | 0.01 Other | | 1.267 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 641271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641271 -347.41214 -347.41214 110.6954 -225.40636 84.253569 473.23899 -347.41214 0 641300 -347.41331 -347.41331 61.678703 61.583056 141.50986 -18.056801 -347.41331 0 641400 -347.4134 -347.4134 -1.0418295 0.88563502 -2.1202025 -1.8909209 -347.4134 0 641500 -347.4134 -347.4134 -0.030742691 -0.21997049 1.1081087 -0.9803663 -347.4134 0 641600 -347.4134 -347.4134 -0.13474201 -0.79123303 -0.83101902 1.218026 -347.4134 0 641700 -347.4134 -347.4134 0.14660053 0.016928932 0.23978264 0.18309 -347.4134 0 641800 -347.4134 -347.4134 0.20207042 0.20754764 0.41867868 -0.020015044 -347.4134 0 641900 -347.4134 -347.4134 -0.026270676 -0.050737903 -0.06258552 0.034511394 -347.4134 0 642000 -347.4134 -347.4134 -0.027950174 -0.023758292 -0.0097416639 -0.050350566 -347.4134 0 642100 -347.4134 -347.4134 0.0049780308 0.0066388117 0.015580973 -0.0072856926 -347.4134 0 642200 -347.4134 -347.4134 7.1626875e-05 -0.00072362531 -0.00022199972 0.0011605057 -347.4134 0 642300 -347.4134 -347.4134 0.00031258779 -0.00086099312 0.00012096995 0.0016777865 -347.4134 0 642400 -347.4134 -347.4134 1.2024082e-07 -1.8695698e-08 5.0767955e-07 -1.2826139e-07 -347.4134 0 642421 -347.4134 -347.4134 -3.6677646e-07 -4.0418928e-07 -3.6352788e-07 -3.3261221e-07 -347.4134 0 Loop time of 37.7866 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.412139235 -347.413401141 -347.413401141 Force two-norm initial, final = 0.67085 7.84426e-10 Force max component initial, final = 0.579912 4.95423e-10 Final line search alpha, max atom move = 1 4.95423e-10 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.023 | 35.023 | 35.023 | 0.0 | 92.69 Neigh | 0.4907 | 0.4907 | 0.4907 | 0.0 | 1.30 Comm | 0.6405 | 0.6405 | 0.6405 | 0.0 | 1.70 Output | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.00 Modify | 0.02297 | 0.02297 | 0.02297 | 0.0 | 0.06 Other | | 1.608 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 642421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642421 -347.37088 -347.37088 73.66532 -147.66289 54.885136 313.77371 -347.37088 0 642500 -347.37143 -347.37143 -1.7137198 -10.071102 -2.8311906 7.7611329 -347.37143 0 642600 -347.37144 -347.37144 0.46065603 0.68426604 3.5250041 -2.8273021 -347.37144 0 642700 -347.37145 -347.37145 -0.55986285 -0.98207168 -0.74583601 0.048319153 -347.37145 0 642800 -347.37145 -347.37145 0.26441922 0.25734575 0.21106769 0.32484423 -347.37145 0 642900 -347.37145 -347.37145 -0.33827203 -0.72989873 0.3143809 -0.59929824 -347.37145 0 643000 -347.37145 -347.37145 0.23307754 -0.062013901 0.41374882 0.34749771 -347.37145 0 643100 -347.37145 -347.37145 -0.18325345 -0.21128007 -0.17935839 -0.15912188 -347.37145 0 643200 -347.37145 -347.37145 -0.024726704 0.20864771 0.01757741 -0.30040523 -347.37145 0 643300 -347.37145 -347.37145 -0.00058657369 -0.045200292 0.055565644 -0.012125074 -347.37145 0 643400 -347.37145 -347.37145 0.008752362 0.0065968546 0.0082751574 0.011385074 -347.37145 0 643403 -347.37145 -347.37145 0.038612994 0.070891917 0.05467667 -0.0097296061 -347.37145 0 Loop time of 32.5378 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.370884621 -347.371445973 -347.371445973 Force two-norm initial, final = 0.443865 0.00011084 Force max component initial, final = 0.384553 8.68978e-05 Final line search alpha, max atom move = 1 8.68978e-05 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 91.65 Neigh | 0.60439 | 0.60439 | 0.60439 | 0.0 | 1.86 Comm | 0.60704 | 0.60704 | 0.60704 | 0.0 | 1.87 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.01 Other | | 1.504 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643403 -347.35207 -347.35207 34.465425 -67.146322 25.735945 144.80665 -347.35207 0 643500 -347.35219 -347.35219 5.7074017 8.1362057 3.329719 5.6562804 -347.35219 0 643600 -347.35219 -347.35219 -0.22211064 0.072467252 -0.28538367 -0.4534155 -347.35219 0 643700 -347.35219 -347.35219 0.13637868 0.16566192 -0.667571 0.91104512 -347.35219 0 643800 -347.35219 -347.35219 -0.15308434 0.10222389 -0.91173568 0.35025876 -347.35219 0 643900 -347.35219 -347.35219 -0.012407175 -0.15638759 -0.011739453 0.13090552 -347.35219 0 643991 -347.35219 -347.35219 0.038584488 0.023740092 0.0051856702 0.086827701 -347.35219 0 Loop time of 19.1884 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.352065756 -347.352194948 -347.352194948 Force two-norm initial, final = 0.204883 0.000111969 Force max component initial, final = 0.177488 0.000106422 Final line search alpha, max atom move = 1 0.000106422 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.881 | 17.881 | 17.881 | 0.0 | 93.19 Neigh | 0.19429 | 0.19429 | 0.19429 | 0.0 | 1.01 Comm | 0.32624 | 0.32624 | 0.32624 | 0.0 | 1.70 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0012662 | 0.0012662 | 0.0012662 | 0.0 | 0.01 Other | | 0.7851 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643991 -347.35625 -347.35625 -6.6199002 14.979345 -5.2100956 -29.62895 -347.35625 0 644000 -347.35626 -347.35626 -6.067625 -1.5433562 -14.580863 -2.0786555 -347.35626 0 644100 -347.35627 -347.35627 1.2480423 -1.1732418 2.1352745 2.7820942 -347.35627 0 644200 -347.35627 -347.35627 0.10489765 0.14043368 0.026637283 0.14762198 -347.35627 0 644300 -347.35627 -347.35627 -0.54224469 -0.18148303 -1.0483545 -0.39689648 -347.35627 0 644400 -347.35627 -347.35627 0.052440216 0.16601125 0.038485814 -0.047176413 -347.35627 0 644500 -347.35627 -347.35627 0.0021499838 0.001223115 0.0049820059 0.00024483057 -347.35627 0 644572 -347.35627 -347.35627 -0.0022140283 -0.027245305 -0.0093708233 0.029974043 -347.35627 0 Loop time of 18.8813 on 1 procs for 581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.356250916 -347.356269173 -347.356269173 Force two-norm initial, final = 0.0455633 5.1469e-05 Force max component initial, final = 0.0363173 3.67405e-05 Final line search alpha, max atom move = 1 3.67405e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.481 | 17.481 | 17.481 | 0.0 | 92.58 Neigh | 0.21144 | 0.21144 | 0.21144 | 0.0 | 1.12 Comm | 0.31337 | 0.31337 | 0.31337 | 0.0 | 1.66 Output | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.11 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.854 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 644572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644572 -347.3833 -347.3833 -45.717148 94.049513 -32.687672 -198.51328 -347.3833 0 644600 -347.38352 -347.38352 -5.7246446 0.31778017 -11.424114 -6.0676003 -347.38352 0 644700 -347.38354 -347.38354 -1.21917 -3.1696372 -1.2048845 0.71701172 -347.38354 0 644800 -347.38354 -347.38354 -0.54398598 -1.9478369 0.71151877 -0.39563983 -347.38354 0 644900 -347.38354 -347.38354 0.24809795 0.55332884 0.081038229 0.10992677 -347.38354 0 645000 -347.38354 -347.38354 0.27486961 0.36602573 0.31422766 0.14435544 -347.38354 0 645100 -347.38354 -347.38354 0.22562814 0.22636703 -0.0080119925 0.45852937 -347.38354 0 645200 -347.38354 -347.38354 0.20828283 0.42621218 0.29250107 -0.093864743 -347.38354 0 645300 -347.38354 -347.38354 -0.42589572 -0.48256666 -0.45898192 -0.33613857 -347.38354 0 645339 -347.38354 -347.38354 0.0076743976 0.0048249156 0.010069829 0.0081284478 -347.38354 0 Loop time of 24.9332 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.383301794 -347.383540899 -347.383540899 Force two-norm initial, final = 0.281088 2.22655e-05 Force max component initial, final = 0.243323 1.23425e-05 Final line search alpha, max atom move = 1 1.23425e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.006 | 23.006 | 23.006 | 0.0 | 92.27 Neigh | 0.43363 | 0.43363 | 0.43363 | 0.0 | 1.74 Comm | 0.33378 | 0.33378 | 0.33378 | 0.0 | 1.34 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.01 Other | | 1.158 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 645339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645339 -347.43237 -347.43237 -84.079168 170.28577 -61.904604 -360.61867 -347.43237 0 645400 -347.43311 -347.43311 -10.334893 -25.203536 -12.471959 6.6708148 -347.43311 0 645500 -347.43313 -347.43313 1.4876293 0.097291435 1.8871103 2.4784861 -347.43313 0 645600 -347.43313 -347.43313 0.16988509 1.1307146 -0.058333956 -0.56272539 -347.43313 0 645700 -347.43313 -347.43313 -0.38880211 -0.3205979 -0.27907525 -0.56673318 -347.43313 0 645800 -347.43313 -347.43313 0.32763058 1.258926 0.18715837 -0.46319264 -347.43313 0 645900 -347.43313 -347.43313 0.057295361 -0.025246069 -0.10909479 0.30622694 -347.43313 0 646000 -347.43313 -347.43313 0.024799063 0.044442848 -0.084047169 0.11400151 -347.43313 0 646100 -347.43313 -347.43313 -0.015249232 -0.028994519 0.067042593 -0.083795769 -347.43313 0 646200 -347.43313 -347.43313 0.00051167097 0.0029166447 0.0017740686 -0.0031557004 -347.43313 0 646300 -347.43313 -347.43313 -0.0011286618 0.00077170436 5.2602317e-06 -0.00416295 -347.43313 0 646400 -347.43313 -347.43313 6.1335681e-06 5.3641938e-05 -2.0643961e-05 -1.4597273e-05 -347.43313 0 646500 -347.43313 -347.43313 -1.9927741e-08 4.9878027e-07 -6.6659353e-09 -5.5189756e-07 -347.43313 0 646545 -347.43313 -347.43313 -1.0496601e-08 -2.5334935e-09 -5.2748919e-09 -2.3681418e-08 -347.43313 0 Loop time of 39.5838 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.432371626 -347.433131346 -347.433131346 Force two-norm initial, final = 0.510006 4.56797e-11 Force max component initial, final = 0.441995 2.90265e-11 Final line search alpha, max atom move = 1 2.90265e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.173 | 36.173 | 36.173 | 0.0 | 91.38 Neigh | 0.67107 | 0.67107 | 0.67107 | 0.0 | 1.70 Comm | 0.81213 | 0.81213 | 0.81213 | 0.0 | 2.05 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0027223 | 0.0027223 | 0.0027223 | 0.0 | 0.01 Other | | 1.924 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 646545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646545 -347.50179 -347.50179 -119.43838 239.54917 -90.847333 -507.01697 -347.50179 0 646600 -347.50322 -347.50322 -3.6247025 -5.8097871 -7.3745802 2.3102598 -347.50322 0 646700 -347.50329 -347.50329 -2.4073497 -0.96645587 -4.230977 -2.0246162 -347.50329 0 646800 -347.50329 -347.50329 -1.3195371 -1.5660277 -0.0014086802 -2.3911749 -347.50329 0 646900 -347.50329 -347.50329 -0.0080049551 0.067041153 -0.055774115 -0.035281904 -347.50329 0 647000 -347.50329 -347.50329 0.085585045 0.1056931 -0.08701044 0.23807248 -347.50329 0 647100 -347.50329 -347.50329 0.076206706 0.10359638 0.13855414 -0.013530403 -347.50329 0 647200 -347.50329 -347.50329 0.06762589 0.10635313 -0.066960447 0.16348498 -347.50329 0 647300 -347.50329 -347.50329 -0.018987994 -0.033822021 -0.017107379 -0.0060345821 -347.50329 0 647400 -347.50329 -347.50329 -0.0027149634 -0.005842411 -0.0089868139 0.0066843346 -347.50329 0 647500 -347.50329 -347.50329 -0.0016010971 -0.00070781654 5.9061731e-05 -0.0041545364 -347.50329 0 647600 -347.50329 -347.50329 2.923922e-05 -0.0016448373 0.003500864 -0.001768309 -347.50329 0 647635 -347.50329 -347.50329 0.00029291854 -0.001592599 0.0022317841 0.0002395705 -347.50329 0 Loop time of 35.8448 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.501786895 -347.503292431 -347.503292431 Force two-norm initial, final = 0.717564 3.43853e-06 Force max component initial, final = 0.621363 2.7349e-06 Final line search alpha, max atom move = 1 2.7349e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.227 | 33.227 | 33.227 | 0.0 | 92.70 Neigh | 0.61316 | 0.61316 | 0.61316 | 0.0 | 1.71 Comm | 0.58641 | 0.58641 | 0.58641 | 0.0 | 1.64 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0023921 | 0.0023921 | 0.0023921 | 0.0 | 0.01 Other | | 1.415 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647635 -347.58885 -347.58885 -146.43818 300.38397 -114.59668 -625.10182 -347.58885 0 647700 -347.59112 -347.59112 -16.284496 -5.9427653 -11.681892 -31.228829 -347.59112 0 647800 -347.59118 -347.59118 -4.2903815 -26.551966 -2.7980423 16.478864 -347.59118 0 647900 -347.59119 -347.59119 1.2193462 1.6140069 -1.8595327 3.9035643 -347.59119 0 648000 -347.59119 -347.59119 -0.71751102 -1.3076211 -0.53041676 -0.31449525 -347.59119 0 648100 -347.59119 -347.59119 -0.13422137 -0.20349066 -0.090527997 -0.10864546 -347.59119 0 648200 -347.59119 -347.59119 0.090688163 -0.22044156 0.62011624 -0.12761019 -347.59119 0 648300 -347.59119 -347.59119 0.016145348 0.12093436 0.038787817 -0.11128613 -347.59119 0 648400 -347.59119 -347.59119 -0.015812702 0.022030302 0.0025028221 -0.071971231 -347.59119 0 648428 -347.59119 -347.59119 -0.0096375542 0.0079769894 0.0033063965 -0.040196049 -347.59119 0 Loop time of 26.8726 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.588848226 -347.59118828 -347.59118828 Force two-norm initial, final = 0.887967 5.21612e-05 Force max component initial, final = 0.765965 4.92581e-05 Final line search alpha, max atom move = 1 4.92581e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.18 | 24.18 | 24.18 | 0.0 | 89.98 Neigh | 1.1574 | 1.1574 | 1.1574 | 0.0 | 4.31 Comm | 0.39054 | 0.39054 | 0.39054 | 0.0 | 1.45 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.01 Other | | 1.142 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 648428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648428 -347.68951 -347.68951 -168.65798 346.28306 -136.63689 -715.62011 -347.68951 0 648500 -347.69257 -347.69257 -4.1591695 8.397418 -5.9600747 -14.914852 -347.69257 0 648600 -347.69261 -347.69261 -1.5176224 3.2750292 -5.5991023 -2.228794 -347.69261 0 648700 -347.69262 -347.69262 -0.33681117 0.081782679 -1.6539067 0.56169049 -347.69262 0 648800 -347.69262 -347.69262 -2.0114748 -0.96356663 -1.8304771 -3.2403808 -347.69262 0 648900 -347.69262 -347.69262 -0.049398792 -0.069834359 -0.089015368 0.010653352 -347.69262 0 649000 -347.69262 -347.69262 0.13554578 0.052721801 0.057260232 0.29665529 -347.69262 0 649100 -347.69262 -347.69262 0.096840316 0.1495267 0.13589905 0.0050952011 -347.69262 0 649200 -347.69262 -347.69262 0.017796669 0.023059508 0.034800095 -0.0044695965 -347.69262 0 649300 -347.69262 -347.69262 -0.0097750183 -0.0082636698 -0.007775321 -0.013286064 -347.69262 0 649400 -347.69262 -347.69262 -0.0030658353 -0.0060423478 -0.0049475802 0.001792422 -347.69262 0 649500 -347.69262 -347.69262 -0.0010595608 -0.00096122065 -0.0024568959 0.00023943408 -347.69262 0 649556 -347.69262 -347.69262 -0.0020330589 0.0051357161 -0.0018147128 -0.00942018 -347.69262 0 Loop time of 37.44 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.689508302 -347.692615738 -347.692615738 Force two-norm initial, final = 1.01875 1.42783e-05 Force max component initial, final = 0.876721 1.15421e-05 Final line search alpha, max atom move = 1 1.15421e-05 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.213 | 34.213 | 34.213 | 0.0 | 91.38 Neigh | 0.89653 | 0.89653 | 0.89653 | 0.0 | 2.39 Comm | 0.51835 | 0.51835 | 0.51835 | 0.0 | 1.38 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.01 Other | | 1.809 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 649556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649556 -347.7981 -347.7981 -177.59081 375.46935 -152.8559 -755.38587 -347.7981 0 649600 -347.80149 -347.80149 4.9617447 -20.353512 33.26605 1.9726964 -347.80149 0 649700 -347.80168 -347.80168 5.4294702 8.0809791 4.8530328 3.3543988 -347.80168 0 649800 -347.80168 -347.80168 -1.2287558 -1.1869109 -1.0084867 -1.4908697 -347.80168 0 649900 -347.80168 -347.80168 1.6261978 1.8698917 1.9444079 1.0642937 -347.80168 0 650000 -347.80168 -347.80168 -0.24927818 -1.7297936 0.97758226 0.0043767511 -347.80168 0 650100 -347.80168 -347.80168 0.0067757298 0.20416411 0.34555975 -0.52939666 -347.80168 0 650200 -347.80168 -347.80168 -0.13272853 -0.27444586 0.13450881 -0.25824854 -347.80168 0 650300 -347.80168 -347.80168 -0.20448416 -0.098816745 -0.28030303 -0.23433272 -347.80168 0 650395 -347.80168 -347.80168 -0.054701562 -0.049302636 0.017242254 -0.13204431 -347.80168 0 Loop time of 28.1474 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.798099855 -347.801681225 -347.801681225 Force two-norm initial, final = 1.08288 0.00017547 Force max component initial, final = 0.925249 0.000161757 Final line search alpha, max atom move = 1 0.000161757 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.609 | 25.609 | 25.609 | 0.0 | 90.98 Neigh | 0.86671 | 0.86671 | 0.86671 | 0.0 | 3.08 Comm | 0.31891 | 0.31891 | 0.31891 | 0.0 | 1.13 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.01 Other | | 1.351 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 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 : 650395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650395 -347.90703 -347.90703 -174.33255 384.84767 -162.61634 -745.22896 -347.90703 0 650400 -347.90929 -347.90929 -138.45685 128.84055 -360.32396 -183.88713 -347.90929 0 650500 -347.91057 -347.91057 27.515488 -2.451542 73.128753 11.869251 -347.91057 0 650600 -347.9106 -347.9106 -0.41747029 -2.5849281 0.34534212 0.9871751 -347.9106 0 650700 -347.9106 -347.9106 -0.88670542 -1.0428997 -1.374251 -0.24296549 -347.9106 0 650800 -347.9106 -347.9106 0.0033752601 0.069897546 -0.047343553 -0.012428213 -347.9106 0 650900 -347.9106 -347.9106 -0.038711799 -0.0057009614 -0.0038340627 -0.10660037 -347.9106 0 650926 -347.9106 -347.9106 0.022467151 0.0024455011 -0.0021470209 0.067102973 -347.9106 0 Loop time of 18.1902 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.907025795 -347.91059657 -347.91059657 Force two-norm initial, final = 1.07888 8.35596e-05 Force max component initial, final = 0.912612 8.21858e-05 Final line search alpha, max atom move = 1 8.21858e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 87.73 Neigh | 1.0303 | 1.0303 | 1.0303 | 0.0 | 5.66 Comm | 0.42331 | 0.42331 | 0.42331 | 0.0 | 2.33 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017531 | 0.017531 | 0.017531 | 0.0 | 0.10 Other | | 0.7596 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 650926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650926 -348.00674 -348.00674 -158.40197 365.25316 -164.76353 -675.69555 -348.00674 0 651000 -348.00969 -348.00969 -2.2039257 12.616221 1.305067 -20.533065 -348.00969 0 651100 -348.00973 -348.00973 -0.47362515 -3.762079 0.6475523 1.6936512 -348.00973 0 651200 -348.00973 -348.00973 -0.52998643 -2.6155973 -1.3001537 2.3257917 -348.00973 0 651300 -348.00973 -348.00973 0.22470714 0.26719849 0.37690386 0.030019074 -348.00973 0 651400 -348.00973 -348.00973 0.073125088 0.10083172 0.098393873 0.02014967 -348.00973 0 651500 -348.00973 -348.00973 -0.044357962 -0.040440886 -0.052042624 -0.040590377 -348.00973 0 651600 -348.00973 -348.00973 0.0080920055 0.044132798 -0.0014470741 -0.018409708 -348.00973 0 651700 -348.00973 -348.00973 3.7240756e-06 -4.1737835e-05 -7.6288572e-05 0.00012919863 -348.00973 0 651800 -348.00973 -348.00973 -4.3258839e-09 -2.314668e-07 1.7171597e-07 4.6773177e-08 -348.00973 0 651845 -348.00973 -348.00973 2.0670668e-10 1.6550004e-08 -2.1135282e-08 5.205398e-09 -348.00973 0 Loop time of 30.758 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.006741438 -348.009732246 -348.009732246 Force two-norm initial, final = 0.991325 4.49494e-11 Force max component initial, final = 0.82729 2.58763e-11 Final line search alpha, max atom move = 1 2.58763e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.351 | 28.351 | 28.351 | 0.0 | 92.18 Neigh | 0.69181 | 0.69181 | 0.69181 | 0.0 | 2.25 Comm | 0.4769 | 0.4769 | 0.4769 | 0.0 | 1.55 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020862 | 0.0020862 | 0.0020862 | 0.0 | 0.01 Other | | 1.235 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 651845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651845 -348.08649 -348.08649 -125.94803 315.88614 -157.69632 -536.03389 -348.08649 0 651900 -348.08835 -348.08835 -18.484743 -25.628115 -5.3090469 -24.517067 -348.08835 0 652000 -348.08841 -348.08841 -2.3574285 -1.0726852 -3.3294788 -2.6701214 -348.08841 0 652100 -348.08842 -348.08842 -1.4208202 0.37742891 -0.077491131 -4.5623983 -348.08842 0 652200 -348.08842 -348.08842 -0.17508801 -0.13112214 -0.18087897 -0.2132629 -348.08842 0 652300 -348.08842 -348.08842 0.025316637 0.056143251 0.091570418 -0.071763757 -348.08842 0 652393 -348.08842 -348.08842 -0.014855069 -0.027452271 -0.0055967001 -0.011516235 -348.08842 0 Loop time of 18.7406 on 1 procs for 548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.086488765 -348.088417217 -348.088417217 Force two-norm initial, final = 0.808851 4.10495e-05 Force max component initial, final = 0.656177 3.35919e-05 Final line search alpha, max atom move = 1 3.35919e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.017 | 17.017 | 17.017 | 0.0 | 90.80 Neigh | 0.62516 | 0.62516 | 0.62516 | 0.0 | 3.34 Comm | 0.2822 | 0.2822 | 0.2822 | 0.0 | 1.51 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.8144 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 652393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652393 -348.13557 -348.13557 -77.919428 236.86179 -139.24425 -331.37583 -348.13557 0 652400 -348.13608 -348.13608 13.219976 -4.9859433 50.102932 -5.4570618 -348.13608 0 652500 -348.13634 -348.13634 -2.4088135 -12.781804 4.0205407 1.5348232 -348.13634 0 652600 -348.13634 -348.13634 1.9969577 1.1163471 1.1618815 3.7126445 -348.13634 0 652700 -348.13634 -348.13634 0.91827469 1.2106889 1.2041306 0.34000459 -348.13634 0 652800 -348.13634 -348.13634 0.10506435 0.056866414 0.24352801 0.014798615 -348.13634 0 652900 -348.13634 -348.13634 0.029922974 0.040836565 0.007951365 0.040980991 -348.13634 0 653000 -348.13634 -348.13634 0.0072939369 -0.021128219 -0.057647929 0.10065796 -348.13634 0 653100 -348.13634 -348.13634 0.00055467624 0.0011115905 0.0012293474 -0.00067690912 -348.13634 0 653200 -348.13634 -348.13634 -0.00084731909 -0.00066737626 -0.00076135412 -0.0011132269 -348.13634 0 653300 -348.13634 -348.13634 -0.0026710091 -0.0024005531 -0.0046120922 -0.0010003819 -348.13634 0 653400 -348.13634 -348.13634 -6.6834765e-06 -1.6835516e-05 -6.3392417e-05 6.0177503e-05 -348.13634 0 653500 -348.13634 -348.13634 6.3531833e-09 -3.3776466e-07 -1.4247517e-07 4.9929939e-07 -348.13634 0 653552 -348.13634 -348.13634 -5.0630222e-09 1.3638662e-08 3.8453888e-09 -3.2673117e-08 -348.13634 0 Loop time of 38.4323 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135571517 -348.136343031 -348.136343031 Force two-norm initial, final = 0.540422 5.01946e-11 Force max component initial, final = 0.405592 3.99936e-11 Final line search alpha, max atom move = 1 3.99936e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.379 | 35.379 | 35.379 | 0.0 | 92.05 Neigh | 0.7174 | 0.7174 | 0.7174 | 0.0 | 1.87 Comm | 0.66289 | 0.66289 | 0.66289 | 0.0 | 1.72 Output | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.00 Modify | 0.043628 | 0.043628 | 0.043628 | 0.0 | 0.11 Other | | 1.629 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 653552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653552 -348.14569 -348.14569 -13.159747 134.88558 -110.40126 -63.963565 -348.14569 0 653600 -348.14576 -348.14576 -6.924688 -3.5621449 4.4931446 -21.705064 -348.14576 0 653700 -348.14577 -348.14577 -0.074114753 3.0903364 -3.6237573 0.31107658 -348.14577 0 653800 -348.14577 -348.14577 -1.0120076 -1.8491922 0.40978442 -1.5966152 -348.14577 0 653900 -348.14577 -348.14577 0.16548672 -0.0069798944 0.25863551 0.24480453 -348.14577 0 654000 -348.14577 -348.14577 -0.34921422 -0.3521284 -0.51574107 -0.17977317 -348.14577 0 654100 -348.14577 -348.14577 0.083077213 0.051591243 0.11787768 0.079762716 -348.14577 0 654200 -348.14577 -348.14577 -0.0046519208 -8.178327e-05 -0.0034560145 -0.010417965 -348.14577 0 654300 -348.14577 -348.14577 -0.0014821572 -0.0063755412 0.0043179555 -0.0023888859 -348.14577 0 654400 -348.14577 -348.14577 -0.0010510074 -0.0020629803 -0.00019816442 -0.00089187754 -348.14577 0 654500 -348.14577 -348.14577 5.4799635e-05 5.9639292e-05 1.4125135e-05 9.0634479e-05 -348.14577 0 654600 -348.14577 -348.14577 -1.1172728e-06 2.7094184e-05 2.4447616e-05 -5.4893618e-05 -348.14577 0 654700 -348.14577 -348.14577 -8.3748889e-09 -1.4213152e-08 -1.2497436e-08 1.5859218e-09 -348.14577 0 654787 -348.14577 -348.14577 8.6197467e-09 5.9573012e-09 1.2626384e-08 7.2755553e-09 -348.14577 0 Loop time of 40.363 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.145689634 -348.145772334 -348.145772334 Force two-norm initial, final = 0.230271 2.05475e-11 Force max component initial, final = 0.165081 1.5454e-11 Final line search alpha, max atom move = 1 1.5454e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.521 | 37.521 | 37.521 | 0.0 | 92.96 Neigh | 0.35082 | 0.35082 | 0.35082 | 0.0 | 0.87 Comm | 0.83651 | 0.83651 | 0.83651 | 0.0 | 2.07 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0029018 | 0.0029018 | 0.0029018 | 0.0 | 0.01 Other | | 1.651 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 654787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654787 -348.11322 -348.11322 52.663045 15.452837 -76.8351 219.3714 -348.11322 0 654800 -348.11351 -348.11351 46.801662 59.334233 50.673897 30.396857 -348.11351 0 654900 -348.11357 -348.11357 5.0531778 5.0369302 0.17909556 9.9435077 -348.11357 0 655000 -348.11357 -348.11357 0.44120007 0.65282563 -1.0861896 1.7569642 -348.11357 0 655100 -348.11357 -348.11357 -0.91090675 -1.8141495 0.079305378 -0.9978761 -348.11357 0 655200 -348.11357 -348.11357 0.052995284 0.059162618 -0.076928583 0.17675182 -348.11357 0 655300 -348.11357 -348.11357 2.1839109e-05 0.034871645 0.014441237 -0.049247364 -348.11357 0 655400 -348.11357 -348.11357 0.0056045483 0.0042343606 0.006403395 0.0061758893 -348.11357 0 655500 -348.11357 -348.11357 -2.2604428e-05 -0.00064245082 -0.0031061777 0.0036808153 -348.11357 0 655600 -348.11357 -348.11357 -3.1678196e-06 -3.516038e-06 -3.72289e-06 -2.2645308e-06 -348.11357 0 655663 -348.11357 -348.11357 -4.0047282e-09 -6.6596071e-09 -4.4370305e-09 -9.1754689e-10 -348.11357 0 Loop time of 28.9636 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.113220844 -348.113570039 -348.113570039 Force two-norm initial, final = 0.297474 1.26581e-11 Force max component initial, final = 0.268476 8.1508e-12 Final line search alpha, max atom move = 1 8.1508e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.717 | 26.717 | 26.717 | 0.0 | 92.24 Neigh | 0.43348 | 0.43348 | 0.43348 | 0.0 | 1.50 Comm | 0.47682 | 0.47682 | 0.47682 | 0.0 | 1.65 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.08 Other | | 1.313 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 655663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655663 -348.04055 -348.04055 119.17053 -104.50974 -39.168639 501.18997 -348.04055 0 655700 -348.04204 -348.04204 6.0412424 17.390677 -2.7665016 3.4995513 -348.04204 0 655800 -348.04213 -348.04213 -2.0212098 -2.5208016 -1.5328285 -2.0099992 -348.04213 0 655900 -348.04214 -348.04214 0.14137113 0.18993079 -0.36170417 0.59588678 -348.04214 0 656000 -348.04214 -348.04214 0.0062011092 -0.34761109 0.065189915 0.3010245 -348.04214 0 656100 -348.04214 -348.04214 -0.0056486918 -0.014208334 0.022936187 -0.025673928 -348.04214 0 656200 -348.04214 -348.04214 0.011969681 -0.012950349 -0.01919715 0.068056542 -348.04214 0 656300 -348.04214 -348.04214 0.0064357033 0.0057173466 -0.0050670296 0.018656793 -348.04214 0 656372 -348.04214 -348.04214 0.0031509784 0.01160858 -0.012610859 0.010455214 -348.04214 0 Loop time of 23.9078 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.040546083 -348.042135888 -348.042135888 Force two-norm initial, final = 0.654297 2.46611e-05 Force max component initial, final = 0.613411 1.54364e-05 Final line search alpha, max atom move = 1 1.54364e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.714 | 21.714 | 21.714 | 0.0 | 90.83 Neigh | 0.78615 | 0.78615 | 0.78615 | 0.0 | 3.29 Comm | 0.34054 | 0.34054 | 0.34054 | 0.0 | 1.42 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.01 Other | | 1.065 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 656372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656372 -347.93542 -347.93542 175.8244 -209.7841 -4.8914373 742.14873 -347.93542 0 656400 -347.93853 -347.93853 -12.340255 -7.1406944 -16.833344 -13.046727 -347.93853 0 656500 -347.93876 -347.93876 -0.36075223 -1.8187266 -0.22858453 0.96505447 -347.93876 0 656600 -347.93876 -347.93876 0.23490233 1.6277932 -0.70013314 -0.22295307 -347.93876 0 656700 -347.93876 -347.93876 0.25378559 1.207793 -0.066312029 -0.38012422 -347.93876 0 656800 -347.93876 -347.93876 -0.148548 -0.25815526 -0.23237585 0.044887118 -347.93876 0 656900 -347.93876 -347.93876 0.033242423 0.024116127 0.035877036 0.039734107 -347.93876 0 657000 -347.93876 -347.93876 0.046455957 0.0078673339 0.029541286 0.10195925 -347.93876 0 657100 -347.93876 -347.93876 0.0063610538 0.00038734812 0.0031272903 0.015568523 -347.93876 0 657130 -347.93876 -347.93876 -0.079352095 -0.13971063 -0.079747313 -0.018598345 -347.93876 0 Loop time of 25.2308 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 = -347.935424002 -347.938762903 -347.938762903 Force two-norm initial, final = 0.980652 0.000200889 Force max component initial, final = 0.908437 0.00017108 Final line search alpha, max atom move = 1 0.00017108 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.016 | 23.016 | 23.016 | 0.0 | 91.22 Neigh | 0.69803 | 0.69803 | 0.69803 | 0.0 | 2.77 Comm | 0.5345 | 0.5345 | 0.5345 | 0.0 | 2.12 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0019145 | 0.0019145 | 0.0019145 | 0.0 | 0.01 Other | | 0.9795 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 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 : 657130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657130 -347.8087 -347.8087 214.39073 -291.92594 22.634879 912.46325 -347.8087 0 657200 -347.81347 -347.81347 -5.7822313 -25.896798 -21.168146 29.71825 -347.81347 0 657300 -347.81361 -347.81361 -0.52273419 -2.0478957 -3.2880421 3.7677353 -347.81361 0 657400 -347.81361 -347.81361 -2.1056847 -3.9165492 -2.2231099 -0.17739503 -347.81361 0 657500 -347.81361 -347.81361 0.069903266 0.25505749 0.050753416 -0.096101107 -347.81361 0 657600 -347.81361 -347.81361 0.15110851 -0.44960894 -0.73692561 1.6398601 -347.81361 0 657700 -347.81361 -347.81361 -0.39968065 -0.5293987 -0.28544686 -0.38419639 -347.81361 0 657800 -347.81361 -347.81361 0.11137428 0.0064732526 0.14726935 0.18038024 -347.81361 0 657900 -347.81361 -347.81361 0.02290888 -0.11449736 0.018515625 0.16470837 -347.81361 0 657961 -347.81361 -347.81361 -0.0089772664 0.014403871 0.016659187 -0.057994857 -347.81361 0 Loop time of 28.2423 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.808697195 -347.81360978 -347.81360978 Force two-norm initial, final = 1.21723 7.82604e-05 Force max component initial, final = 1.11713 7.09911e-05 Final line search alpha, max atom move = 1 7.09911e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.427 | 25.427 | 25.427 | 0.0 | 90.03 Neigh | 1.0314 | 1.0314 | 1.0314 | 0.0 | 3.65 Comm | 0.56286 | 0.56286 | 0.56286 | 0.0 | 1.99 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 1.219 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 114 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 : 657961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657961 -347.6717 -347.6717 235.9683 -345.43674 43.810861 1009.5308 -347.6717 0 658000 -347.67731 -347.67731 7.3903445 -4.7836941 18.062424 8.8923041 -347.67731 0 658100 -347.67754 -347.67754 -1.1951338 -1.6985721 0.70327793 -2.5901071 -347.67754 0 658200 -347.67754 -347.67754 -2.5226682 -0.35626001 -0.70029075 -6.5114539 -347.67754 0 658300 -347.67754 -347.67754 0.011923619 0.3030849 -0.29949033 0.032176281 -347.67754 0 658400 -347.67754 -347.67754 0.18745707 -0.10434056 -0.4377349 1.1044467 -347.67754 0 658500 -347.67754 -347.67754 -0.12130259 -0.23241675 -0.31693846 0.18544745 -347.67754 0 658600 -347.67754 -347.67754 -0.049738357 0.082497057 0.054191287 -0.28590341 -347.67754 0 658700 -347.67754 -347.67754 0.24187898 -0.02110093 0.27236302 0.47437486 -347.67754 0 658800 -347.67754 -347.67754 0.019330456 0.010317882 0.012014367 0.035659118 -347.67754 0 658900 -347.67754 -347.67754 0.00047517755 0.00023452089 0.00056473616 0.0006262756 -347.67754 0 659000 -347.67754 -347.67754 -9.7840012e-08 -6.4952497e-08 -1.128749e-07 -1.1569264e-07 -347.67754 0 659025 -347.67754 -347.67754 -4.9814359e-08 -2.1868041e-07 -1.2101411e-08 8.1338741e-08 -347.67754 0 Loop time of 35.4544 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.671699124 -347.67753883 -347.67753883 Force two-norm initial, final = 1.35517 3.09435e-10 Force max component initial, final = 1.23625 2.6793e-10 Final line search alpha, max atom move = 1 2.6793e-10 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.613 | 32.613 | 32.613 | 0.0 | 91.99 Neigh | 0.67031 | 0.67031 | 0.67031 | 0.0 | 1.89 Comm | 0.53165 | 0.53165 | 0.53165 | 0.0 | 1.50 Output | 0.020855 | 0.020855 | 0.020855 | 0.0 | 0.06 Modify | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 0.01 Other | | 1.616 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 89 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 : 659025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659025 -347.61325 -347.61325 109.15286 3.443063 -138.64123 462.65674 -347.61325 0 659100 -347.61446 -347.61446 -4.7118312 -14.198308 -1.9301336 1.9929481 -347.61446 0 659200 -347.61448 -347.61448 -1.5202013 -1.82254 -3.2663194 0.5282555 -347.61448 0 659300 -347.61448 -347.61448 0.87223772 2.6239435 -0.34035943 0.33312908 -347.61448 0 659400 -347.61448 -347.61448 0.033141678 0.068244418 -0.076165339 0.10734596 -347.61448 0 659500 -347.61448 -347.61448 -0.028215141 -0.02702362 0.028424708 -0.08604651 -347.61448 0 659559 -347.61448 -347.61448 -0.0062081828 0.065499605 -0.013561396 -0.070562758 -347.61448 0 Loop time of 18.0673 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.613254158 -347.614480563 -347.614480563 Force two-norm initial, final = 0.613295 0.000119976 Force max component initial, final = 0.566711 8.64269e-05 Final line search alpha, max atom move = 1 8.64269e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.47 | 16.47 | 16.47 | 0.0 | 91.16 Neigh | 0.53436 | 0.53436 | 0.53436 | 0.0 | 2.96 Comm | 0.26939 | 0.26939 | 0.26939 | 0.0 | 1.49 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.7918 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 659559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659559 -347.46431 -347.46431 252.94467 -356.80984 25.374542 1090.2693 -347.46431 0 659600 -347.47057 -347.47057 6.0259961 8.5400236 3.1261998 6.411765 -347.47057 0 659700 -347.47085 -347.47085 1.3834001 -9.5051504 1.2910085 12.364342 -347.47085 0 659800 -347.47086 -347.47086 0.94455955 0.93873483 1.8536057 0.041338115 -347.47086 0 659900 -347.47086 -347.47086 0.42361193 0.16907823 0.6187171 0.48304046 -347.47086 0 660000 -347.47086 -347.47086 0.55598264 0.56309209 0.76704362 0.33781221 -347.47086 0 660100 -347.47086 -347.47086 -0.10111813 -0.091167595 -0.069563138 -0.14262366 -347.47086 0 660200 -347.47086 -347.47086 0.0097708609 0.049169773 0.01856246 -0.03841965 -347.47086 0 660300 -347.47086 -347.47086 -0.017960454 -0.022486827 0.0034145017 -0.034809037 -347.47086 0 660400 -347.47086 -347.47086 -0.0025340955 -0.020521253 -0.00038944679 0.013308413 -347.47086 0 660500 -347.47086 -347.47086 0.0025977042 0.0020627717 0.0038627564 0.0018675845 -347.47086 0 660600 -347.47086 -347.47086 6.9932464e-05 0.00054450077 0.0016650513 -0.0019997547 -347.47086 0 660700 -347.47086 -347.47086 -3.9751694e-06 -1.0316738e-05 2.5641613e-06 -4.1729313e-06 -347.47086 0 660746 -347.47086 -347.47086 -5.8474897e-07 -6.5726085e-07 -5.049555e-07 -5.9203058e-07 -347.47086 0 Loop time of 39.4414 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.464314196 -347.470857912 -347.470857912 Force two-norm initial, final = 1.45586 1.26703e-09 Force max component initial, final = 1.33564 8.05611e-10 Final line search alpha, max atom move = 1 8.05611e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.079 | 36.079 | 36.079 | 0.0 | 91.48 Neigh | 1.0246 | 1.0246 | 1.0246 | 0.0 | 2.60 Comm | 0.56454 | 0.56454 | 0.56454 | 0.0 | 1.43 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.019418 | 0.019418 | 0.019418 | 0.0 | 0.05 Other | | 1.753 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 660746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660746 -347.33049 -347.33049 238.33796 -351.5911 33.430012 1033.175 -347.33049 0 660800 -347.33602 -347.33602 -28.5553 -37.721199 -9.099603 -38.845098 -347.33602 0 660900 -347.33626 -347.33626 -1.8931786 -2.864011 -2.2667665 -0.54875823 -347.33626 0 661000 -347.33626 -347.33626 -0.16460506 -1.0293481 1.2289501 -0.69341722 -347.33626 0 661100 -347.33626 -347.33626 -0.73421782 -1.2088814 -0.91964758 -0.074124494 -347.33626 0 661200 -347.33627 -347.33627 -0.28059191 -0.17073905 -0.16497009 -0.50606659 -347.33627 0 661300 -347.33627 -347.33627 0.040204535 0.079033358 0.074793273 -0.033213026 -347.33627 0 661400 -347.33627 -347.33627 -0.13838599 -0.085779076 -0.090647061 -0.23873182 -347.33627 0 661500 -347.33627 -347.33627 0.002475553 0.0026731506 -0.0060064994 0.010760008 -347.33627 0 661600 -347.33627 -347.33627 0.0033553187 0.0008147936 -0.003155349 0.012406511 -347.33627 0 661700 -347.33627 -347.33627 0.0013055968 -0.0018617716 0.00088728072 0.0048912813 -347.33627 0 661800 -347.33627 -347.33627 0.0056837916 0.0012821872 0.005122419 0.010646769 -347.33627 0 661860 -347.33627 -347.33627 5.9726176e-05 -0.002096869 0.0021428896 0.00013315796 -347.33627 0 Loop time of 37.2059 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.330494614 -347.336265131 -347.336265131 Force two-norm initial, final = 1.38457 3.69387e-06 Force max component initial, final = 1.26608 2.62646e-06 Final line search alpha, max atom move = 1 2.62646e-06 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.895 | 33.895 | 33.895 | 0.0 | 91.10 Neigh | 0.95722 | 0.95722 | 0.95722 | 0.0 | 2.57 Comm | 0.84038 | 0.84038 | 0.84038 | 0.0 | 2.26 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.002826 | 0.002826 | 0.002826 | 0.0 | 0.01 Other | | 1.51 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 661860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661860 -347.21176 -347.21176 214.4336 -322.57749 36.104214 929.77406 -347.21176 0 661900 -347.21606 -347.21606 33.749131 37.520948 63.098991 0.62745345 -347.21606 0 662000 -347.21635 -347.21635 -0.59750613 15.269967 2.6785965 -19.741082 -347.21635 0 662100 -347.21636 -347.21636 1.4483821 -0.17308313 3.5405074 0.97772212 -347.21636 0 662200 -347.21636 -347.21636 -0.4874601 -0.073898124 0.85760956 -2.2460917 -347.21636 0 662300 -347.21636 -347.21636 0.61974312 1.2469654 0.78816954 -0.17590555 -347.21636 0 662400 -347.21636 -347.21636 -0.13595274 -0.43786455 -0.47477595 0.50478228 -347.21636 0 662500 -347.21636 -347.21636 0.073348063 0.06468034 0.055639627 0.099724223 -347.21636 0 662600 -347.21636 -347.21636 -0.0068574246 0.095658577 -0.065372788 -0.050858063 -347.21636 0 662700 -347.21636 -347.21636 -0.0019220433 -0.0047567831 -0.00075482439 -0.00025452225 -347.21636 0 662800 -347.21636 -347.21636 0.0019840724 0.00063014587 0.0011391839 0.0041828874 -347.21636 0 662829 -347.21636 -347.21636 -0.0017970187 -0.0016720814 -0.0025656832 -0.0011532916 -347.21636 0 Loop time of 32.6678 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.211755066 -347.216358758 -347.216358758 Force two-norm initial, final = 1.24821 7.17648e-06 Force max component initial, final = 1.13969 3.14552e-06 Final line search alpha, max atom move = 1 3.14552e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.525 | 29.525 | 29.525 | 0.0 | 90.38 Neigh | 1.2459 | 1.2459 | 1.2459 | 0.0 | 3.81 Comm | 0.5618 | 0.5618 | 0.5618 | 0.0 | 1.72 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.002517 | 0.002517 | 0.002517 | 0.0 | 0.01 Other | | 1.332 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 662829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662829 -347.11185 -347.11185 180.59181 -280.83259 33.288218 789.31979 -347.11185 0 662900 -347.11505 -347.11505 -7.3743536 11.189357 -12.732983 -20.579435 -347.11505 0 663000 -347.11514 -347.11514 -2.8240691 -9.672531 9.1651686 -7.9648448 -347.11514 0 663100 -347.11514 -347.11514 2.363686 3.197866 -1.3421303 5.2353224 -347.11514 0 663200 -347.11514 -347.11514 -0.073616086 -0.22459259 -0.21176898 0.21551332 -347.11514 0 663300 -347.11514 -347.11514 -0.03324971 0.027430002 -0.12677897 -0.00040015797 -347.11514 0 663400 -347.11514 -347.11514 0.071299097 0.036328732 0.058977141 0.11859142 -347.11514 0 663500 -347.11514 -347.11514 -0.0067522804 -0.01253914 -0.014936191 0.00721849 -347.11514 0 663600 -347.11514 -347.11514 1.7929385e-05 -6.4807189e-05 -0.00010137793 0.00021997327 -347.11514 0 663700 -347.11514 -347.11514 1.4154015e-08 -5.861277e-09 7.6487849e-09 4.0674538e-08 -347.11514 0 663709 -347.11514 -347.11514 -3.2599549e-08 1.5553882e-08 7.0404973e-08 -1.837575e-07 -347.11514 0 Loop time of 29.6049 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.111845964 -347.115138236 -347.115138236 Force two-norm initial, final = 1.06233 8.92594e-10 Force max component initial, final = 0.967783 2.25288e-10 Final line search alpha, max atom move = 1 2.25288e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.939 | 26.939 | 26.939 | 0.0 | 90.99 Neigh | 0.97225 | 0.97225 | 0.97225 | 0.0 | 3.28 Comm | 0.43248 | 0.43248 | 0.43248 | 0.0 | 1.46 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.022552 | 0.022552 | 0.022552 | 0.0 | 0.08 Other | | 1.238 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 663709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663709 -347.03326 -347.03326 143.12627 -222.89549 27.53465 624.73966 -347.03326 0 663800 -347.03529 -347.03529 -0.075149026 3.4961202 2.992432 -6.7139993 -347.03529 0 663900 -347.03531 -347.03531 0.3433714 1.0082922 0.28539809 -0.26357614 -347.03531 0 664000 -347.03531 -347.03531 0.63869177 0.22428302 1.4485769 0.24321541 -347.03531 0 664100 -347.03531 -347.03531 0.051922585 0.010555606 -0.03210477 0.17731692 -347.03531 0 664200 -347.03531 -347.03531 -0.0007401351 -0.0050410714 0.0065012904 -0.0036806244 -347.03531 0 664219 -347.03531 -347.03531 -0.0084436166 0.00031611779 -0.020259434 -0.0053875337 -347.03531 0 Loop time of 17.3369 on 1 procs for 510 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.033256312 -347.035313517 -347.035313517 Force two-norm initial, final = 0.841049 2.59368e-05 Force max component initial, final = 0.766166 2.48489e-05 Final line search alpha, max atom move = 1 2.48489e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 89.55 Neigh | 0.79449 | 0.79449 | 0.79449 | 0.0 | 4.58 Comm | 0.25089 | 0.25089 | 0.25089 | 0.0 | 1.45 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.7644 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 664219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664219 -346.97756 -346.97756 102.78971 -157.62313 21.21593 444.77635 -346.97756 0 664300 -346.97859 -346.97859 -12.599932 -49.65181 24.600048 -12.748033 -346.97859 0 664400 -346.97861 -346.97861 1.8183648 3.0544688 0.021169858 2.3794558 -346.97861 0 664500 -346.97861 -346.97861 -0.022180636 -0.41055571 0.75855718 -0.41454339 -346.97861 0 664600 -346.97861 -346.97861 -0.0065252684 0.0012241461 0.023994501 -0.044794452 -346.97861 0 664700 -346.97861 -346.97861 -0.45303521 -0.45507627 -0.48975668 -0.41427268 -346.97861 0 664800 -346.97861 -346.97861 0.059178137 0.070066663 0.052330323 0.055137424 -346.97861 0 664900 -346.97861 -346.97861 -0.00082155211 -0.00060155839 -0.00068987614 -0.0011732218 -346.97861 0 665000 -346.97861 -346.97861 -8.298065e-07 -1.3133183e-06 -1.0139185e-06 -1.6218278e-07 -346.97861 0 665092 -346.97861 -346.97861 3.9284543e-08 5.6949289e-08 1.0559301e-08 5.0345039e-08 -346.97861 0 Loop time of 28.813 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.977559973 -346.978607965 -346.978607965 Force two-norm initial, final = 0.598454 9.53295e-11 Force max component initial, final = 0.545564 6.98687e-11 Final line search alpha, max atom move = 1 6.98687e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.727 | 26.727 | 26.727 | 0.0 | 92.76 Neigh | 0.40975 | 0.40975 | 0.40975 | 0.0 | 1.42 Comm | 0.42612 | 0.42612 | 0.42612 | 0.0 | 1.48 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0020571 | 0.0020571 | 0.0020571 | 0.0 | 0.01 Other | | 1.248 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 665092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665092 -346.94573 -346.94573 58.700087 -91.204677 12.463686 254.84125 -346.94573 0 665100 -346.94599 -346.94599 -63.935676 -32.149184 29.663434 -189.32128 -346.94599 0 665200 -346.94608 -346.94608 0.0010600819 -0.24810256 0.012617292 0.23866551 -346.94608 0 665300 -346.94608 -346.94608 0.073732359 -0.30195062 -0.055339143 0.57848684 -346.94608 0 665400 -346.94608 -346.94608 -0.38668065 -0.60465428 -0.77370472 0.21831704 -346.94608 0 665500 -346.94608 -346.94608 0.12148291 0.10073338 0.22083315 0.042882201 -346.94608 0 665600 -346.94608 -346.94608 0.0022527456 0.0040051138 0.0042062059 -0.0014530828 -346.94608 0 665700 -346.94608 -346.94608 -0.00042617209 -0.00017456862 -0.0013194463 0.00021549861 -346.94608 0 665800 -346.94608 -346.94608 -3.9470438e-06 7.9499967e-05 -0.00018821932 9.687822e-05 -346.94608 0 665887 -346.94608 -346.94608 1.0962414e-08 -1.9344946e-09 -1.6741863e-09 3.6495924e-08 -346.94608 0 Loop time of 25.9643 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.945725159 -346.94608049 -346.94608049 Force two-norm initial, final = 0.343561 6.25118e-11 Force max component initial, final = 0.312631 4.47711e-11 Final line search alpha, max atom move = 1 4.47711e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.351 | 24.351 | 24.351 | 0.0 | 93.79 Neigh | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.69 Comm | 0.40037 | 0.40037 | 0.40037 | 0.0 | 1.54 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.09 Other | | 1.011 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 665887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665887 -346.9382 -346.9382 13.975859 -22.616249 2.933824 61.610002 -346.9382 0 665900 -346.93823 -346.93823 -5.4642199 2.9089145 -12.977155 -6.3244188 -346.93823 0 666000 -346.93824 -346.93824 -1.6369603 -0.72067008 -1.2003937 -2.9898171 -346.93824 0 666100 -346.93824 -346.93824 0.005217952 -0.32900291 -0.29924707 0.64390384 -346.93824 0 666200 -346.93824 -346.93824 0.011120069 0.06793718 0.11043868 -0.14501565 -346.93824 0 666300 -346.93824 -346.93824 0.0092587235 0.029299078 0.011176925 -0.012699832 -346.93824 0 666400 -346.93824 -346.93824 -0.017229073 -0.017351082 -0.033260009 -0.0010761289 -346.93824 0 666500 -346.93824 -346.93824 0.017747766 0.021281424 0.009313886 0.022647989 -346.93824 0 666600 -346.93824 -346.93824 3.8880247e-07 0.00093682474 -0.00088056129 -5.5097042e-05 -346.93824 0 666700 -346.93824 -346.93824 1.5770968e-06 7.9958787e-06 -9.8766892e-07 -2.2769193e-06 -346.93824 0 666712 -346.93824 -346.93824 -7.5743973e-08 -3.2998837e-06 3.7186279e-06 -6.4597612e-07 -346.93824 0 Loop time of 26.8344 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.938202144 -346.938237715 -346.938237715 Force two-norm initial, final = 0.085119 6.53119e-09 Force max component initial, final = 0.075587 4.5623e-09 Final line search alpha, max atom move = 1 4.5623e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.1 | 25.1 | 25.1 | 0.0 | 93.54 Neigh | 0.055623 | 0.055623 | 0.055623 | 0.0 | 0.21 Comm | 0.36646 | 0.36646 | 0.36646 | 0.0 | 1.37 Output | 0.037026 | 0.037026 | 0.037026 | 0.0 | 0.14 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.08 Other | | 1.252 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 : 666712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666712 -346.95509 -346.95509 -29.94531 47.550246 -6.2331727 -131.153 -346.95509 0 666800 -346.9552 -346.9552 -3.7114155 1.9570731 -4.8339083 -8.2574112 -346.9552 0 666900 -346.9552 -346.9552 0.056663907 -1.8477725 0.41509027 1.6026739 -346.9552 0 667000 -346.9552 -346.9552 0.47699573 -0.36461021 0.33267195 1.4629255 -346.9552 0 667100 -346.9552 -346.9552 -0.0079108652 -0.087779662 0.16644301 -0.10239594 -346.9552 0 667200 -346.9552 -346.9552 -0.031307462 -0.047236502 -0.037488669 -0.009197215 -346.9552 0 667300 -346.9552 -346.9552 0.00011352136 -0.0095699498 0.0021706595 0.0077398544 -346.9552 0 667400 -346.9552 -346.9552 0.0089487771 0.011019719 0.0075327459 0.0082938664 -346.9552 0 667500 -346.9552 -346.9552 3.4475424e-08 4.5744833e-06 -3.1359247e-06 -1.3351323e-06 -346.9552 0 667581 -346.9552 -346.9552 -3.7906298e-07 -3.8152108e-07 -4.3970202e-07 -3.1596583e-07 -346.9552 0 Loop time of 28.4322 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.955093384 -346.9551998 -346.9551998 Force two-norm initial, final = 0.177634 8.16471e-10 Force max component initial, final = 0.16091 5.39448e-10 Final line search alpha, max atom move = 1 5.39448e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.349 | 26.349 | 26.349 | 0.0 | 92.67 Neigh | 0.30145 | 0.30145 | 0.30145 | 0.0 | 1.06 Comm | 0.44634 | 0.44634 | 0.44634 | 0.0 | 1.57 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0022585 | 0.0022585 | 0.0022585 | 0.0 | 0.01 Other | | 1.332 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 667581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667581 -346.99612 -346.99612 -73.08832 113.14916 -15.153005 -317.26112 -346.99612 0 667600 -346.99661 -346.99661 -2.0499425 -55.254557 20.518201 28.586529 -346.99661 0 667700 -346.99668 -346.99668 1.584419 1.5717062 4.8789872 -1.6974363 -346.99668 0 667800 -346.99668 -346.99668 -0.085962113 -0.15979707 0.36379634 -0.4618856 -346.99668 0 667900 -346.99668 -346.99668 0.28173981 0.43096542 -0.20536629 0.61962029 -346.99668 0 668000 -346.99668 -346.99668 -0.025676676 -0.01437827 -0.05012648 -0.012525277 -346.99668 0 668100 -346.99668 -346.99668 -0.0077348348 -0.010570801 -0.012644365 1.0661528e-05 -346.99668 0 668200 -346.99668 -346.99668 -0.00016881292 0.00048808761 0.0010515786 -0.002046105 -346.99668 0 668300 -346.99668 -346.99668 -4.5899957e-06 -9.0397125e-06 -5.501886e-06 7.716114e-07 -346.99668 0 668339 -346.99668 -346.99668 1.9742637e-08 6.0170531e-07 -5.1772431e-07 -2.4753093e-08 -346.99668 0 Loop time of 25.2219 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 = -346.996122052 -346.996678174 -346.996678174 Force two-norm initial, final = 0.42723 1.06818e-08 Force max component initial, final = 0.389227 2.15205e-09 Final line search alpha, max atom move = 1 2.15205e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.966 | 22.966 | 22.966 | 0.0 | 91.06 Neigh | 0.65368 | 0.65368 | 0.65368 | 0.0 | 2.59 Comm | 0.47049 | 0.47049 | 0.47049 | 0.0 | 1.87 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022523 | 0.022523 | 0.022523 | 0.0 | 0.09 Other | | 1.108 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 668339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668339 -347.06064 -347.06064 -113.3579 175.33698 -22.094665 -493.31601 -347.06064 0 668400 -347.06195 -347.06195 13.463657 -7.6373554 30.293715 17.734613 -347.06195 0 668500 -347.06198 -347.06198 -0.19661905 -0.87475162 0.93346853 -0.64857405 -347.06198 0 668600 -347.06198 -347.06198 -1.2786927 -1.9359798 -0.44054631 -1.4595521 -347.06198 0 668700 -347.06198 -347.06198 0.44392143 0.44509155 0.63153454 0.25513819 -347.06198 0 668800 -347.06198 -347.06198 -0.0060920815 -0.05260524 -0.14277816 0.17710715 -347.06198 0 668900 -347.06198 -347.06198 0.0088714441 0.036232689 0.029963571 -0.039581928 -347.06198 0 669000 -347.06198 -347.06198 2.9844086e-05 0.00032696036 -0.00015807099 -7.9357111e-05 -347.06198 0 Loop time of 22.2067 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.060636437 -347.061980166 -347.061980166 Force two-norm initial, final = 0.663756 4.81885e-07 Force max component initial, final = 0.605158 4.00991e-07 Final line search alpha, max atom move = 1 4.00991e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.11 | 20.11 | 20.11 | 0.0 | 90.56 Neigh | 0.57072 | 0.57072 | 0.57072 | 0.0 | 2.57 Comm | 0.46772 | 0.46772 | 0.46772 | 0.0 | 2.11 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 1.057 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 669000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669000 -347.14745 -347.14745 -149.68864 233.11093 -28.374034 -653.80283 -347.14745 0 669100 -347.14982 -347.14982 -24.97618 -17.077933 -43.142769 -14.707838 -347.14982 0 669200 -347.14984 -347.14984 -0.33620864 0.67757319 -1.059991 -0.62620811 -347.14984 0 669300 -347.14984 -347.14984 -0.73676229 -0.31663617 -1.463236 -0.43041473 -347.14984 0 669400 -347.14984 -347.14984 0.3750222 0.70779795 0.19283791 0.22443073 -347.14984 0 669500 -347.14984 -347.14984 -0.23813757 0.12424858 -0.60288808 -0.23577322 -347.14984 0 669600 -347.14984 -347.14984 -0.028915942 0.055998993 0.019987177 -0.162734 -347.14984 0 669700 -347.14984 -347.14984 0.13830856 0.1142994 0.10292607 0.19770021 -347.14984 0 669775 -347.14984 -347.14984 -0.0086394164 0.014687115 -0.022291022 -0.018314343 -347.14984 0 Loop time of 26.3128 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.147448505 -347.14984464 -347.14984464 Force two-norm initial, final = 0.879989 4.31943e-05 Force max component initial, final = 0.801907 2.73367e-05 Final line search alpha, max atom move = 1 2.73367e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.822 | 23.822 | 23.822 | 0.0 | 90.53 Neigh | 0.87872 | 0.87872 | 0.87872 | 0.0 | 3.34 Comm | 0.52687 | 0.52687 | 0.52687 | 0.0 | 2.00 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 1.083 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 669775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669775 -347.25461 -347.25461 -182.77745 278.0203 -31.575638 -794.77702 -347.25461 0 669800 -347.25794 -347.25794 -25.402027 8.3597411 -40.44347 -44.122352 -347.25794 0 669900 -347.2582 -347.2582 10.652082 25.680219 15.656736 -9.3807078 -347.2582 0 670000 -347.25821 -347.25821 0.12592646 -2.4938522 -1.4897869 4.3614185 -347.25821 0 670100 -347.25822 -347.25822 0.1124261 0.0010997075 0.03111612 0.30506247 -347.25822 0 670200 -347.25822 -347.25822 -0.078686836 -0.14844452 -0.071158806 -0.016457183 -347.25822 0 670300 -347.25822 -347.25822 0.0064183088 0.010430398 0.0049479265 0.0038766018 -347.25822 0 670400 -347.25822 -347.25822 0.0027340252 0.0032037714 0.0046603353 0.000337969 -347.25822 0 670500 -347.25822 -347.25822 -1.4556974e-07 6.9551115e-06 7.034658e-06 -1.4426479e-05 -347.25822 0 670600 -347.25822 -347.25822 -2.2535963e-07 -3.7418039e-07 -2.062118e-07 -9.5686705e-08 -347.25822 0 670694 -347.25822 -347.25822 5.2854443e-13 -4.0957548e-09 1.29738e-09 2.7999604e-09 -347.25822 0 Loop time of 30.7127 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.25461099 -347.258215021 -347.258215021 Force two-norm initial, final = 1.06757 7.7749e-12 Force max component initial, final = 0.97462 5.02054e-12 Final line search alpha, max atom move = 1 5.02054e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.124 | 28.124 | 28.124 | 0.0 | 91.57 Neigh | 0.83855 | 0.83855 | 0.83855 | 0.0 | 2.73 Comm | 0.59768 | 0.59768 | 0.59768 | 0.0 | 1.95 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0027485 | 0.0027485 | 0.0027485 | 0.0 | 0.01 Other | | 1.149 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 670694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670694 -347.37918 -347.37918 -208.0011 312.4513 -31.073432 -905.38117 -347.37918 0 670700 -347.38239 -347.38239 -49.950289 0.86669093 -192.97613 42.258566 -347.38239 0 670800 -347.38396 -347.38396 5.309212 2.7937158 13.047367 0.086552749 -347.38396 0 670900 -347.38398 -347.38398 0.3136739 0.60947041 1.2298142 -0.8982629 -347.38398 0 671000 -347.38398 -347.38398 0.17678969 -2.4652722 0.36934034 2.6263009 -347.38398 0 671100 -347.38398 -347.38398 -0.42673545 -0.21058645 -1.1032413 0.033621386 -347.38398 0 671200 -347.38398 -347.38398 -0.059178183 -0.21844361 -0.09674738 0.13765644 -347.38398 0 671300 -347.38398 -347.38398 0.033380693 0.044704386 0.037122284 0.018315408 -347.38398 0 671400 -347.38398 -347.38398 0.0024359841 0.002575851 0.0026285175 0.0021035839 -347.38398 0 671500 -347.38398 -347.38398 -5.1579932e-05 -0.0020799689 0.0042809975 -0.0023557684 -347.38398 0 671600 -347.38398 -347.38398 -1.7992394e-05 -1.1887394e-05 -2.9653902e-05 -1.2435887e-05 -347.38398 0 671700 -347.38398 -347.38398 7.250169e-07 8.8623309e-07 4.6761618e-07 8.2120144e-07 -347.38398 0 671800 -347.38398 -347.38398 -3.4921696e-09 1.1122558e-08 -3.7415494e-08 1.5816427e-08 -347.38398 0 671882 -347.38398 -347.38398 -7.7361822e-08 -4.3515899e-08 -1.0271364e-07 -8.5855923e-08 -347.38398 0 Loop time of 39.507 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.379184376 -347.383978603 -347.383978603 Force two-norm initial, final = 1.21468 1.72904e-10 Force max component initial, final = 1.10998 1.25902e-10 Final line search alpha, max atom move = 1 1.25902e-10 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.135 | 36.135 | 36.135 | 0.0 | 91.46 Neigh | 1.0217 | 1.0217 | 1.0217 | 0.0 | 2.59 Comm | 0.67077 | 0.67077 | 0.67077 | 0.0 | 1.70 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.019274 | 0.019274 | 0.019274 | 0.0 | 0.05 Other | | 1.66 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 671882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671882 -347.5168 -347.5168 -226.58688 329.11605 -26.632866 -982.24381 -347.5168 0 671900 -347.52174 -347.52174 -38.73997 -4.1871307 -114.7666 2.7338173 -347.52174 0 672000 -347.5225 -347.5225 -18.579269 -27.10911 -35.481178 6.8524792 -347.5225 0 672100 -347.52257 -347.52257 -0.27416957 1.3936391 -0.14403641 -2.0721114 -347.52257 0 672200 -347.52257 -347.52257 0.84297596 -1.2775809 -1.3453333 5.1518421 -347.52257 0 672300 -347.52257 -347.52257 0.12100991 -0.011718117 0.25624475 0.1185031 -347.52257 0 672400 -347.52257 -347.52257 0.17955618 0.17996807 0.20444669 0.15425377 -347.52257 0 672500 -347.52257 -347.52257 -0.052235804 -0.07223591 -0.066713017 -0.017758485 -347.52257 0 672600 -347.52257 -347.52257 -0.0029715086 -0.032971863 -0.042758749 0.066816086 -347.52257 0 672700 -347.52257 -347.52257 -0.00061179454 -0.00035584605 -0.0024641363 0.00098459872 -347.52257 0 672790 -347.52257 -347.52257 5.3994131e-05 0.0002037552 -1.8985639e-05 -2.2787173e-05 -347.52257 0 Loop time of 30.7311 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.516801104 -347.522572341 -347.522572341 Force two-norm initial, final = 1.31407 5.57995e-07 Force max component initial, final = 1.20389 2.49605e-07 Final line search alpha, max atom move = 1 2.49605e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.837 | 27.837 | 27.837 | 0.0 | 90.58 Neigh | 1.1216 | 1.1216 | 1.1216 | 0.0 | 3.65 Comm | 0.59898 | 0.59898 | 0.59898 | 0.0 | 1.95 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0020692 | 0.0020692 | 0.0020692 | 0.0 | 0.01 Other | | 1.171 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672790 -347.6614 -347.6614 -236.22077 324.81976 -19.735811 -1013.7463 -347.6614 0 672800 -347.66642 -347.66642 -15.285831 -170.11379 -159.62913 283.88542 -347.66642 0 672900 -347.66767 -347.66767 1.5209692 1.3719922 2.1339427 1.0569726 -347.66767 0 673000 -347.66768 -347.66768 0.15348534 0.7698292 0.80711287 -1.116486 -347.66768 0 673100 -347.66768 -347.66768 0.21066657 -0.21729123 0.095469802 0.75382115 -347.66768 0 673200 -347.66768 -347.66768 -0.0034136807 0.083195075 -0.23386528 0.14042916 -347.66768 0 673300 -347.66768 -347.66768 -0.24003128 -0.28996229 -0.33829028 -0.091841263 -347.66768 0 673400 -347.66768 -347.66768 -0.044258383 -0.0026547576 -0.023211237 -0.10690915 -347.66768 0 673500 -347.66768 -347.66768 -0.00090158146 -0.00096445248 -0.00069490734 -0.0010453846 -347.66768 0 673600 -347.66768 -347.66768 0.00062819268 0.0002786913 0.0016113593 -5.4725403e-06 -347.66768 0 673700 -347.66768 -347.66768 0.00022997522 0.00019476038 0.00059162592 -9.6460623e-05 -347.66768 0 673800 -347.66768 -347.66768 0.00030517782 0.0003630561 0.00030943188 0.00024304546 -347.66768 0 673876 -347.66768 -347.66768 4.989329e-05 3.420454e-05 6.5226988e-05 5.0248343e-05 -347.66768 0 Loop time of 35.6838 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.661397622 -347.667679103 -347.667679103 Force two-norm initial, final = 1.35086 1.09434e-07 Force max component initial, final = 1.24214 7.99058e-08 Final line search alpha, max atom move = 1 7.99058e-08 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.216 | 33.216 | 33.216 | 0.0 | 93.08 Neigh | 0.56782 | 0.56782 | 0.56782 | 0.0 | 1.59 Comm | 0.62386 | 0.62386 | 0.62386 | 0.0 | 1.75 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0025299 | 0.0025299 | 0.0025299 | 0.0 | 0.01 Other | | 1.274 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 673876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673876 -347.80491 -347.80491 -233.83796 295.70503 -5.807328 -991.41157 -347.80491 0 673900 -347.81043 -347.81043 -24.35239 -33.953853 53.62927 -92.732588 -347.81043 0 674000 -347.81101 -347.81101 -3.5514039 -0.86267249 -7.5925703 -2.1989689 -347.81101 0 674100 -347.81103 -347.81103 -1.0821562 -0.69488382 -2.2562073 -0.29537734 -347.81103 0 674200 -347.81103 -347.81103 0.2205909 -0.29099884 0.57922765 0.37354389 -347.81103 0 674300 -347.81103 -347.81103 0.15469473 0.035085106 0.16887148 0.26012759 -347.81103 0 674400 -347.81103 -347.81103 0.21235621 0.051277719 0.22635085 0.35944006 -347.81103 0 674500 -347.81103 -347.81103 0.018266503 -0.023761825 -0.024400845 0.10296218 -347.81103 0 674600 -347.81103 -347.81103 0.12763687 0.1761152 0.075910749 0.13088467 -347.81103 0 674700 -347.81103 -347.81103 0.010259594 0.0023664894 0.0054033415 0.023008952 -347.81103 0 674800 -347.81103 -347.81103 -0.0069973734 -0.0049870882 -0.0047903634 -0.011214668 -347.81103 0 674900 -347.81103 -347.81103 -0.0073359361 -0.0053630378 -0.010811669 -0.005833102 -347.81103 0 675000 -347.81103 -347.81103 0.0052823369 -0.0038553744 0.0046573227 0.015045062 -347.81103 0 675100 -347.81103 -347.81103 0.00020059671 0.00034723153 -0.0002426928 0.00049725139 -347.81103 0 675200 -347.81103 -347.81103 0.0013469657 0.0036705691 -0.00030069527 0.00067102316 -347.81103 0 675278 -347.81103 -347.81103 5.4691567e-05 1.6664598e-05 0.00016825399 -2.0843885e-05 -347.81103 0 Loop time of 46.3179 on 1 procs for 1402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.804914095 -347.811031302 -347.811031302 Force two-norm initial, final = 1.31339 3.2931e-07 Force max component initial, final = 1.21441 2.06058e-07 Final line search alpha, max atom move = 1 2.06058e-07 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.485 | 42.485 | 42.485 | 0.0 | 91.73 Neigh | 1.0285 | 1.0285 | 1.0285 | 0.0 | 2.22 Comm | 0.58539 | 0.58539 | 0.58539 | 0.0 | 1.26 Output | 0.037249 | 0.037249 | 0.037249 | 0.0 | 0.08 Modify | 0.0037167 | 0.0037167 | 0.0037167 | 0.0 | 0.01 Other | | 2.178 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 675278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675278 -347.93747 -347.93747 -211.40071 242.72703 20.010797 -896.93997 -347.93747 0 675300 -347.94185 -347.94185 -41.178974 -52.633957 -87.579223 16.676259 -347.94185 0 675400 -347.94255 -347.94255 3.4767737 10.971577 -1.9032582 1.3620028 -347.94255 0 675500 -347.9426 -347.9426 -0.55716434 -0.3156178 -0.83971831 -0.51615692 -347.9426 0 675600 -347.9426 -347.9426 0.32849761 0.0006321981 0.19073298 0.79412767 -347.9426 0 675700 -347.9426 -347.9426 -0.092028879 -0.057334474 -0.014306398 -0.20444576 -347.9426 0 675773 -347.9426 -347.9426 0.059135945 0.087160087 0.080395667 0.0098520811 -347.9426 0 Loop time of 17.129 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.937468727 -347.942596678 -347.942596678 Force two-norm initial, final = 1.1812 0.000146701 Force max component initial, final = 1.09838 0.000106686 Final line search alpha, max atom move = 1 0.000106686 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.31 | 15.31 | 15.31 | 0.0 | 89.38 Neigh | 0.89236 | 0.89236 | 0.89236 | 0.0 | 5.21 Comm | 0.2739 | 0.2739 | 0.2739 | 0.0 | 1.60 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021619 | 0.021619 | 0.021619 | 0.0 | 0.13 Other | | 0.6305 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675773 -348.04795 -348.04795 -176.52198 159.0796 50.549708 -739.19526 -348.04795 0 675800 -348.05112 -348.05112 -36.570247 -77.105963 -6.2272522 -26.377527 -348.05112 0 675900 -348.05147 -348.05147 0.44149822 -0.29583686 0.84615825 0.77417327 -348.05147 0 676000 -348.05147 -348.05147 -0.96932425 -2.5209964 1.3301782 -1.7171546 -348.05147 0 676100 -348.05147 -348.05147 0.033807889 -0.22173105 -0.064136004 0.38729073 -348.05147 0 676200 -348.05147 -348.05147 -0.033067746 -0.4682254 0.33839109 0.030631075 -348.05147 0 676300 -348.05147 -348.05147 -0.20495624 -0.28962864 -0.10468465 -0.22055543 -348.05147 0 676400 -348.05147 -348.05147 -0.016676504 -0.06431024 -0.037385106 0.051665832 -348.05147 0 676500 -348.05147 -348.05147 -0.019726213 -0.055211504 0.014979645 -0.01894678 -348.05147 0 676600 -348.05147 -348.05147 0.028174655 0.038340532 0.040851715 0.0053317189 -348.05147 0 676700 -348.05147 -348.05147 0.027421164 0.037615609 0.038051223 0.006596661 -348.05147 0 676800 -348.05147 -348.05147 0.013629316 0.017940462 0.018766686 0.004180799 -348.05147 0 676803 -348.05147 -348.05147 -0.0024483805 0.00035935005 0.0006938154 -0.008398307 -348.05147 0 Loop time of 34.2036 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.047945393 -348.051471868 -348.051471868 Force two-norm initial, final = 0.964172 1.13502e-05 Force max component initial, final = 0.904991 1.02835e-05 Final line search alpha, max atom move = 1 1.02835e-05 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.288 | 31.288 | 31.288 | 0.0 | 91.48 Neigh | 0.66903 | 0.66903 | 0.66903 | 0.0 | 1.96 Comm | 0.54207 | 0.54207 | 0.54207 | 0.0 | 1.58 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.023107 | 0.023107 | 0.023107 | 0.0 | 0.07 Other | | 1.681 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 676803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676803 -348.12586 -348.12586 -123.31941 54.954182 88.013716 -512.92613 -348.12586 0 676900 -348.12753 -348.12753 -14.249234 -21.28524 -29.745138 8.2826766 -348.12753 0 677000 -348.12759 -348.12759 8.6732632 14.044783 -6.2788936 18.253901 -348.12759 0 677100 -348.1276 -348.1276 -0.22572097 -2.0644991 0.37855141 1.0087848 -348.1276 0 677200 -348.1276 -348.1276 -0.10813083 0.38724769 -0.89135468 0.1797145 -348.1276 0 677300 -348.1276 -348.1276 -0.11777193 -0.065997441 -0.18665215 -0.1006662 -348.1276 0 677400 -348.1276 -348.1276 0.015079235 -0.019933411 -0.0097109044 0.074882022 -348.1276 0 677500 -348.1276 -348.1276 0.02861041 0.0021929785 -0.0052540659 0.088892318 -348.1276 0 677600 -348.1276 -348.1276 0.0044514451 0.0069639923 0.0085120279 -0.002121685 -348.1276 0 677700 -348.1276 -348.1276 0.0078524936 0.0060540955 0.012687626 0.0048157591 -348.1276 0 677735 -348.1276 -348.1276 -0.016097377 -0.003043401 -0.0022340415 -0.043014688 -348.1276 0 Loop time of 32.6061 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.125855046 -348.127596081 -348.127596081 Force two-norm initial, final = 0.666855 6.1882e-05 Force max component initial, final = 0.627846 5.26577e-05 Final line search alpha, max atom move = 1 5.26577e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.534 | 28.534 | 28.534 | 0.0 | 87.51 Neigh | 2.1395 | 2.1395 | 2.1395 | 0.0 | 6.56 Comm | 0.58124 | 0.58124 | 0.58124 | 0.0 | 1.78 Output | 0.01667 | 0.01667 | 0.01667 | 0.0 | 0.05 Modify | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.01 Other | | 1.333 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 232 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677735 -348.1636 -348.1636 -58.855454 -62.023777 127.7819 -242.32448 -348.1636 0 677800 -348.16401 -348.16401 1.1523234 1.643705 10.432539 -8.6192739 -348.16401 0 677900 -348.16403 -348.16403 5.5220749 4.5687141 6.3912086 5.6063019 -348.16403 0 678000 -348.16404 -348.16404 0.90051665 1.4321327 1.9526244 -0.6832071 -348.16404 0 678100 -348.16404 -348.16404 -0.035192072 0.67669525 -0.81469866 0.032427198 -348.16404 0 678200 -348.16404 -348.16404 -0.09804858 -0.08684253 -0.10896554 -0.098337666 -348.16404 0 678300 -348.16404 -348.16404 0.051852103 0.082742433 0.07973574 -0.0069218645 -348.16404 0 678350 -348.16404 -348.16404 -0.045782459 -0.064580861 -0.063507217 -0.0092592996 -348.16404 0 Loop time of 21.3005 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.163604465 -348.164036925 -348.164036925 Force two-norm initial, final = 0.356032 0.000112068 Force max component initial, final = 0.296576 7.90364e-05 Final line search alpha, max atom move = 1 7.90364e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.875 | 18.875 | 18.875 | 0.0 | 88.61 Neigh | 1.2625 | 1.2625 | 1.2625 | 0.0 | 5.93 Comm | 0.31901 | 0.31901 | 0.31901 | 0.0 | 1.50 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 Other | | 0.8426 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 678350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678350 -348.15883 -348.15883 6.2600828 -182.05822 164.89305 35.94542 -348.15883 0 678400 -348.1589 -348.1589 -1.2027084 0.23910697 0.76375075 -4.6109829 -348.1589 0 678500 -348.1589 -348.1589 0.2655174 1.9400352 -1.1421927 -0.0012903028 -348.1589 0 678600 -348.15891 -348.15891 0.13763902 -0.19465375 0.22445435 0.38311647 -348.15891 0 678700 -348.15891 -348.15891 -0.1527419 0.081497074 -0.1484567 -0.39126608 -348.15891 0 678800 -348.15891 -348.15891 -0.008108043 0.0046308241 -0.08080167 0.051846717 -348.15891 0 678900 -348.15891 -348.15891 0.0042021324 -0.028003304 -0.045019603 0.085629305 -348.15891 0 679000 -348.15891 -348.15891 -0.00048052809 0.0066554871 -0.00047652953 -0.0076205418 -348.15891 0 679100 -348.15891 -348.15891 -4.2401705e-05 5.5969554e-07 -8.3244298e-05 -4.4520513e-05 -348.15891 0 679120 -348.15891 -348.15891 2.0540051e-05 0.00015511126 -0.00011705537 2.3564266e-05 -348.15891 0 Loop time of 25.2003 on 1 procs for 770 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.158829727 -348.158906133 -348.158906133 Force two-norm initial, final = 0.305458 2.43839e-07 Force max component initial, final = 0.222803 1.89853e-07 Final line search alpha, max atom move = 1 1.89853e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.511 | 23.511 | 23.511 | 0.0 | 93.30 Neigh | 0.29091 | 0.29091 | 0.29091 | 0.0 | 1.15 Comm | 0.33693 | 0.33693 | 0.33693 | 0.0 | 1.34 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.059 | | | 4.20 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: 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 = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679120 -348.1151 -348.1151 72.176288 -284.24301 194.4318 306.34008 -348.1151 0 679200 -348.11577 -348.11577 4.5211092 7.3960169 0.49131927 5.6759914 -348.11577 0 679300 -348.11577 -348.11577 -0.33275197 0.26051884 -0.12248436 -1.1362904 -348.11577 0 679400 -348.11577 -348.11577 0.13182974 -0.41572121 -0.15100558 0.96221601 -348.11577 0 679500 -348.11577 -348.11577 -0.043668265 0.43373471 0.45423904 -1.0189785 -348.11577 0 679600 -348.11577 -348.11577 0.024093421 0.017018104 -0.16243671 0.21769887 -348.11577 0 679700 -348.11577 -348.11577 -0.013878733 0.034173398 0.061432904 -0.1372425 -348.11577 0 679800 -348.11577 -348.11577 -0.060513963 0.0097694106 0.0094054977 -0.2007168 -348.11577 0 679900 -348.11577 -348.11577 0.060942341 0.1020799 0.084302651 -0.0035555273 -348.11577 0 680000 -348.11577 -348.11577 -0.010429861 -0.010069744 -0.013431852 -0.0077879864 -348.11577 0 680100 -348.11577 -348.11577 3.6089428e-06 1.2781932e-05 1.6850482e-06 -3.6401516e-06 -348.11577 0 680125 -348.11577 -348.11577 -5.0542424e-07 -9.3699355e-07 -5.8146752e-07 2.188346e-09 -348.11577 0 Loop time of 33.1209 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 = -348.115101069 -348.115770534 -348.115770534 Force two-norm initial, final = 0.575073 1.86917e-09 Force max component initial, final = 0.374902 1.14704e-09 Final line search alpha, max atom move = 1 1.14704e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.611 | 30.611 | 30.611 | 0.0 | 92.42 Neigh | 0.39781 | 0.39781 | 0.39781 | 0.0 | 1.20 Comm | 0.5399 | 0.5399 | 0.5399 | 0.0 | 1.63 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.076123 | 0.076123 | 0.076123 | 0.0 | 0.23 Other | | 1.496 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680125 -348.04097 -348.04097 119.19654 -366.60094 210.99754 513.193 -348.04097 0 680200 -348.04268 -348.04268 -2.9217012 -9.348183 -1.8819817 2.465061 -348.04268 0 680300 -348.0427 -348.0427 0.50302415 4.9091963 0.17094718 -3.5710711 -348.0427 0 680400 -348.0427 -348.0427 0.62639248 1.2484365 -0.22920168 0.85994258 -348.0427 0 680500 -348.0427 -348.0427 0.032225356 -0.029703467 0.0038236438 0.12255589 -348.0427 0 680600 -348.0427 -348.0427 -0.00091504483 0.051676491 0.0286775 -0.083099125 -348.0427 0 680700 -348.0427 -348.0427 0.035015418 0.038000705 0.046094269 0.020951279 -348.0427 0 680800 -348.0427 -348.0427 -0.0035688034 -0.004339779 -0.0044498429 -0.0019167883 -348.0427 0 680900 -348.0427 -348.0427 -0.0053972714 -0.0056074324 -0.003434294 -0.0071500878 -348.0427 0 681000 -348.0427 -348.0427 -0.00053101824 -0.0028188702 0.00059598566 0.00062982986 -348.0427 0 681100 -348.0427 -348.0427 -0.00058184625 -0.00088797025 -0.00044458583 -0.00041298267 -348.0427 0 681200 -348.0427 -348.0427 -1.0212105e-06 4.7334443e-05 -5.5550598e-05 5.1525238e-06 -348.0427 0 681300 -348.0427 -348.0427 1.6160308e-07 2.4743546e-07 1.0879585e-07 1.2857794e-07 -348.0427 0 681341 -348.0427 -348.0427 1.17745e-08 4.9421877e-08 2.3334974e-09 -1.6431874e-08 -348.0427 0 Loop time of 40.0856 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.040965615 -348.042704625 -348.042704625 Force two-norm initial, final = 0.835038 6.55701e-11 Force max component initial, final = 0.628098 6.05121e-11 Final line search alpha, max atom move = 1 6.05121e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.102 | 37.102 | 37.102 | 0.0 | 92.56 Neigh | 0.61496 | 0.61496 | 0.61496 | 0.0 | 1.53 Comm | 0.49497 | 0.49497 | 0.49497 | 0.0 | 1.23 Output | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.05 Modify | 0.0032098 | 0.0032098 | 0.0032098 | 0.0 | 0.01 Other | | 1.849 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 681341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681341 -347.94735 -347.94735 155.97698 -410.14374 215.33072 662.74395 -347.94735 0 681400 -347.94999 -347.94999 15.979963 5.2410884 19.336397 23.362403 -347.94999 0 681500 -347.95009 -347.95009 0.98466145 -1.4785981 0.37081954 4.0617629 -347.95009 0 681600 -347.95009 -347.95009 1.911514 2.1348101 4.3254778 -0.72574587 -347.95009 0 681700 -347.95009 -347.95009 0.13684615 0.15673757 0.2902804 -0.036479524 -347.95009 0 681800 -347.95009 -347.95009 -0.038335685 -0.00097811823 0.020579978 -0.13460891 -347.95009 0 681832 -347.95009 -347.95009 0.073259492 0.10719245 0.063983234 0.048602795 -347.95009 0 Loop time of 16.9373 on 1 procs for 491 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.947353011 -347.950091675 -347.950091675 Force two-norm initial, final = 1.01775 0.000168366 Force max component initial, final = 0.811236 0.000131271 Final line search alpha, max atom move = 1 0.000131271 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 88.28 Neigh | 0.93576 | 0.93576 | 0.93576 | 0.0 | 5.52 Comm | 0.23919 | 0.23919 | 0.23919 | 0.0 | 1.41 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.809 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 681832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681832 -347.8453 -347.8453 172.27758 -423.539 208.20036 732.1714 -347.8453 0 681900 -347.84852 -347.84852 2.2938716 9.2507503 3.804034 -6.1731695 -347.84852 0 682000 -347.84855 -347.84855 -1.5405375 -1.0716366 -2.4426591 -1.1073168 -347.84855 0 682100 -347.84855 -347.84855 1.1567403 2.6673249 1.9899642 -1.1870682 -347.84855 0 682200 -347.84855 -347.84855 -0.11868259 -0.12050525 0.017682778 -0.2532253 -347.84855 0 682300 -347.84855 -347.84855 0.10159722 0.10535449 0.050994571 0.1484426 -347.84855 0 682400 -347.84855 -347.84855 0.1220224 0.036310295 0.059908521 0.26984839 -347.84855 0 682500 -347.84855 -347.84855 0.046980343 -0.0021327829 -0.017981503 0.16105532 -347.84855 0 682600 -347.84855 -347.84855 -0.036651388 0.090916119 -0.077788471 -0.12308181 -347.84855 0 682700 -347.84855 -347.84855 -0.017457577 -0.016125355 -0.024037068 -0.012210308 -347.84855 0 682792 -347.84855 -347.84855 -0.001224973 -0.0012569777 -0.0011880291 -0.0012299122 -347.84855 0 Loop time of 31.8543 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.845295988 -347.848552 -347.848552 Force two-norm initial, final = 1.09787 3.99214e-06 Force max component initial, final = 0.896369 1.5396e-06 Final line search alpha, max atom move = 1 1.5396e-06 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.255 | 29.255 | 29.255 | 0.0 | 91.84 Neigh | 0.6897 | 0.6897 | 0.6897 | 0.0 | 2.17 Comm | 0.51747 | 0.51747 | 0.51747 | 0.0 | 1.62 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.07 Other | | 1.369 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 682792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682792 -347.74432 -347.74432 174.10484 -405.17348 190.58704 736.90095 -347.74432 0 682800 -347.74672 -347.74672 -380.36188 -440.87799 -507.99505 -192.21261 -347.74672 0 682900 -347.7475 -347.7475 -14.207616 0.89901077 -7.8243224 -35.697535 -347.7475 0 683000 -347.74753 -347.74753 0.95530999 1.1165772 2.0500294 -0.30067667 -347.74753 0 683100 -347.74753 -347.74753 0.25757885 0.58532837 -0.54755344 0.73496164 -347.74753 0 683200 -347.74753 -347.74753 0.41874778 0.30171653 0.45891601 0.49561082 -347.74753 0 683300 -347.74753 -347.74753 0.091868887 0.0926657 0.21132576 -0.028384798 -347.74753 0 683400 -347.74753 -347.74753 -0.077549479 -0.063389019 -0.06801456 -0.10124486 -347.74753 0 683500 -347.74753 -347.74753 -0.0055472994 0.02609955 -0.02373988 -0.019001569 -347.74753 0 683600 -347.74753 -347.74753 -0.023194653 -0.032093408 -0.027314905 -0.010175646 -347.74753 0 683700 -347.74753 -347.74753 0.0012782887 0.013051733 0.0024572297 -0.011674097 -347.74753 0 683800 -347.74753 -347.74753 0.0077024019 0.0040416448 0.0069747994 0.012090762 -347.74753 0 683900 -347.74753 -347.74753 -0.0035229971 -0.0032442861 -0.0010121457 -0.0063125595 -347.74753 0 684000 -347.74753 -347.74753 -0.0064005445 -0.0094100798 -0.003805249 -0.0059863047 -347.74753 0 684009 -347.74753 -347.74753 0.0022639412 0.0018285699 0.00066875735 0.0042944963 -347.74753 0 Loop time of 41.1479 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.744319101 -347.747530936 -347.747530936 Force two-norm initial, final = 1.08742 6.36918e-06 Force max component initial, final = 0.902329 5.25796e-06 Final line search alpha, max atom move = 1 5.25796e-06 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.115 | 37.115 | 37.115 | 0.0 | 90.20 Neigh | 1.5347 | 1.5347 | 1.5347 | 0.0 | 3.73 Comm | 0.74205 | 0.74205 | 0.74205 | 0.0 | 1.80 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.06 Other | | 1.733 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 177 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 : 684009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684009 -347.65193 -347.65193 160.1045 -364.93914 164.21758 681.03505 -347.65193 0 684100 -347.65462 -347.65462 1.1852992 2.3637699 1.0394907 0.15263692 -347.65462 0 684200 -347.65463 -347.65463 0.15421426 1.3085336 -0.15295559 -0.6929352 -347.65463 0 684300 -347.65463 -347.65463 -1.1511287 -0.74869533 -0.61356445 -2.0911263 -347.65463 0 684400 -347.65463 -347.65463 0.034874393 -0.10835366 -0.019408525 0.23238536 -347.65463 0 684500 -347.65463 -347.65463 -0.042757666 0.0098252807 -0.0163534 -0.12174488 -347.65463 0 684520 -347.65463 -347.65463 0.038752744 0.026625193 0.015800933 0.073832107 -347.65463 0 Loop time of 17.2016 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.651928838 -347.654631532 -347.654631532 Force two-norm initial, final = 0.996585 0.000105298 Force max component initial, final = 0.834086 9.04156e-05 Final line search alpha, max atom move = 1 9.04156e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 90.94 Neigh | 0.43968 | 0.43968 | 0.43968 | 0.0 | 2.56 Comm | 0.29842 | 0.29842 | 0.29842 | 0.0 | 1.73 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.01 Other | | 0.8191 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 684520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684520 -347.57363 -347.57363 139.22597 -303.52496 134.9898 586.21307 -347.57363 0 684600 -347.57559 -347.57559 7.1600524 8.3392326 11.062094 2.0788306 -347.57559 0 684700 -347.5756 -347.5756 1.494132 2.1771835 2.1561156 0.14909695 -347.5756 0 684800 -347.5756 -347.5756 0.53048846 1.8469128 -0.76225863 0.50681124 -347.5756 0 684900 -347.5756 -347.5756 0.13005424 -0.3070103 -0.22362609 0.92079911 -347.5756 0 685000 -347.5756 -347.5756 -0.030220176 -0.055617545 -0.038754564 0.0037115803 -347.5756 0 685100 -347.5756 -347.5756 -0.11036983 -0.039452342 -0.29680495 0.0051478132 -347.5756 0 685200 -347.5756 -347.5756 0.017172436 0.042098899 0.0098358661 -0.00041745871 -347.5756 0 685300 -347.5756 -347.5756 -3.716681e-07 -3.9932168e-07 -5.5017893e-08 -6.6066473e-07 -347.5756 0 685400 -347.5756 -347.5756 -1.4207317e-08 -2.4215693e-08 -1.185996e-08 -6.5462981e-09 -347.5756 0 685495 -347.5756 -347.5756 2.564412e-09 -4.1195899e-10 -6.935423e-10 8.7987372e-09 -347.5756 0 Loop time of 32.6413 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.573634912 -347.575597296 -347.575597296 Force two-norm initial, final = 0.850118 1.22913e-11 Force max component initial, final = 0.718087 1.07772e-11 Final line search alpha, max atom move = 1 1.07772e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.483 | 29.483 | 29.483 | 0.0 | 90.32 Neigh | 1.2388 | 1.2388 | 1.2388 | 0.0 | 3.80 Comm | 0.45645 | 0.45645 | 0.45645 | 0.0 | 1.40 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.07 Other | | 1.44 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 685495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685495 -347.5133 -347.5133 107.17381 -231.22158 100.47989 452.26312 -347.5133 0 685500 -347.5141 -347.5141 -39.159617 52.658233 -74.019056 -96.118028 -347.5141 0 685600 -347.51447 -347.51447 -10.717043 -17.641547 -2.3068211 -12.202761 -347.51447 0 685700 -347.51448 -347.51448 -4.8353368 -3.187173 -3.366792 -7.9520456 -347.51448 0 685800 -347.51448 -347.51448 -1.1659005 -1.2782671 -0.57463347 -1.6448009 -347.51448 0 685900 -347.51448 -347.51448 0.12250522 0.2209217 0.22338249 -0.076788523 -347.51448 0 686000 -347.51448 -347.51448 0.096258776 0.17258831 0.10139972 0.014788289 -347.51448 0 686100 -347.51448 -347.51448 -0.0081909733 -0.0088063907 -0.011572622 -0.0041939072 -347.51448 0 686200 -347.51448 -347.51448 -0.00058938731 -0.00086156136 -4.5516082e-05 -0.00086108449 -347.51448 0 686300 -347.51448 -347.51448 -0.0020993456 -0.0010773872 -0.00031438242 -0.0049062673 -347.51448 0 686400 -347.51448 -347.51448 -0.0031980505 -0.0019167613 -0.00085140754 -0.0068259826 -347.51448 0 686500 -347.51448 -347.51448 -0.0010884412 -0.00036351525 -0.0012284616 -0.0016733466 -347.51448 0 686600 -347.51448 -347.51448 -0.0002331627 -0.0002041858 -0.00027910964 -0.00021619266 -347.51448 0 686700 -347.51448 -347.51448 3.691975e-07 4.797846e-07 5.9943828e-07 2.8369622e-08 -347.51448 0 686706 -347.51448 -347.51448 4.1310365e-08 7.3077391e-08 -1.0578254e-07 1.5663624e-07 -347.51448 0 Loop time of 39.8095 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.513304765 -347.514477757 -347.514477757 Force two-norm initial, final = 0.65359 2.52632e-10 Force max component initial, final = 0.554093 1.91893e-10 Final line search alpha, max atom move = 1 1.91893e-10 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.771 | 36.771 | 36.771 | 0.0 | 92.37 Neigh | 0.59415 | 0.59415 | 0.59415 | 0.0 | 1.49 Comm | 0.73649 | 0.73649 | 0.73649 | 0.0 | 1.85 Output | 0.021041 | 0.021041 | 0.021041 | 0.0 | 0.05 Modify | 0.023275 | 0.023275 | 0.023275 | 0.0 | 0.06 Other | | 1.664 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 686706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686706 -347.47341 -347.47341 71.611063 -151.60822 65.844896 300.59651 -347.47341 0 686800 -347.47393 -347.47393 0.45950345 0.65913132 0.57643378 0.14294525 -347.47393 0 686900 -347.47394 -347.47394 -0.24215655 -0.81168775 0.84981899 -0.76460087 -347.47394 0 687000 -347.47394 -347.47394 -0.1741176 -0.85547861 -0.66043628 0.99356209 -347.47394 0 687100 -347.47394 -347.47394 0.48890364 2.6152049 -0.63178929 -0.5167047 -347.47394 0 687200 -347.47394 -347.47394 0.025324833 0.021552763 0.17570164 -0.1212799 -347.47394 0 687300 -347.47394 -347.47394 -0.0063695583 -0.041594871 -0.027724832 0.050211028 -347.47394 0 687374 -347.47394 -347.47394 0.062264407 0.060288697 0.076950369 0.049554153 -347.47394 0 Loop time of 22.1832 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.473414397 -347.473936653 -347.473936653 Force two-norm initial, final = 0.433177 0.000135523 Force max component initial, final = 0.368325 9.42923e-05 Final line search alpha, max atom move = 1 9.42923e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.26 | 20.26 | 20.26 | 0.0 | 91.33 Neigh | 0.53521 | 0.53521 | 0.53521 | 0.0 | 2.41 Comm | 0.35647 | 0.35647 | 0.35647 | 0.0 | 1.61 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.022075 | 0.022075 | 0.022075 | 0.0 | 0.10 Other | | 1.009 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687374 -347.45545 -347.45545 32.048993 -68.255168 28.931914 135.47023 -347.45545 0 687400 -347.45556 -347.45556 -4.4250064 -2.4786413 -9.0326761 -1.7637018 -347.45556 0 687500 -347.45557 -347.45557 -0.11216079 0.3916454 -2.2442496 1.5161218 -347.45557 0 687600 -347.45557 -347.45557 0.30422621 1.3961865 -1.787085 1.3035771 -347.45557 0 687700 -347.45557 -347.45557 -0.30413216 0.99590738 -1.1811161 -0.72718776 -347.45557 0 687800 -347.45557 -347.45557 0.1442126 0.36905335 0.015651421 0.047933016 -347.45557 0 687900 -347.45557 -347.45557 -0.28017746 -0.37071887 -0.3620075 -0.10780601 -347.45557 0 688000 -347.45557 -347.45557 0.068351789 -0.082236772 0.28361723 0.003674905 -347.45557 0 688100 -347.45557 -347.45557 -0.19011825 -0.48491158 -0.30696591 0.22152275 -347.45557 0 688200 -347.45557 -347.45557 -0.032865562 -0.070294574 0.039329932 -0.067632045 -347.45557 0 688300 -347.45557 -347.45557 0.019355027 -0.040077694 0.022200254 0.07594252 -347.45557 0 688400 -347.45557 -347.45557 -0.0082971219 -0.021747855 -0.0028912122 -0.00025229846 -347.45557 0 688419 -347.45557 -347.45557 0.010270235 0.0075609762 0.018569883 0.004679845 -347.45557 0 Loop time of 34.2347 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.455450039 -347.455568108 -347.455568108 Force two-norm initial, final = 0.195602 2.57245e-05 Force max component initial, final = 0.166008 2.2756e-05 Final line search alpha, max atom move = 1 2.2756e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.893 | 31.893 | 31.893 | 0.0 | 93.16 Neigh | 0.32584 | 0.32584 | 0.32584 | 0.0 | 0.95 Comm | 0.44593 | 0.44593 | 0.44593 | 0.0 | 1.30 Output | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.00 Modify | 0.0027864 | 0.0027864 | 0.0027864 | 0.0 | 0.01 Other | | 1.567 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688419 -347.46004 -347.46004 -6.0255912 17.88589 -5.0585493 -30.904115 -347.46004 0 688500 -347.46006 -347.46006 0.8236123 2.2981456 -0.11362261 0.28631389 -347.46006 0 688600 -347.46006 -347.46006 -0.50806485 -0.8012179 -0.27017648 -0.45280016 -347.46006 0 688700 -347.46006 -347.46006 -0.83206553 -1.2552873 -0.66161171 -0.57929756 -347.46006 0 688800 -347.46006 -347.46006 -0.0040390239 0.19023367 0.18977993 -0.39213067 -347.46006 0 688900 -347.46006 -347.46006 0.14827753 0.1668563 0.10240941 0.17556687 -347.46006 0 689000 -347.46006 -347.46006 0.038004054 0.06564967 -0.058950513 0.107313 -347.46006 0 689100 -347.46006 -347.46006 0.0065910273 0.00037894604 0.0028525918 0.016541544 -347.46006 0 689200 -347.46006 -347.46006 0.0077365998 0.0034626921 0.0064627193 0.013284388 -347.46006 0 689300 -347.46006 -347.46006 -3.8966133e-05 0.00024328738 -0.00032861413 -3.1571653e-05 -347.46006 0 689314 -347.46006 -347.46006 -9.540838e-05 0.00069411686 0.00062744064 -0.0016077826 -347.46006 0 Loop time of 28.9814 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.460041118 -347.460059633 -347.460059633 Force two-norm initial, final = 0.0483494 2.29863e-06 Force max component initial, final = 0.0378715 1.97027e-06 Final line search alpha, max atom move = 1 1.97027e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.257 | 27.257 | 27.257 | 0.0 | 94.05 Neigh | 0.022599 | 0.022599 | 0.022599 | 0.0 | 0.08 Comm | 0.48327 | 0.48327 | 0.48327 | 0.0 | 1.67 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.01 Other | | 1.216 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689314 -347.48701 -347.48701 -46.342278 98.739479 -41.114656 -196.65166 -347.48701 0 689400 -347.48725 -347.48725 2.6526985 2.0519312 2.3238525 3.5823117 -347.48725 0 689500 -347.48725 -347.48725 0.14883145 1.3669888 -0.45917763 -0.46131682 -347.48725 0 689600 -347.48725 -347.48725 1.6513539 1.3085557 1.6441331 2.001373 -347.48725 0 689700 -347.48725 -347.48725 -0.051383506 0.094527547 -0.3913553 0.14267723 -347.48725 0 689800 -347.48725 -347.48725 0.28148211 0.16304195 0.010567558 0.67083683 -347.48725 0 689900 -347.48725 -347.48725 -0.032136747 -0.28600556 0.0016270113 0.18796831 -347.48725 0 690000 -347.48725 -347.48725 0.072957788 -0.07299026 0.095442773 0.19642085 -347.48725 0 690010 -347.48725 -347.48725 -0.014450913 -0.020298356 0.07657672 -0.099631103 -347.48725 0 Loop time of 22.9022 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.487012591 -347.487249251 -347.487249251 Force two-norm initial, final = 0.282977 0.000160916 Force max component initial, final = 0.240985 0.000122097 Final line search alpha, max atom move = 1 0.000122097 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.173 | 21.173 | 21.173 | 0.0 | 92.45 Neigh | 0.34452 | 0.34452 | 0.34452 | 0.0 | 1.50 Comm | 0.34488 | 0.34488 | 0.34488 | 0.0 | 1.51 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.001792 | 0.001792 | 0.001792 | 0.0 | 0.01 Other | | 1.038 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 690010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690010 -347.53539 -347.53539 -84.233084 178.02266 -77.224355 -353.49755 -347.53539 0 690100 -347.53612 -347.53612 4.9177486 -2.2751265 3.7485564 13.279816 -347.53612 0 690200 -347.53612 -347.53612 4.3864484 3.3683017 4.8320355 4.9590082 -347.53612 0 690300 -347.53612 -347.53612 0.22992799 0.27712112 0.14797199 0.26469087 -347.53612 0 690400 -347.53612 -347.53612 0.077947191 0.0025962166 -0.005040525 0.23628588 -347.53612 0 690500 -347.53612 -347.53612 0.19533856 0.1796247 0.40971139 -0.0033204148 -347.53612 0 690600 -347.53612 -347.53612 0.19501975 0.16624966 0.2561136 0.16269599 -347.53612 0 690700 -347.53612 -347.53612 -0.017105108 0.055878921 0.035056289 -0.14225053 -347.53612 0 690800 -347.53612 -347.53612 0.0098143346 0.014365081 0.01310325 0.001974673 -347.53612 0 690900 -347.53612 -347.53612 0.0017383675 -0.0049092365 -0.0060866057 0.016210945 -347.53612 0 691000 -347.53612 -347.53612 0.005064899 0.00083746101 0.00084942244 0.013507814 -347.53612 0 691100 -347.53612 -347.53612 -0.00065809318 -0.00074613678 -0.0011558317 -7.2311103e-05 -347.53612 0 691200 -347.53612 -347.53612 -0.00021832964 0.00043969077 -0.00018648404 -0.00090819565 -347.53612 0 691300 -347.53612 -347.53612 0.00017304569 0.00033505498 0.00018369321 3.8889134e-07 -347.53612 0 691400 -347.53612 -347.53612 0.00070935791 0.0009824029 0.00062459031 0.00052108053 -347.53612 0 691500 -347.53612 -347.53612 -2.9004324e-08 -6.9429736e-09 -4.4169781e-08 -3.5900216e-08 -347.53612 0 691516 -347.53612 -347.53612 -6.7233906e-08 -4.9458513e-07 5.9648169e-07 -3.0359828e-07 -347.53612 0 Loop time of 49.4633 on 1 procs for 1506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.535385591 -347.536122444 -347.536122444 Force two-norm initial, final = 0.508954 1.02249e-09 Force max component initial, final = 0.433171 7.30883e-10 Final line search alpha, max atom move = 1 7.30883e-10 Iterations, force evaluations = 1506 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.723 | 45.723 | 45.723 | 0.0 | 92.44 Neigh | 0.76384 | 0.76384 | 0.76384 | 0.0 | 1.54 Comm | 0.75195 | 0.75195 | 0.75195 | 0.0 | 1.52 Output | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.00 Modify | 0.024217 | 0.024217 | 0.024217 | 0.0 | 0.05 Other | | 2.199 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 691516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691516 -347.60325 -347.60325 -115.63942 251.47499 -108.87075 -489.52248 -347.60325 0 691600 -347.60464 -347.60464 7.7803238 4.9614947 11.295452 7.084025 -347.60464 0 691700 -347.60468 -347.60468 0.70209446 0.83379615 1.4250454 -0.15255816 -347.60468 0 691800 -347.60468 -347.60468 0.34048724 0.40493117 0.37686749 0.23966306 -347.60468 0 691900 -347.60468 -347.60468 0.0046154654 -0.035979292 0.0097430028 0.040082685 -347.60468 0 692000 -347.60468 -347.60468 -0.052911549 0.041706774 0.047946621 -0.24838804 -347.60468 0 692100 -347.60468 -347.60468 -0.0081119228 -0.0156185 -0.010678739 0.0019614704 -347.60468 0 692200 -347.60468 -347.60468 0.0023915633 0.0024136229 -0.00012659653 0.0048876636 -347.60468 0 692300 -347.60468 -347.60468 -2.6669312e-07 -2.3293232e-07 -3.2426178e-07 -2.4288525e-07 -347.60468 0 692368 -347.60468 -347.60468 -3.4316072e-08 -3.5944695e-07 -4.3874519e-07 6.9524392e-07 -347.60468 0 Loop time of 28.3325 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.603252806 -347.604682197 -347.604682197 Force two-norm initial, final = 0.707861 1.10627e-09 Force max component initial, final = 0.599792 8.51911e-10 Final line search alpha, max atom move = 1 8.51911e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.083 | 26.083 | 26.083 | 0.0 | 92.06 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 2.05 Comm | 0.41926 | 0.41926 | 0.41926 | 0.0 | 1.48 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.07 Modify | 0.022541 | 0.022541 | 0.022541 | 0.0 | 0.08 Other | | 1.206 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692368 -347.68758 -347.68758 -142.12935 313.79934 -138.89069 -601.29668 -347.68758 0 692400 -347.68964 -347.68964 25.051024 -61.501819 44.830634 91.824257 -347.68964 0 692500 -347.68976 -347.68976 1.2522395 5.0788859 -12.320603 10.998435 -347.68976 0 692600 -347.68977 -347.68977 0.61850011 1.4692495 0.55783532 -0.17158451 -347.68977 0 692700 -347.68977 -347.68977 -0.20987324 0.25398219 -0.15335558 -0.73024632 -347.68977 0 692800 -347.68977 -347.68977 -0.18569987 -0.56036223 0.019051067 -0.015788437 -347.68977 0 692900 -347.68977 -347.68977 -0.026420621 -0.091139529 0.028190611 -0.016312946 -347.68977 0 692991 -347.68977 -347.68977 0.00016383404 -0.008353052 0.026225108 -0.017380554 -347.68977 0 Loop time of 21.0804 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.687581189 -347.689769558 -347.689769558 Force two-norm initial, final = 0.873321 5.22751e-05 Force max component initial, final = 0.73664 3.21258e-05 Final line search alpha, max atom move = 1 3.21258e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 89.83 Neigh | 0.97327 | 0.97327 | 0.97327 | 0.0 | 4.62 Comm | 0.31607 | 0.31607 | 0.31607 | 0.0 | 1.50 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.01 Other | | 0.8535 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 93 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692991 -347.78386 -347.78386 -159.52743 361.2881 -165.15829 -674.71209 -347.78386 0 693000 -347.78581 -347.78581 -92.493584 33.501914 -325.13732 14.154652 -347.78581 0 693100 -347.78664 -347.78664 4.0310779 -10.471822 5.2252156 17.33984 -347.78664 0 693200 -347.78668 -347.78668 4.4045913 7.4716043 2.2452205 3.4969491 -347.78668 0 693300 -347.78669 -347.78669 -0.32522245 0.16542132 -0.13355103 -1.0075376 -347.78669 0 693400 -347.78669 -347.78669 -0.80898947 -1.0180515 0.13565874 -1.5445756 -347.78669 0 693500 -347.78669 -347.78669 -0.25801403 -0.3904511 -0.14336619 -0.24022479 -347.78669 0 693600 -347.78669 -347.78669 -0.00018585147 0.0031866203 0.016599578 -0.020343753 -347.78669 0 693700 -347.78669 -347.78669 2.0243196e-05 0.0078074122 0.0030190038 -0.010765686 -347.78669 0 693800 -347.78669 -347.78669 5.7229025e-09 4.0611391e-07 2.7480334e-07 -6.6374854e-07 -347.78669 0 693892 -347.78669 -347.78669 -9.3031201e-10 -9.3950754e-09 -5.3482894e-09 1.1952429e-08 -347.78669 0 Loop time of 30.5596 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.783857345 -347.786688017 -347.786688017 Force two-norm initial, final = 0.987548 2.16013e-11 Force max component initial, final = 0.826439 1.46418e-11 Final line search alpha, max atom move = 1 1.46418e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.356 | 27.356 | 27.356 | 0.0 | 89.52 Neigh | 1.3842 | 1.3842 | 1.3842 | 0.0 | 4.53 Comm | 0.47959 | 0.47959 | 0.47959 | 0.0 | 1.57 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0023456 | 0.0023456 | 0.0023456 | 0.0 | 0.01 Other | | 1.337 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 145 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693892 -347.88584 -347.88584 -167.2358 389.81995 -186.55878 -704.96857 -347.88584 0 693900 -347.88796 -347.88796 -9.4798954 60.98224 -17.72022 -71.701707 -347.88796 0 694000 -347.88899 -347.88899 -2.7907662 -8.4844247 -5.2296019 5.3417278 -347.88899 0 694100 -347.889 -347.889 1.3484088 3.3128234 2.0740785 -1.3416756 -347.889 0 694200 -347.889 -347.889 0.30273678 0.25279532 0.61095387 0.044461153 -347.889 0 694300 -347.889 -347.889 0.080845913 -0.055540499 -0.026501485 0.32457972 -347.889 0 694400 -347.889 -347.889 -0.0036279247 -0.0035901512 -0.0046168889 -0.0026767341 -347.889 0 694468 -347.889 -347.889 -0.0019040979 0.005551088 -0.0059501479 -0.0053132337 -347.889 0 Loop time of 19.663 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.885838911 -347.888995876 -347.888995876 Force two-norm initial, final = 1.04249 1.20403e-05 Force max component initial, final = 0.863334 7.28645e-06 Final line search alpha, max atom move = 1 7.28645e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.605 | 17.605 | 17.605 | 0.0 | 89.53 Neigh | 1.0027 | 1.0027 | 1.0027 | 0.0 | 5.10 Comm | 0.31223 | 0.31223 | 0.31223 | 0.0 | 1.59 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.017981 | 0.017981 | 0.017981 | 0.0 | 0.09 Other | | 0.725 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 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 : 694468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694468 -347.98533 -347.98533 -158.25777 399.67707 -199.71168 -674.73871 -347.98533 0 694500 -347.98816 -347.98816 25.689861 -17.297149 89.014079 5.3526524 -347.98816 0 694600 -347.98832 -347.98832 -0.42028048 -0.56699186 -0.63159348 -0.062256116 -347.98832 0 694700 -347.98832 -347.98832 -0.51217715 -1.3738956 -0.045300505 -0.11733531 -347.98832 0 694800 -347.98832 -347.98832 -0.21021895 -0.44989044 -0.24315867 0.06239227 -347.98832 0 694900 -347.98832 -347.98832 -0.24046978 -0.23064821 -0.14836367 -0.34239746 -347.98832 0 695000 -347.98832 -347.98832 0.011746302 -0.014636023 -0.03388019 0.083755118 -347.98832 0 695100 -347.98832 -347.98832 0.003473474 0.0049274937 0.0045972135 0.00089571484 -347.98832 0 695200 -347.98832 -347.98832 1.7723688e-06 -0.00025685186 0.00031249519 -5.0326222e-05 -347.98832 0 695255 -347.98832 -347.98832 2.169929e-08 3.183359e-08 7.5840912e-08 -4.2576632e-08 -347.98832 0 Loop time of 26.1401 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.985328502 -347.988319252 -347.988319252 Force two-norm initial, final = 1.01952 1.55359e-10 Force max component initial, final = 0.826151 9.28582e-11 Final line search alpha, max atom move = 1 9.28582e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.008 | 24.008 | 24.008 | 0.0 | 91.84 Neigh | 0.59615 | 0.59615 | 0.59615 | 0.0 | 2.28 Comm | 0.36303 | 0.36303 | 0.36303 | 0.0 | 1.39 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.01 Other | | 1.171 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 695255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695255 -348.07233 -348.07233 -139.03447 376.39929 -205.3851 -588.1176 -348.07233 0 695300 -348.0745 -348.0745 4.1233524 -5.7935843 -8.0964221 26.260063 -348.0745 0 695400 -348.07464 -348.07464 -1.3715196 -1.2944853 -1.8294445 -0.99062915 -348.07464 0 695500 -348.07464 -348.07464 0.39347599 1.204644 0.37920598 -0.40342206 -348.07464 0 695600 -348.07464 -348.07464 -0.19196299 -2.0359409 1.1403028 0.31974908 -348.07464 0 695700 -348.07464 -348.07464 -0.15014011 -0.34300124 -0.36782993 0.26041086 -348.07464 0 695800 -348.07464 -348.07464 0.19048473 0.21620165 0.22158611 0.13366645 -348.07464 0 695900 -348.07464 -348.07464 0.030496793 -0.023072741 -0.026900091 0.14146321 -348.07464 0 696000 -348.07464 -348.07464 0.0089208231 -0.017747121 -0.01908691 0.0635965 -348.07464 0 696100 -348.07464 -348.07464 -0.01511861 0.06304397 -0.0882428 -0.020157001 -348.07464 0 696200 -348.07464 -348.07464 -0.0090125439 -0.014493758 -0.014815879 0.002272005 -348.07464 0 696300 -348.07464 -348.07464 -0.0056899312 -0.0053577485 -0.0035145566 -0.0081974885 -348.07464 0 696357 -348.07464 -348.07464 -0.0046043057 -0.0058947861 -0.0021408928 -0.0057772382 -348.07464 0 Loop time of 37.0688 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.072334109 -348.074644244 -348.074644244 Force two-norm initial, final = 0.915311 1.06103e-05 Force max component initial, final = 0.719961 7.21304e-06 Final line search alpha, max atom move = 1 7.21304e-06 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.448 | 33.448 | 33.448 | 0.0 | 90.23 Neigh | 1.3433 | 1.3433 | 1.3433 | 0.0 | 3.62 Comm | 0.64049 | 0.64049 | 0.64049 | 0.0 | 1.73 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0025275 | 0.0025275 | 0.0025275 | 0.0 | 0.01 Other | | 1.634 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 696357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696357 -348.13595 -348.13595 -99.125198 326.37921 -198.67393 -425.08087 -348.13595 0 696400 -348.13714 -348.13714 -2.9803863 -1.1303528 2.0401177 -9.8509237 -348.13714 0 696500 -348.13722 -348.13722 -0.31824059 -1.1427683 -0.87902618 1.0670727 -348.13722 0 696600 -348.13722 -348.13722 -1.710144 -0.74910382 -2.4329465 -1.9483816 -348.13722 0 696700 -348.13722 -348.13722 -0.39654423 -0.53648326 -0.53238918 -0.12076024 -348.13722 0 696800 -348.13722 -348.13722 0.099799443 0.10377754 0.15653574 0.039085046 -348.13722 0 696900 -348.13722 -348.13722 -0.091865235 -0.033606409 -0.023420306 -0.21856899 -348.13722 0 697000 -348.13722 -348.13722 -0.04334984 0.0051761558 0.0011070637 -0.13633274 -348.13722 0 697100 -348.13722 -348.13722 2.7973973e-05 0.0062073017 -0.021524284 0.015400904 -348.13722 0 697200 -348.13722 -348.13722 0.00032792267 -0.010282934 0.0088444092 0.002422293 -348.13722 0 697300 -348.13722 -348.13722 0.0004681636 0.0022052444 -0.00092378313 0.00012302948 -348.13722 0 697400 -348.13722 -348.13722 -0.00058020993 -0.0009959795 -0.00022721637 -0.00051743394 -348.13722 0 697490 -348.13722 -348.13722 -5.4665508e-08 -9.3233964e-08 -1.7382353e-08 -5.3380208e-08 -348.13722 0 Loop time of 37.4784 on 1 procs for 1133 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 = -348.13595488 -348.137222679 -348.137222679 Force two-norm initial, final = 0.71633 1.48271e-10 Force max component initial, final = 0.520295 1.14075e-10 Final line search alpha, max atom move = 1 1.14075e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.85 | 34.85 | 34.85 | 0.0 | 92.99 Neigh | 0.53659 | 0.53659 | 0.53659 | 0.0 | 1.43 Comm | 0.54677 | 0.54677 | 0.54677 | 0.0 | 1.46 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.018798 | 0.018798 | 0.018798 | 0.0 | 0.05 Other | | 1.525 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 697490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697490 -348.16596 -348.16596 -46.854139 243.30316 -181.11338 -202.7522 -348.16596 0 697500 -348.16623 -348.16623 11.737069 89.112705 54.623506 -108.525 -348.16623 0 697600 -348.16631 -348.16631 3.1228264 3.5010505 6.1388049 -0.27137632 -348.16631 0 697700 -348.16631 -348.16631 -0.78490035 -0.91402366 -0.41299604 -1.0276814 -348.16631 0 697800 -348.16631 -348.16631 0.11416454 0.10823708 0.37930457 -0.14504802 -348.16631 0 697900 -348.16631 -348.16631 -0.0083170226 0.01806745 -0.035322705 -0.0076958129 -348.16631 0 698000 -348.16631 -348.16631 0.034479257 0.034904311 0.021276806 0.047256655 -348.16631 0 698075 -348.16631 -348.16631 -0.00059327718 -0.0015779199 -0.0014176758 0.0012157642 -348.16631 0 Loop time of 20.0913 on 1 procs for 585 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 = -348.165964626 -348.166309954 -348.166309954 Force two-norm initial, final = 0.453073 4.64909e-06 Force max component initial, final = 0.297769 1.93068e-06 Final line search alpha, max atom move = 1 1.93068e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 88.46 Neigh | 0.86454 | 0.86454 | 0.86454 | 0.0 | 4.30 Comm | 0.52242 | 0.52242 | 0.52242 | 0.0 | 2.60 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.9295 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 698075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698075 -348.15528 -348.15528 19.546711 137.21178 -150.872 72.300353 -348.15528 0 698100 -348.15536 -348.15536 -2.9458776 -7.2537573 2.5492518 -4.1331273 -348.15536 0 698200 -348.15537 -348.15537 -1.1666714 -0.22619743 -2.2817121 -0.99210464 -348.15537 0 698300 -348.15537 -348.15537 3.2128076 4.3849781 2.3099486 2.9434961 -348.15537 0 698400 -348.15537 -348.15537 0.069444576 0.33137984 0.38574181 -0.50878792 -348.15537 0 698500 -348.15537 -348.15537 0.12433516 0.11214542 0.17124643 0.08961362 -348.15537 0 698600 -348.15537 -348.15537 -0.010460134 0.038150109 0.023415093 -0.092945603 -348.15537 0 698700 -348.15537 -348.15537 0.00018114534 -0.0091165534 -0.00042076053 0.01008075 -348.15537 0 698704 -348.15537 -348.15537 -0.011538467 -0.018693444 -0.013733181 -0.0021887778 -348.15537 0 Loop time of 20.9015 on 1 procs for 629 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.155283741 -348.155374824 -348.155374824 Force two-norm initial, final = 0.26767 3.0436e-05 Force max component initial, final = 0.184637 2.28752e-05 Final line search alpha, max atom move = 1 2.28752e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.341 | 19.341 | 19.341 | 0.0 | 92.53 Neigh | 0.30028 | 0.30028 | 0.30028 | 0.0 | 1.44 Comm | 0.41575 | 0.41575 | 0.41575 | 0.0 | 1.99 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.08 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.01 Other | | 0.8264 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 698704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698704 -348.10207 -348.10207 87.97376 17.432032 -115.90961 362.39885 -348.10207 0 698800 -348.10293 -348.10293 -5.0917295 -3.154878 -10.382682 -1.7376282 -348.10293 0 698900 -348.10294 -348.10294 0.59901107 -0.28522502 0.86060425 1.221654 -348.10294 0 699000 -348.10294 -348.10294 0.26594434 0.84236781 -0.13380738 0.089272597 -348.10294 0 699100 -348.10294 -348.10294 0.040034761 -0.18983175 0.056514177 0.25342186 -348.10294 0 699200 -348.10294 -348.10294 0.063065467 0.041295011 0.11411921 0.033782176 -348.10294 0 699300 -348.10294 -348.10294 -0.011274612 -0.02131047 -0.017963275 0.0054499099 -348.10294 0 699390 -348.10294 -348.10294 0.0027103453 0.0004304582 0.0056360113 0.0020645664 -348.10294 0 Loop time of 23.0116 on 1 procs for 686 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.102072345 -348.102937365 -348.102937365 Force two-norm initial, final = 0.484979 8.50629e-06 Force max component initial, final = 0.443511 6.89851e-06 Final line search alpha, max atom move = 1 6.89851e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.74 | 20.74 | 20.74 | 0.0 | 90.13 Neigh | 0.93204 | 0.93204 | 0.93204 | 0.0 | 4.05 Comm | 0.39408 | 0.39408 | 0.39408 | 0.0 | 1.71 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0019312 | 0.0019312 | 0.0019312 | 0.0 | 0.01 Other | | 0.9429 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 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 : 699390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699390 -348.01049 -348.01049 151.03909 -103.60852 -78.079342 634.80514 -348.01049 0 699400 -348.01243 -348.01243 11.743451 23.779974 22.076864 -10.626484 -348.01243 0 699500 -348.01298 -348.01298 4.1486237 3.4635106 1.863862 7.1184984 -348.01298 0 699600 -348.01299 -348.01299 0.72299552 -0.2533844 1.5151629 0.90720803 -348.01299 0 699700 -348.01299 -348.01299 -0.64363692 -0.41941399 -0.5544143 -0.95708247 -348.01299 0 699800 -348.01299 -348.01299 -0.28467285 -0.3476328 -0.29749805 -0.20888769 -348.01299 0 699900 -348.01299 -348.01299 -0.069066161 -0.063330203 -0.11429406 -0.029574218 -348.01299 0 700000 -348.01299 -348.01299 -0.037428329 -0.062245106 -0.061667639 0.011627758 -348.01299 0 700100 -348.01299 -348.01299 -0.0060899281 0.00086325917 0.0017554707 -0.020888514 -348.01299 0 700200 -348.01299 -348.01299 -0.022006902 -0.014630235 -0.01364699 -0.037743481 -348.01299 0 700300 -348.01299 -348.01299 -0.011589341 0.019331402 -0.0041923962 -0.049907029 -348.01299 0 700400 -348.01299 -348.01299 0.00066834846 0.00059653057 0.00052364743 0.00088486738 -348.01299 0 700440 -348.01299 -348.01299 8.3793344e-09 9.6756421e-07 4.8457813e-07 -1.4270043e-06 -348.01299 0 Loop time of 34.2697 on 1 procs for 1050 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.010489203 -348.012987292 -348.012987292 Force two-norm initial, final = 0.825528 2.2257e-09 Force max component initial, final = 0.776959 1.74634e-09 Final line search alpha, max atom move = 1 1.74634e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.356 | 31.356 | 31.356 | 0.0 | 91.50 Neigh | 0.80445 | 0.80445 | 0.80445 | 0.0 | 2.35 Comm | 0.56216 | 0.56216 | 0.56216 | 0.0 | 1.64 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.023156 | 0.023156 | 0.023156 | 0.0 | 0.07 Other | | 1.523 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 700440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700440 -347.88956 -347.88956 202.60903 -208.1447 -41.725233 857.69701 -347.88956 0 700500 -347.89385 -347.89385 -98.367369 -183.69805 -36.749846 -74.654216 -347.89385 0 700600 -347.89397 -347.89397 -1.5017297 -0.88317973 -3.2095973 -0.4124121 -347.89397 0 700700 -347.89397 -347.89397 1.3240444 -2.3391661 2.3344015 3.9768978 -347.89397 0 700800 -347.89397 -347.89397 0.045317654 0.093168955 0.37752031 -0.3347363 -347.89397 0 700900 -347.89397 -347.89397 0.25694507 0.79223531 0.39705636 -0.41845645 -347.89397 0 701000 -347.89397 -347.89397 -0.23091217 -0.29435783 -0.37767711 -0.020701556 -347.89397 0 701100 -347.89397 -347.89397 -0.12416903 -0.12822535 0.022070395 -0.26635215 -347.89397 0 701200 -347.89397 -347.89397 -0.14064295 0.019082822 -0.15110236 -0.28990932 -347.89397 0 701300 -347.89397 -347.89397 0.16380346 0.24615714 0.20601376 0.039239486 -347.89397 0 701400 -347.89397 -347.89397 0.056673219 0.084912428 0.08408711 0.0010201198 -347.89397 0 701433 -347.89397 -347.89397 0.026749494 0.039466125 0.051398334 -0.010615976 -347.89397 0 Loop time of 32.9071 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.889558843 -347.893969518 -347.893969518 Force two-norm initial, final = 1.12425 8.63747e-05 Force max component initial, final = 1.04993 6.29302e-05 Final line search alpha, max atom move = 1 6.29302e-05 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.919 | 29.919 | 29.919 | 0.0 | 90.92 Neigh | 0.86241 | 0.86241 | 0.86241 | 0.0 | 2.62 Comm | 0.49643 | 0.49643 | 0.49643 | 0.0 | 1.51 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.018882 | 0.018882 | 0.018882 | 0.0 | 0.06 Other | | 1.61 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 701433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701433 -347.75058 -347.75058 236.87871 -286.90487 -11.132336 1008.6733 -347.75058 0 701500 -347.75634 -347.75634 13.448276 1.3390953 22.258763 16.74697 -347.75634 0 701600 -347.7565 -347.7565 -0.055983214 0.016938742 0.22066483 -0.40555321 -347.7565 0 701700 -347.7565 -347.7565 0.49062236 -0.17390753 -0.33587702 1.9816516 -347.7565 0 701800 -347.7565 -347.7565 0.36765207 0.39686216 -0.27340563 0.97949967 -347.7565 0 701900 -347.7565 -347.7565 0.32965832 0.30485049 0.24329946 0.44082501 -347.7565 0 702000 -347.7565 -347.7565 0.13224198 0.37380181 0.28655372 -0.2636296 -347.7565 0 702100 -347.7565 -347.7565 0.20698225 0.15327942 0.13569572 0.3319716 -347.7565 0 702200 -347.7565 -347.7565 -0.064367542 -0.17415431 -0.113894 0.094945679 -347.7565 0 702300 -347.7565 -347.7565 -0.069653627 -0.10940267 -0.10252092 0.0029627115 -347.7565 0 702400 -347.7565 -347.7565 -0.079361317 -0.13596316 -0.14443733 0.042316538 -347.7565 0 702500 -347.7565 -347.7565 -0.020937607 0.034864277 -0.018260579 -0.079416519 -347.7565 0 702595 -347.7565 -347.7565 -0.00078779298 -0.0016294385 -0.0073938931 0.0066599527 -347.7565 0 Loop time of 38.2822 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.750581367 -347.756496433 -347.756496433 Force two-norm initial, final = 1.33299 1.24236e-05 Force max component initial, final = 1.23501 9.05483e-06 Final line search alpha, max atom move = 1 9.05483e-06 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.494 | 35.494 | 35.494 | 0.0 | 92.72 Neigh | 0.55471 | 0.55471 | 0.55471 | 0.0 | 1.45 Comm | 0.78891 | 0.78891 | 0.78891 | 0.0 | 2.06 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.023432 | 0.023432 | 0.023432 | 0.0 | 0.06 Other | | 1.421 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 702595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702595 -347.60466 -347.60466 254.08221 -337.4602 12.949857 1086.757 -347.60466 0 702600 -347.60909 -347.60909 -91.795291 31.668939 -221.43198 -85.622834 -347.60909 0 702700 -347.61124 -347.61124 -1.570775 -7.5269071 11.120518 -8.3059358 -347.61124 0 702800 -347.61131 -347.61131 -5.0513153 -2.8532517 -4.1938046 -8.1068896 -347.61131 0 702900 -347.61132 -347.61132 -3.5429442 -1.9001041 -3.482215 -5.2465135 -347.61132 0 703000 -347.61132 -347.61132 -0.11633858 -0.38556016 0.0011446968 0.035399732 -347.61132 0 703100 -347.61132 -347.61132 -0.006299591 0.001110733 -0.0031935747 -0.016815931 -347.61132 0 703200 -347.61132 -347.61132 0.0032058233 0.010365338 0.0086768065 -0.0094246749 -347.61132 0 703300 -347.61132 -347.61132 2.2059997e-06 -0.0017323329 0.0016747888 6.416207e-05 -347.61132 0 703333 -347.61132 -347.61132 -6.3876434e-05 -8.0659073e-05 -9.4727113e-05 -1.6243117e-05 -347.61132 0 Loop time of 24.8729 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.60466297 -347.611315884 -347.611315884 Force two-norm initial, final = 1.44489 9.59131e-07 Force max component initial, final = 1.33097 2.01299e-07 Final line search alpha, max atom move = 1 2.01299e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 90.13 Neigh | 0.8899 | 0.8899 | 0.8899 | 0.0 | 3.58 Comm | 0.48047 | 0.48047 | 0.48047 | 0.0 | 1.93 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0019538 | 0.0019538 | 0.0019538 | 0.0 | 0.01 Other | | 1.082 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 703333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703333 -347.55178 -347.55178 100.68276 3.0825656 -132.70403 431.66975 -347.55178 0 703400 -347.55283 -347.55283 2.1248679 2.9135158 3.2869847 0.17410322 -347.55283 0 703500 -347.55284 -347.55284 -0.30773863 0.14175533 -0.53092451 -0.5340467 -347.55284 0 703600 -347.55284 -347.55284 0.32146286 1.0594094 0.02752504 -0.12254582 -347.55284 0 703700 -347.55284 -347.55284 0.45704012 0.33105504 0.66649171 0.3735736 -347.55284 0 703800 -347.55284 -347.55284 -0.086456012 -0.07307102 -0.081070692 -0.10522632 -347.55284 0 703900 -347.55284 -347.55284 1.2475845e-05 0.00030271435 -0.00023814015 -2.7146659e-05 -347.55284 0 704000 -347.55284 -347.55284 4.1598869e-06 8.3664518e-05 -7.2505928e-05 1.3210702e-06 -347.55284 0 704100 -347.55284 -347.55284 -5.316615e-08 6.4724105e-08 -6.9538569e-08 -1.5468399e-07 -347.55284 0 704200 -347.55284 -347.55284 2.3525026e-09 4.0283144e-09 -3.5524401e-10 3.3844374e-09 -347.55284 0 704253 -347.55284 -347.55284 1.9257091e-08 4.0483403e-09 1.546008e-08 3.8262854e-08 -347.55284 0 Loop time of 30.3461 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.551784537 -347.552842908 -347.552842908 Force two-norm initial, final = 0.573258 5.32427e-11 Force max component initial, final = 0.528824 4.68718e-11 Final line search alpha, max atom move = 1 4.68718e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.009 | 28.009 | 28.009 | 0.0 | 92.30 Neigh | 0.51278 | 0.51278 | 0.51278 | 0.0 | 1.69 Comm | 0.45905 | 0.45905 | 0.45905 | 0.0 | 1.51 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 0.01 Other | | 1.362 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 53 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 : 704253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704253 -347.39659 -347.39659 264.63618 -348.60906 1.0344241 1141.4832 -347.39659 0 704300 -347.40345 -347.40345 -18.328224 -4.779234 -37.193245 -13.012193 -347.40345 0 704400 -347.40367 -347.40367 1.6349523 1.4248762 2.2657337 1.214247 -347.40367 0 704500 -347.40367 -347.40367 0.69554721 0.98648254 -0.80249046 1.9026496 -347.40367 0 704600 -347.40367 -347.40367 -0.05644412 -0.11000921 -0.20447314 0.14514999 -347.40367 0 704700 -347.40367 -347.40367 0.0040191054 0.081930189 0.039085221 -0.10895809 -347.40367 0 704800 -347.40367 -347.40367 -0.022984817 0.0043613648 -0.059717097 -0.01359872 -347.40367 0 704900 -347.40367 -347.40367 -0.0063823767 -0.025243776 -0.006761968 0.012858613 -347.40367 0 705000 -347.40367 -347.40367 -0.0126517 -0.018573452 -0.022291095 0.0029094472 -347.40367 0 705100 -347.40367 -347.40367 -0.00026195042 -0.00041416176 -0.0012453398 0.00087365033 -347.40367 0 705128 -347.40367 -347.40367 -7.6904722e-05 0.00037542005 0.00014651931 -0.00075265353 -347.40367 0 Loop time of 29.1658 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.396589956 -347.403668213 -347.403668213 Force two-norm initial, final = 1.51477 2.1878e-06 Force max component initial, final = 1.39856 9.22032e-07 Final line search alpha, max atom move = 1 9.22032e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.875 | 26.875 | 26.875 | 0.0 | 92.14 Neigh | 0.68333 | 0.68333 | 0.68333 | 0.0 | 2.34 Comm | 0.51072 | 0.51072 | 0.51072 | 0.0 | 1.75 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0022986 | 0.0022986 | 0.0022986 | 0.0 | 0.01 Other | | 1.094 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 705128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705128 -347.25936 -347.25936 246.47364 -342.42516 12.173742 1069.6723 -347.25936 0 705200 -347.26537 -347.26537 -27.599309 -86.875631 17.833919 -13.756216 -347.26537 0 705300 -347.26546 -347.26546 -0.25583667 -0.12959747 -0.59537767 -0.042534852 -347.26546 0 705400 -347.26546 -347.26546 0.54961979 0.37323786 -0.13761016 1.4132317 -347.26546 0 705500 -347.26546 -347.26546 0.049401005 0.087841484 -0.46573251 0.52609405 -347.26546 0 705600 -347.26546 -347.26546 0.027146535 0.027325953 0.020503422 0.03361023 -347.26546 0 705700 -347.26546 -347.26546 0.0050228641 0.019403208 -0.0076885643 0.0033539488 -347.26546 0 705800 -347.26546 -347.26546 -0.006384234 -0.013477503 -0.0010787872 -0.0045964113 -347.26546 0 705821 -347.26546 -347.26546 -0.0049862821 -0.00087626 -0.0071435156 -0.0069390707 -347.26546 0 Loop time of 23.3011 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.259355155 -347.265462669 -347.265462669 Force two-norm initial, final = 1.42469 1.25248e-05 Force max component initial, final = 1.31099 8.75695e-06 Final line search alpha, max atom move = 1 8.75695e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.077 | 21.077 | 21.077 | 0.0 | 90.46 Neigh | 0.81707 | 0.81707 | 0.81707 | 0.0 | 3.51 Comm | 0.39891 | 0.39891 | 0.39891 | 0.0 | 1.71 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0019176 | 0.0019176 | 0.0019176 | 0.0 | 0.01 Other | | 1.005 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 705821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705821 -347.13858 -347.13858 219.315 -313.48356 17.011355 954.4172 -347.13858 0 705900 -347.14327 -347.14327 -21.260458 -37.053564 -19.344272 -7.383538 -347.14327 0 706000 -347.14336 -347.14336 -7.9029456 -4.2986719 -10.961772 -8.4483929 -347.14336 0 706100 -347.14337 -347.14337 -5.0978708 -6.4934828 -7.9479159 -0.85221365 -347.14337 0 706200 -347.14337 -347.14337 0.087325269 0.34387862 -0.39308128 0.31117847 -347.14337 0 706300 -347.14337 -347.14337 -0.28493795 -0.12240529 -0.39197966 -0.3404289 -347.14337 0 706400 -347.14337 -347.14337 -0.23955539 -0.31132309 -0.22906955 -0.17827353 -347.14337 0 706500 -347.14337 -347.14337 -0.12276422 -0.21922143 -0.32656979 0.17749854 -347.14337 0 706600 -347.14337 -347.14337 0.041063957 0.10413816 0.027630796 -0.0085770841 -347.14337 0 706700 -347.14337 -347.14337 6.4977731e-05 0.0049560398 0.044297501 -0.049058608 -347.14337 0 706800 -347.14337 -347.14337 0.00066581478 0.0025859012 -0.0086784239 0.0080899671 -347.14337 0 706900 -347.14337 -347.14337 -2.0624422e-05 0.00058777031 -0.00053008237 -0.0001195612 -347.14337 0 707000 -347.14337 -347.14337 6.5224416e-09 5.6507541e-07 -1.4886378e-06 9.4312975e-07 -347.14337 0 707100 -347.14337 -347.14337 9.6280784e-10 6.3202446e-09 5.7445328e-09 -9.1763539e-09 -347.14337 0 707104 -347.14337 -347.14337 4.119207e-09 -4.0820614e-09 -4.2701103e-09 2.0709793e-08 -347.14337 0 Loop time of 43.5063 on 1 procs for 1283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.138575014 -347.143368736 -347.143368736 Force two-norm initial, final = 1.27378 3.88051e-11 Force max component initial, final = 1.17008 2.53871e-11 Final line search alpha, max atom move = 1 2.53871e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.244 | 39.244 | 39.244 | 0.0 | 90.20 Neigh | 1.7295 | 1.7295 | 1.7295 | 0.0 | 3.98 Comm | 0.72832 | 0.72832 | 0.72832 | 0.0 | 1.67 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.019322 | 0.019322 | 0.019322 | 0.0 | 0.04 Other | | 1.785 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 190 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 : 707104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707104 -347.03757 -347.03757 183.73556 -271.7541 17.51728 805.4435 -347.03757 0 707200 -347.04093 -347.04093 4.9922268 6.4237855 -2.3463496 10.899245 -347.04093 0 707300 -347.04095 -347.04095 1.2131764 -1.5336107 3.295674 1.8774659 -347.04095 0 707400 -347.04096 -347.04096 0.80928316 2.6909996 0.37966592 -0.642816 -347.04096 0 707500 -347.04096 -347.04096 -0.23603458 0.43559982 -0.68905749 -0.45464606 -347.04096 0 707600 -347.04096 -347.04096 0.21954218 0.042061852 0.22249366 0.39407105 -347.04096 0 707700 -347.04096 -347.04096 0.21688198 0.15082517 -0.077165794 0.57698656 -347.04096 0 707800 -347.04096 -347.04096 -0.13967501 -0.27544918 -0.2244449 0.080869067 -347.04096 0 707900 -347.04096 -347.04096 0.058615868 -0.060108155 0.077070071 0.15888569 -347.04096 0 708000 -347.04096 -347.04096 -0.0003006828 0.0053957525 -0.040243178 0.033945377 -347.04096 0 708081 -347.04096 -347.04096 0.0046167644 0.005433152 0.004362682 0.0040544593 -347.04096 0 Loop time of 33.018 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.037569628 -347.040958602 -347.040958602 Force two-norm initial, final = 1.07749 9.93936e-06 Force max component initial, final = 0.987715 6.66515e-06 Final line search alpha, max atom move = 1 6.66515e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.868 | 29.868 | 29.868 | 0.0 | 90.46 Neigh | 1.2127 | 1.2127 | 1.2127 | 0.0 | 3.67 Comm | 0.57468 | 0.57468 | 0.57468 | 0.0 | 1.74 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0021527 | 0.0021527 | 0.0021527 | 0.0 | 0.01 Other | | 1.36 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 708081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708081 -346.95854 -346.95854 144.27455 -216.23282 16.063767 632.9927 -346.95854 0 708100 -346.96036 -346.96036 -2.6994238 3.1739549 -3.7525274 -7.519699 -346.96036 0 708200 -346.96062 -346.96062 -4.6028359 -18.569688 -1.4091626 6.170343 -346.96062 0 708300 -346.96063 -346.96063 -1.1211599 -1.729775 -1.7862802 0.15257534 -346.96063 0 708400 -346.96063 -346.96063 0.07805454 0.77692938 -1.0950623 0.55229653 -346.96063 0 708500 -346.96063 -346.96063 -0.045509058 -0.091075255 -0.035299011 -0.010152907 -346.96063 0 708600 -346.96063 -346.96063 -0.030281963 -0.044055334 -0.019360172 -0.027430385 -346.96063 0 708700 -346.96063 -346.96063 -0.016159687 -0.024858818 -0.02208315 -0.0015370928 -346.96063 0 708800 -346.96063 -346.96063 -0.021614036 -0.040608241 -0.045045341 0.020811473 -346.96063 0 708840 -346.96063 -346.96063 -0.00045260688 -0.0017937368 -0.00075711058 0.0011930267 -346.96063 0 Loop time of 25.4333 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.958535733 -346.960629099 -346.960629099 Force two-norm initial, final = 0.847878 3.68708e-06 Force max component initial, final = 0.776421 2.20082e-06 Final line search alpha, max atom move = 1 2.20082e-06 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.003 | 23.003 | 23.003 | 0.0 | 90.44 Neigh | 0.99314 | 0.99314 | 0.99314 | 0.0 | 3.90 Comm | 0.3423 | 0.3423 | 0.3423 | 0.0 | 1.35 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.021964 | 0.021964 | 0.021964 | 0.0 | 0.09 Other | | 1.072 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 708840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708840 -346.90282 -346.90282 103.65352 -151.37455 12.771819 449.56328 -346.90282 0 708900 -346.90385 -346.90385 -4.3788983 -6.455929 -13.105518 6.4247522 -346.90385 0 709000 -346.90387 -346.90387 4.6801525 -1.6234954 10.964552 4.6994008 -346.90387 0 709100 -346.90387 -346.90387 -0.23555903 0.64531238 -1.0150588 -0.33693068 -346.90387 0 709200 -346.90387 -346.90387 -0.068120782 0.032678044 -0.12251346 -0.11452693 -346.90387 0 709300 -346.90387 -346.90387 0.035520146 0.022271015 0.072830792 0.011458631 -346.90387 0 709400 -346.90387 -346.90387 0.021265045 0.02223039 0.035364891 0.0061998556 -346.90387 0 709481 -346.90387 -346.90387 -0.032756157 -0.036204017 -0.042497956 -0.019566499 -346.90387 0 Loop time of 21.16 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.902815613 -346.90387313 -346.90387313 Force two-norm initial, final = 0.601301 7.74427e-05 Force max component initial, final = 0.551533 5.21425e-05 Final line search alpha, max atom move = 1 5.21425e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.753 | 19.753 | 19.753 | 0.0 | 93.35 Neigh | 0.3939 | 0.3939 | 0.3939 | 0.0 | 1.86 Comm | 0.27077 | 0.27077 | 0.27077 | 0.0 | 1.28 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.01 Other | | 0.7411 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 709481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709481 -346.87125 -346.87125 57.713641 -88.294177 7.7600159 253.67509 -346.87125 0 709500 -346.87155 -346.87155 3.5372369 3.8902114 2.7894386 3.9320606 -346.87155 0 709600 -346.8716 -346.8716 -2.2695817 -3.3172334 -0.30090019 -3.1906114 -346.8716 0 709700 -346.8716 -346.8716 0.99894446 1.5973243 0.45725109 0.94225793 -346.8716 0 709800 -346.8716 -346.8716 0.9446571 0.65358573 1.4523032 0.72808237 -346.8716 0 709891 -346.8716 -346.8716 -0.079482205 -0.079446317 -0.092360809 -0.06663949 -346.8716 0 Loop time of 13.7577 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.871247329 -346.871598567 -346.871598567 Force two-norm initial, final = 0.340853 0.000178057 Force max component initial, final = 0.311256 0.000113332 Final line search alpha, max atom move = 1 0.000113332 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 89.08 Neigh | 0.48882 | 0.48882 | 0.48882 | 0.0 | 3.55 Comm | 0.30955 | 0.30955 | 0.30955 | 0.0 | 2.25 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.017234 | 0.017234 | 0.017234 | 0.0 | 0.13 Other | | 0.6866 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 709891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709891 -346.8642 -346.8642 13.607883 -19.858779 2.2708646 58.411563 -346.8642 0 709900 -346.86422 -346.86422 -2.3745489 0.44245735 -12.350726 4.7846224 -346.86422 0 710000 -346.86423 -346.86423 -0.82343144 1.068696 0.40359589 -3.9425863 -346.86423 0 710100 -346.86423 -346.86423 -0.85328545 0.12518835 -1.1423827 -1.542662 -346.86423 0 710200 -346.86423 -346.86423 -0.55482523 0.09522577 -0.29976426 -1.4599372 -346.86423 0 710300 -346.86423 -346.86423 0.010085866 0.0090503373 -0.0098112782 0.031018538 -346.86423 0 710400 -346.86423 -346.86423 0.11706101 0.11687068 0.11349725 0.12081509 -346.86423 0 710500 -346.86423 -346.86423 -0.0050643954 0.012455328 0.0056207853 -0.033269299 -346.86423 0 710600 -346.86423 -346.86423 0.0011966816 0.024752909 0.053417437 -0.074580301 -346.86423 0 710700 -346.86423 -346.86423 0.0035024165 0.0063480773 -0.00018780523 0.0043469775 -346.86423 0 710800 -346.86423 -346.86423 0.0040966345 0.0025446806 0.002818588 0.0069266349 -346.86423 0 710900 -346.86423 -346.86423 0.0064667543 0.0036610062 0.0093506032 0.0063886534 -346.86423 0 711000 -346.86423 -346.86423 3.311147e-06 -0.00014754612 -7.2389922e-05 0.00022986948 -346.86423 0 711053 -346.86423 -346.86423 -3.2458001e-07 1.058953e-05 -1.0606697e-05 -9.5657359e-07 -346.86423 0 Loop time of 37.512 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.864195605 -346.864229519 -346.864229519 Force two-norm initial, final = 0.0803169 2.16524e-08 Force max component initial, final = 0.0716758 1.30155e-08 Final line search alpha, max atom move = 1 1.30155e-08 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.538 | 35.538 | 35.538 | 0.0 | 94.74 Neigh | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.07 Comm | 0.51046 | 0.51046 | 0.51046 | 0.0 | 1.36 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.06 Other | | 1.414 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 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 : 711053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711053 -346.88174 -346.88174 -32.047132 46.551567 -4.8687479 -137.82422 -346.88174 0 711100 -346.88185 -346.88185 12.02243 6.3223311 20.362853 9.3821063 -346.88185 0 711200 -346.88186 -346.88186 0.090970815 0.21645012 0.14411168 -0.087649355 -346.88186 0 711300 -346.88186 -346.88186 -0.21784254 -0.74820375 0.59923897 -0.50456282 -346.88186 0 711400 -346.88186 -346.88186 -0.033180535 -0.41521648 0.48066814 -0.16499326 -346.88186 0 711500 -346.88186 -346.88186 -0.42022776 -0.35463666 -0.69798001 -0.20806663 -346.88186 0 711600 -346.88186 -346.88186 -0.00090261111 -0.034934312 -0.017133876 0.049360355 -346.88186 0 711700 -346.88186 -346.88186 -0.0023604264 -0.011216771 -0.0039815235 0.0081170148 -346.88186 0 711800 -346.88186 -346.88186 -0.0013037527 -0.00064703805 -6.8895986e-05 -0.0031953239 -346.88186 0 711900 -346.88186 -346.88186 -4.2451199e-08 5.2022445e-08 -9.3896902e-08 -8.547914e-08 -346.88186 0 711935 -346.88186 -346.88186 1.0908476e-06 1.6861996e-06 6.2751777e-07 9.5882549e-07 -346.88186 0 Loop time of 28.9586 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.881741507 -346.881856543 -346.881856543 Force two-norm initial, final = 0.185131 2.65616e-09 Force max component initial, final = 0.169125 2.06901e-09 Final line search alpha, max atom move = 1 2.06901e-09 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.993 | 26.993 | 26.993 | 0.0 | 93.21 Neigh | 0.33819 | 0.33819 | 0.33819 | 0.0 | 1.17 Comm | 0.29471 | 0.29471 | 0.29471 | 0.0 | 1.02 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.33 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 711935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711935 -346.92364 -346.92364 -74.721982 111.62299 -9.7209579 -326.06798 -346.92364 0 712000 -346.92421 -346.92421 5.4830595 6.7404476 8.9527386 0.75599239 -346.92421 0 712100 -346.92422 -346.92422 -2.992521 -3.0137922 -1.504427 -4.4593437 -346.92422 0 712200 -346.92422 -346.92422 -1.3635312 -1.5261173 -0.076057822 -2.4884184 -346.92422 0 712300 -346.92422 -346.92422 -0.063120353 0.041842298 -0.64299655 0.41179319 -346.92422 0 712400 -346.92422 -346.92422 0.087279827 0.093627783 -0.028557648 0.19676935 -346.92422 0 712500 -346.92422 -346.92422 0.010572071 -0.044088181 -0.0031880964 0.078992491 -346.92422 0 712600 -346.92422 -346.92422 0.010794106 0.0016038254 0.012673495 0.018104998 -346.92422 0 712700 -346.92422 -346.92422 -2.5901015e-06 -1.8257309e-05 1.5897708e-05 -5.4107035e-06 -346.92422 0 712800 -346.92422 -346.92422 3.7336829e-07 4.1592279e-07 3.0466961e-07 3.9951245e-07 -346.92422 0 712848 -346.92422 -346.92422 7.420978e-08 1.5942896e-07 -7.1790297e-08 1.3499068e-07 -346.92422 0 Loop time of 29.9731 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.923635977 -346.92421859 -346.92421859 Force two-norm initial, final = 0.436977 2.73275e-10 Force max component initial, final = 0.400102 1.95597e-10 Final line search alpha, max atom move = 1 1.95597e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.008 | 28.008 | 28.008 | 0.0 | 93.44 Neigh | 0.37682 | 0.37682 | 0.37682 | 0.0 | 1.26 Comm | 0.41975 | 0.41975 | 0.41975 | 0.0 | 1.40 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0020282 | 0.0020282 | 0.0020282 | 0.0 | 0.01 Other | | 1.166 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 712848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712848 -346.98931 -346.98931 -115.93294 172.16611 -14.000788 -505.96413 -346.98931 0 712900 -346.99064 -346.99064 13.358581 4.1570037 24.623205 11.295533 -346.99064 0 713000 -346.99071 -346.99071 -2.2975971 -2.2774412 -1.9674809 -2.6478693 -346.99071 0 713100 -346.99072 -346.99072 0.087363923 1.0376882 1.0190417 -1.7946381 -346.99072 0 713200 -346.99072 -346.99072 0.057726087 0.61619276 -1.9848165 1.541802 -346.99072 0 713300 -346.99072 -346.99072 0.098010315 0.44973559 -0.15251011 -0.0031945355 -346.99072 0 713400 -346.99072 -346.99072 -0.0089804171 -0.01627547 -0.005722866 -0.0049429157 -346.99072 0 713500 -346.99072 -346.99072 0.011676819 0.015778752 0.0035177147 0.015733992 -346.99072 0 713600 -346.99072 -346.99072 1.3692827e-05 -0.00037781656 0.00041143576 7.4592724e-06 -346.99072 0 713700 -346.99072 -346.99072 -2.2883815e-09 -2.2715801e-07 -1.0687164e-07 3.2716451e-07 -346.99072 0 713780 -346.99072 -346.99072 -1.1629588e-09 -1.3151258e-10 -3.366168e-09 8.8040895e-12 -346.99072 0 Loop time of 31.3018 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.989313823 -346.990715995 -346.990715995 Force two-norm initial, final = 0.677344 6.81591e-12 Force max component initial, final = 0.62078 4.12957e-12 Final line search alpha, max atom move = 1 4.12957e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.598 | 28.598 | 28.598 | 0.0 | 91.36 Neigh | 0.86819 | 0.86819 | 0.86819 | 0.0 | 2.77 Comm | 0.50966 | 0.50966 | 0.50966 | 0.0 | 1.63 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.018303 | 0.018303 | 0.018303 | 0.0 | 0.06 Other | | 1.307 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 713780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713780 -347.07775 -347.07775 -152.68064 227.6806 -15.728017 -669.99451 -347.07775 0 713800 -347.07994 -347.07994 -23.611251 94.241602 -178.36132 13.285969 -347.07994 0 713900 -347.08024 -347.08024 -5.9263963 -12.187999 -3.6262095 -1.9649807 -347.08024 0 714000 -347.08024 -347.08024 1.1272827 1.3603948 1.5764898 0.44496331 -347.08024 0 714100 -347.08024 -347.08024 -0.23898708 -0.47970997 0.00071848299 -0.23796977 -347.08024 0 714200 -347.08024 -347.08024 0.037581805 -0.022159455 0.10204688 0.032857991 -347.08024 0 714300 -347.08024 -347.08024 -0.12965361 -0.20201704 -0.072197601 -0.11474618 -347.08024 0 714400 -347.08024 -347.08024 0.00072419328 -0.028854775 0.035171916 -0.0041445614 -347.08024 0 714437 -347.08024 -347.08024 -0.00046118174 -0.00045942895 -0.00041641528 -0.00050770098 -347.08024 0 Loop time of 22.018 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.077746229 -347.080243329 -347.080243329 Force two-norm initial, final = 0.896842 1.10137e-06 Force max component initial, final = 0.821903 6.22849e-07 Final line search alpha, max atom move = 1 6.22849e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 90.07 Neigh | 0.74742 | 0.74742 | 0.74742 | 0.0 | 3.39 Comm | 0.34525 | 0.34525 | 0.34525 | 0.0 | 1.57 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.10 Other | | 1.072 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 714437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714437 -347.18719 -347.18719 -186.47533 271.87105 -15.563692 -815.73335 -347.18719 0 714500 -347.19087 -347.19087 1.0586903 -44.820936 99.995794 -51.998787 -347.19087 0 714600 -347.19096 -347.19096 0.24397913 0.20996947 0.43638469 0.085583233 -347.19096 0 714700 -347.19097 -347.19097 -0.31251162 0.25478611 -0.16516604 -1.0271549 -347.19097 0 714800 -347.19097 -347.19097 -0.010885072 -0.41611369 0.40781651 -0.024358033 -347.19097 0 714900 -347.19097 -347.19097 0.13456783 0.29601371 0.1924094 -0.084719632 -347.19097 0 715000 -347.19097 -347.19097 0.022591525 -0.056445918 0.14075266 -0.016532167 -347.19097 0 715100 -347.19097 -347.19097 -0.066010035 -0.12331466 -0.094534131 0.019818683 -347.19097 0 715200 -347.19097 -347.19097 -0.0091884141 -0.013776478 -0.016631737 0.0028429737 -347.19097 0 715300 -347.19097 -347.19097 -0.002024684 -0.001562923 -0.0012407483 -0.0032703808 -347.19097 0 715356 -347.19097 -347.19097 -0.0022293754 -0.00053107857 -0.0016327545 -0.0045242931 -347.19097 0 Loop time of 30.4164 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.187190735 -347.190967137 -347.190967137 Force two-norm initial, final = 1.08997 1.02128e-05 Force max component initial, final = 1.00048 5.54938e-06 Final line search alpha, max atom move = 1 5.54938e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.904 | 27.904 | 27.904 | 0.0 | 91.74 Neigh | 0.87498 | 0.87498 | 0.87498 | 0.0 | 2.88 Comm | 0.40824 | 0.40824 | 0.40824 | 0.0 | 1.34 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.018295 | 0.018295 | 0.018295 | 0.0 | 0.06 Other | | 1.211 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 : 715356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715356 -347.31502 -347.31502 -214.90636 303.82621 -13.281163 -935.26414 -347.31502 0 715400 -347.31982 -347.31982 -127.59528 -224.12896 -60.076352 -98.58053 -347.31982 0 715500 -347.32008 -347.32008 6.3614783 13.248182 -0.71739848 6.5536516 -347.32008 0 715600 -347.32009 -347.32009 -0.55552258 -2.0223015 -1.1096999 1.4654337 -347.32009 0 715700 -347.32009 -347.32009 0.23510944 -1.1769902 1.5209178 0.36140077 -347.32009 0 715800 -347.32009 -347.32009 -0.14295116 -0.45764095 0.087953364 -0.059165886 -347.32009 0 715900 -347.32009 -347.32009 0.094459648 0.4310379 -0.021262741 -0.12639622 -347.32009 0 716000 -347.32009 -347.32009 0.00061822942 0.021387032 -0.023139207 0.0036068628 -347.32009 0 716100 -347.32009 -347.32009 0.027518556 0.0027013566 0.048574647 0.031279666 -347.32009 0 716141 -347.32009 -347.32009 0.00030817375 0.002966464 0.0013936665 -0.0034356093 -347.32009 0 Loop time of 26.1257 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.315017869 -347.320088009 -347.320088009 Force two-norm initial, final = 1.24693 9.17848e-06 Force max component initial, final = 1.14679 4.21307e-06 Final line search alpha, max atom move = 1 4.21307e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 90.67 Neigh | 0.69274 | 0.69274 | 0.69274 | 0.0 | 2.65 Comm | 0.56396 | 0.56396 | 0.56396 | 0.0 | 2.16 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.01 Other | | 1.179 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 716141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716141 -347.45725 -347.45725 -235.15808 320.41976 -5.6025198 -1020.2915 -347.45725 0 716200 -347.46332 -347.46332 -7.3621518 8.285664 -15.833768 -14.538351 -347.46332 0 716300 -347.46342 -347.46342 3.2746585 8.3889717 4.6432238 -3.20822 -347.46342 0 716400 -347.46343 -347.46343 -1.7885589 -0.32240495 -0.023931146 -5.0193406 -347.46343 0 716500 -347.46343 -347.46343 0.24162853 0.30420245 0.25036741 0.17031575 -347.46343 0 716600 -347.46343 -347.46343 -0.025810719 0.025119823 -0.028306457 -0.074245524 -347.46343 0 716700 -347.46343 -347.46343 0.059444834 0.074192795 0.067419177 0.036722529 -347.46343 0 716800 -347.46343 -347.46343 0.068763407 0.094971468 0.10172273 0.0095960247 -347.46343 0 716900 -347.46343 -347.46343 -0.042854131 -0.055730429 -0.04660549 -0.026226472 -347.46343 0 717000 -347.46343 -347.46343 -0.019505473 -0.02706536 -0.0079628834 -0.023488176 -347.46343 0 717056 -347.46343 -347.46343 -0.00041346064 0.00043693695 0.0020358011 -0.00371312 -347.46343 0 Loop time of 30.5509 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.457249081 -347.463428267 -347.463428267 Force two-norm initial, final = 1.35658 8.56396e-06 Force max component initial, final = 1.25069 4.55219e-06 Final line search alpha, max atom move = 1 4.55219e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.717 | 27.717 | 27.717 | 0.0 | 90.72 Neigh | 1.1406 | 1.1406 | 1.1406 | 0.0 | 3.73 Comm | 0.38563 | 0.38563 | 0.38563 | 0.0 | 1.26 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.022413 | 0.022413 | 0.022413 | 0.0 | 0.07 Other | | 1.285 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 717056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717056 -347.60827 -347.60827 -246.82625 316.21674 5.849771 -1062.5453 -347.60827 0 717100 -347.61461 -347.61461 -131.38698 -121.55261 -194.43141 -78.176926 -347.61461 0 717200 -347.61512 -347.61512 -3.9615543 -4.4109244 -0.94736573 -6.5263727 -347.61512 0 717300 -347.61513 -347.61513 -1.0906171 -2.8619258 -0.079238212 -0.3306872 -347.61513 0 717400 -347.61513 -347.61513 0.51183501 1.0041918 0.86448085 -0.33316765 -347.61513 0 717500 -347.61513 -347.61513 -1.1221487 -1.1384735 -1.6321431 -0.59582944 -347.61513 0 717600 -347.61513 -347.61513 -0.088400138 0.11655024 -0.10043723 -0.28131342 -347.61513 0 717700 -347.61513 -347.61513 -0.0020129775 -0.0015248582 6.8875698e-05 -0.0045829501 -347.61513 0 717800 -347.61513 -347.61513 -3.8901668e-05 6.1245759e-05 -4.0151924e-05 -0.00013779884 -347.61513 0 717900 -347.61513 -347.61513 -3.4172426e-08 -2.7251054e-08 -2.9422686e-08 -4.5843538e-08 -347.61513 0 718000 -347.61513 -347.61513 1.6152948e-09 2.8107757e-09 1.2243055e-09 8.1080307e-10 -347.61513 0 718100 -347.61513 -347.61513 -1.1843856e-09 -8.9516684e-10 -8.4758717e-10 -1.8104027e-09 -347.61513 0 718106 -347.61513 -347.61513 -1.4313857e-09 -3.0203795e-10 -3.9106566e-09 -8.1462428e-11 -347.61513 0 Loop time of 35.1472 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.60827348 -347.615133103 -347.615133103 Force two-norm initial, final = 1.40712 5.04866e-12 Force max component initial, final = 1.30209 4.79118e-12 Final line search alpha, max atom move = 1 4.79118e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.237 | 32.237 | 32.237 | 0.0 | 91.72 Neigh | 1.1221 | 1.1221 | 1.1221 | 0.0 | 3.19 Comm | 0.42361 | 0.42361 | 0.42361 | 0.0 | 1.21 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.022682 | 0.022682 | 0.022682 | 0.0 | 0.06 Other | | 1.342 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 135 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 : 718106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718106 -347.76055 -347.76055 -246.43225 288.45584 24.636985 -1052.3896 -347.76055 0 718200 -347.76731 -347.76731 -7.3491065 -29.294609 -24.404082 31.651372 -347.76731 0 718300 -347.76743 -347.76743 -1.0422417 -3.9709266 -0.67192276 1.5161243 -347.76743 0 718400 -347.76743 -347.76743 0.068521057 0.44891998 -0.2817586 0.038401794 -347.76743 0 718500 -347.76743 -347.76743 0.019358368 0.2017054 0.013452768 -0.15708306 -347.76743 0 718600 -347.76743 -347.76743 -0.35729856 0.021966193 -0.9909844 -0.10287746 -347.76743 0 718700 -347.76743 -347.76743 -0.18222085 -0.14476087 -0.13560866 -0.26629301 -347.76743 0 718800 -347.76743 -347.76743 0.072253918 -0.0081946384 0.048304569 0.17665182 -347.76743 0 718900 -347.76743 -347.76743 0.0050360248 0.0050287673 0.00056972093 0.0095095861 -347.76743 0 718997 -347.76743 -347.76743 -0.0061888877 -0.0065933664 -0.00067071368 -0.011302583 -347.76743 0 Loop time of 29.7924 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.760553519 -347.767427674 -347.767427674 Force two-norm initial, final = 1.38628 1.6359e-05 Force max component initial, final = 1.28924 1.38487e-05 Final line search alpha, max atom move = 1 1.38487e-05 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.07 | 27.07 | 27.07 | 0.0 | 90.86 Neigh | 0.87317 | 0.87317 | 0.87317 | 0.0 | 2.93 Comm | 0.58567 | 0.58567 | 0.58567 | 0.0 | 1.97 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 1.261 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718997 -347.90457 -347.90457 -231.25366 233.93011 50.030391 -977.72147 -347.90457 0 719000 -347.90658 -347.90658 104.50105 -1011.8001 323.88355 1001.4197 -347.90658 0 719100 -347.91054 -347.91054 13.437505 24.310156 -2.4191451 18.421505 -347.91054 0 719200 -347.91062 -347.91062 -0.041494627 0.50436446 -0.90365877 0.27481043 -347.91062 0 719300 -347.91062 -347.91062 -0.052329502 -1.3342931 1.6526865 -0.47538194 -347.91062 0 719400 -347.91062 -347.91062 0.11907837 0.1844654 0.17704914 -0.0042794356 -347.91062 0 719500 -347.91062 -347.91062 -0.37666293 -0.36731532 -0.23310108 -0.5295724 -347.91062 0 719600 -347.91062 -347.91062 -0.13347875 -0.3084908 -0.066960052 -0.024985386 -347.91062 0 719700 -347.91062 -347.91062 0.060435369 0.074287006 -0.012881982 0.11990108 -347.91062 0 719800 -347.91062 -347.91062 0.070689642 0.076767916 -0.018463066 0.15376408 -347.91062 0 719900 -347.91062 -347.91062 0.035096854 0.01520766 0.011015346 0.079067556 -347.91062 0 720000 -347.91062 -347.91062 0.026565413 -0.0068841648 -0.00013130233 0.086711706 -347.91062 0 720100 -347.91062 -347.91062 -0.0067259734 -0.00049837073 -0.020413237 0.00073368706 -347.91062 0 720200 -347.91062 -347.91062 -0.0017663373 -0.0014615636 -0.0014647805 -0.0023726679 -347.91062 0 720300 -347.91062 -347.91062 -2.6486321e-07 1.7681775e-08 -3.5376105e-07 -4.5851036e-07 -347.91062 0 720316 -347.91062 -347.91062 5.3876945e-07 6.9597203e-07 3.7385654e-07 5.4647978e-07 -347.91062 0 Loop time of 43.9826 on 1 procs for 1319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.904569113 -347.910623113 -347.910623113 Force two-norm initial, final = 1.27956 1.19615e-09 Force max component initial, final = 1.19741 8.51932e-10 Final line search alpha, max atom move = 1 8.51932e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.947 | 39.947 | 39.947 | 0.0 | 90.82 Neigh | 1.1999 | 1.1999 | 1.1999 | 0.0 | 2.73 Comm | 0.7853 | 0.7853 | 0.7853 | 0.0 | 1.79 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.00 Modify | 0.0028281 | 0.0028281 | 0.0028281 | 0.0 | 0.01 Other | | 2.047 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 720316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720316 -348.02936 -348.02936 -198.94761 152.88931 85.082773 -834.8149 -348.02936 0 720400 -348.03378 -348.03378 -15.340881 -17.189161 -3.103842 -25.729641 -348.03378 0 720500 -348.03385 -348.03385 -0.12989385 -0.3088541 0.058251732 -0.13907917 -348.03385 0 720600 -348.03385 -348.03385 -0.11400938 -0.66388787 -1.0723471 1.3942068 -348.03385 0 720700 -348.03385 -348.03385 -0.011231769 0.032558489 0.030097734 -0.096351531 -348.03385 0 720800 -348.03385 -348.03385 -0.085020214 -0.017132762 -0.25340444 0.015476564 -348.03385 0 720900 -348.03385 -348.03385 -0.069432472 -0.05868275 -0.11123926 -0.038375402 -348.03385 0 721000 -348.03385 -348.03385 -0.066923655 -0.074001058 -0.076987596 -0.04978231 -348.03385 0 721100 -348.03385 -348.03385 -0.021420377 -0.028870639 -0.02920274 -0.0061877519 -348.03385 0 721200 -348.03385 -348.03385 -0.020727743 -0.027086807 -0.029040478 -0.0060559428 -348.03385 0 721300 -348.03385 -348.03385 -0.011270967 -0.016326917 -0.01641635 -0.0010696341 -348.03385 0 721400 -348.03385 -348.03385 0.00086257417 0.001860271 -0.00024556727 0.00097301877 -348.03385 0 721500 -348.03385 -348.03385 0.0031757872 -0.002609981 -0.0019159163 0.014053259 -348.03385 0 721522 -348.03385 -348.03385 0.0075622686 0.0037860814 0.0094469418 0.0094537825 -348.03385 0 Loop time of 39.6031 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.029364265 -348.033852954 -348.033852954 Force two-norm initial, final = 1.08533 1.70581e-05 Force max component initial, final = 1.02211 1.15768e-05 Final line search alpha, max atom move = 1 1.15768e-05 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.797 | 36.797 | 36.797 | 0.0 | 92.91 Neigh | 0.69864 | 0.69864 | 0.69864 | 0.0 | 1.76 Comm | 0.46098 | 0.46098 | 0.46098 | 0.0 | 1.16 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 0.01 Other | | 1.643 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 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 : 721522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721522 -348.12407 -348.12407 -150.28778 48.920653 124.28674 -624.07072 -348.12407 0 721600 -348.12657 -348.12657 2.6940806 23.84162 1.743639 -17.503018 -348.12657 0 721700 -348.12662 -348.12662 0.81310144 0.50417137 1.116104 0.81902891 -348.12662 0 721800 -348.12662 -348.12662 0.89114832 2.1990125 -0.53621931 1.0106518 -348.12662 0 721900 -348.12662 -348.12662 -0.20646065 -0.2209762 0.0037594456 -0.40216518 -348.12662 0 722000 -348.12662 -348.12662 -0.11287697 0.1758923 -0.23967391 -0.27484931 -348.12662 0 722100 -348.12662 -348.12662 0.10564321 0.11317746 0.17573994 0.028012226 -348.12662 0 722200 -348.12662 -348.12662 0.073279909 0.10707315 0.10752872 0.005237854 -348.12662 0 722300 -348.12662 -348.12662 0.00091259334 0.0041055781 -0.00063607694 -0.00073172112 -348.12662 0 722400 -348.12662 -348.12662 1.0961633e-05 0.00013065564 3.5238727e-05 -0.00013300947 -348.12662 0 722500 -348.12662 -348.12662 1.4088758e-05 3.0317223e-05 9.3262489e-06 2.622803e-06 -348.12662 0 722574 -348.12662 -348.12662 8.728044e-08 -1.7810338e-07 4.6925951e-07 -2.9314811e-08 -348.12662 0 Loop time of 35.2365 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.124067473 -348.126621529 -348.126621529 Force two-norm initial, final = 0.812699 8.88435e-10 Force max component initial, final = 0.763914 5.74289e-10 Final line search alpha, max atom move = 1 5.74289e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.547 | 31.547 | 31.547 | 0.0 | 89.53 Neigh | 1.2416 | 1.2416 | 1.2416 | 0.0 | 3.52 Comm | 0.64579 | 0.64579 | 0.64579 | 0.0 | 1.83 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.05 Other | | 1.783 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722574 -348.18009 -348.18009 -87.374167 -67.836023 167.09402 -361.38049 -348.18009 0 722600 -348.18087 -348.18087 10.811725 55.635431 -0.54923392 -22.651022 -348.18087 0 722700 -348.18099 -348.18099 4.462312 0.89819821 -1.7139836 14.202721 -348.18099 0 722800 -348.181 -348.181 1.1200278 1.0083081 0.98688876 1.3648866 -348.181 0 722900 -348.181 -348.181 -1.0027891 -0.97778822 -0.77738432 -1.2531946 -348.181 0 723000 -348.181 -348.181 -0.57021893 0.031931713 -0.22881375 -1.5137747 -348.181 0 723100 -348.181 -348.181 -0.012578836 -0.033674969 -0.037687979 0.033626439 -348.181 0 723200 -348.181 -348.181 0.0058842699 0.0083596713 -0.0011891777 0.010482316 -348.181 0 723300 -348.181 -348.181 4.6115435e-05 -0.001038474 0.0011492986 2.7521744e-05 -348.181 0 723400 -348.181 -348.181 -1.4427128e-08 -2.5339582e-08 -9.9173977e-10 -1.6950062e-08 -348.181 0 723408 -348.181 -348.181 -7.8322666e-07 -9.9446738e-07 -7.9765685e-07 -5.5755573e-07 -348.181 0 Loop time of 27.9361 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.180093167 -348.180999247 -348.180999247 Force two-norm initial, final = 0.512111 1.70458e-09 Force max component initial, final = 0.442286 1.21702e-09 Final line search alpha, max atom move = 1 1.21702e-09 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.489 | 25.489 | 25.489 | 0.0 | 91.24 Neigh | 0.80883 | 0.80883 | 0.80883 | 0.0 | 2.90 Comm | 0.49227 | 0.49227 | 0.49227 | 0.0 | 1.76 Output | 0.0208 | 0.0208 | 0.0208 | 0.0 | 0.07 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.08 Other | | 1.103 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 723408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723408 -348.19362 -348.19362 -23.167724 -188.96779 204.7642 -85.299573 -348.19362 0 723500 -348.19374 -348.19374 -0.9263357 -0.91589567 2.2085243 -4.0716358 -348.19374 0 723600 -348.19374 -348.19374 -1.2502995 0.67665263 -0.88174478 -3.5458064 -348.19374 0 723700 -348.19374 -348.19374 0.46711562 0.55965675 0.50425603 0.33743408 -348.19374 0 723800 -348.19374 -348.19374 -0.084784677 -0.21197427 -0.21559354 0.17321378 -348.19374 0 723896 -348.19374 -348.19374 0.088171325 0.10718959 0.071505025 0.08581936 -348.19374 0 Loop time of 16.0566 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.193622311 -348.193741619 -348.193741619 Force two-norm initial, final = 0.359025 0.000190964 Force max component initial, final = 0.250583 0.000131189 Final line search alpha, max atom move = 1 0.000131189 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.769 | 14.769 | 14.769 | 0.0 | 91.98 Neigh | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.81 Comm | 0.26354 | 0.26354 | 0.26354 | 0.0 | 1.64 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.01 Other | | 0.8924 | | | 5.56 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: 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 = 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 : 723896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723896 -348.16676 -348.16676 44.108843 -293.89103 235.61501 190.60255 -348.16676 0 723900 -348.16696 -348.16696 151.85854 84.297643 48.447899 322.83008 -348.16696 0 724000 -348.16708 -348.16708 -2.6554053 -4.8326943 -3.2041235 0.070602092 -348.16708 0 724100 -348.16709 -348.16709 0.41406671 1.7894985 0.59359366 -1.140892 -348.16709 0 724200 -348.16709 -348.16709 -0.32511922 -0.030721589 -1.249665 0.30502896 -348.16709 0 724300 -348.16709 -348.16709 -0.25258898 -0.92745256 -0.14398871 0.31367435 -348.16709 0 724400 -348.16709 -348.16709 -0.21308286 -0.58642078 -0.26363299 0.21080518 -348.16709 0 724500 -348.16709 -348.16709 0.067305871 0.13433176 -0.061106217 0.12869207 -348.16709 0 724600 -348.16709 -348.16709 0.00058511907 -0.022391016 -0.0035526496 0.027699022 -348.16709 0 724700 -348.16709 -348.16709 0.00033045133 0.0011474898 -0.0011561232 0.00099998739 -348.16709 0 724800 -348.16709 -348.16709 1.2343272e-05 1.584699e-05 5.1674704e-05 -3.0491876e-05 -348.16709 0 724900 -348.16709 -348.16709 7.4395724e-07 -2.6056295e-06 2.7735191e-07 4.5601493e-06 -348.16709 0 725000 -348.16709 -348.16709 -4.747129e-07 -1.0450746e-06 -1.0680327e-06 6.8896855e-07 -348.16709 0 725100 -348.16709 -348.16709 -1.2180036e-08 -1.5786982e-08 -2.6835859e-08 6.0827325e-09 -348.16709 0 725137 -348.16709 -348.16709 2.4592507e-09 1.9983693e-09 5.5999806e-09 -2.2059782e-10 -348.16709 0 Loop time of 40.1291 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.166761041 -348.167087188 -348.167087188 Force two-norm initial, final = 0.521663 7.6934e-12 Force max component initial, final = 0.359645 6.85197e-12 Final line search alpha, max atom move = 1 6.85197e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.368 | 37.368 | 37.368 | 0.0 | 93.12 Neigh | 0.2733 | 0.2733 | 0.2733 | 0.0 | 0.68 Comm | 0.57635 | 0.57635 | 0.57635 | 0.0 | 1.44 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.023118 | 0.023118 | 0.023118 | 0.0 | 0.06 Other | | 1.887 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 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 : 725137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725137 -348.10698 -348.10698 95.066111 -377.75845 252.7056 410.25118 -348.10698 0 725200 -348.10814 -348.10814 0.38795717 2.9693864 6.9096105 -8.7151254 -348.10814 0 725300 -348.10816 -348.10816 -2.8017906 -2.5647926 -2.3576114 -3.4829678 -348.10816 0 725400 -348.10816 -348.10816 -0.35069359 -0.13497088 -0.32197473 -0.59513517 -348.10816 0 725500 -348.10816 -348.10816 -0.093260965 -0.080248942 -0.071187623 -0.12834633 -348.10816 0 725600 -348.10816 -348.10816 -0.02073365 0.0091117685 -0.019918007 -0.051394713 -348.10816 0 725700 -348.10816 -348.10816 0.041636664 0.0048691029 0.11638853 0.0036523614 -348.10816 0 725800 -348.10816 -348.10816 0.0082230706 -0.0094970611 0.012681765 0.021484508 -348.10816 0 725831 -348.10816 -348.10816 -2.0196676e-05 0.001602932 -0.0015069639 -0.00015655814 -348.10816 0 Loop time of 23.1357 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.106981937 -348.108164123 -348.108164123 Force two-norm initial, final = 0.764216 3.49846e-06 Force max component initial, final = 0.502062 1.96241e-06 Final line search alpha, max atom move = 1 1.96241e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.382 | 21.382 | 21.382 | 0.0 | 92.42 Neigh | 0.44346 | 0.44346 | 0.44346 | 0.0 | 1.92 Comm | 0.28467 | 0.28467 | 0.28467 | 0.0 | 1.23 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 1.024 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 725831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725831 -348.02482 -348.02482 136.2658 -422.98268 256.20544 575.57466 -348.02482 0 725900 -348.02691 -348.02691 -12.152517 -24.268542 -7.9825667 -4.2064409 -348.02691 0 726000 -348.02695 -348.02695 -1.7241087 -0.76984136 -0.85851323 -3.5439714 -348.02695 0 726100 -348.02695 -348.02695 -0.10153521 0.26338392 -0.21683467 -0.35115488 -348.02695 0 726200 -348.02695 -348.02695 0.1984423 0.12906145 0.17521227 0.29105319 -348.02695 0 726300 -348.02695 -348.02695 0.01370149 0.02780607 -0.1262011 0.1394995 -348.02695 0 726400 -348.02695 -348.02695 0.0080691455 0.01140108 0.011458012 0.0013483441 -348.02695 0 726500 -348.02695 -348.02695 0.0050142113 0.0037273498 0.0082598472 0.0030554368 -348.02695 0 726548 -348.02695 -348.02695 -3.3400868e-05 -8.7515048e-05 2.4244603e-05 -3.6932159e-05 -348.02695 0 Loop time of 24.0938 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.024815255 -348.02695319 -348.02695319 Force two-norm initial, final = 0.951519 7.16476e-07 Force max component initial, final = 0.704454 1.37285e-07 Final line search alpha, max atom move = 1 1.37285e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.501 | 21.501 | 21.501 | 0.0 | 89.24 Neigh | 0.91242 | 0.91242 | 0.91242 | 0.0 | 3.79 Comm | 0.41687 | 0.41687 | 0.41687 | 0.0 | 1.73 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.01 Other | | 1.262 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 726548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726548 -347.93143 -347.93143 155.97849 -438.48191 245.58382 660.83356 -347.93143 0 726600 -347.93409 -347.93409 4.813421 2.9598068 3.6162409 7.8642152 -347.93409 0 726700 -347.93416 -347.93416 3.9536942 6.0748772 2.5715654 3.2146398 -347.93416 0 726800 -347.93416 -347.93416 -0.68892941 -0.1992732 -1.1197155 -0.74779951 -347.93416 0 726900 -347.93416 -347.93416 -0.55250393 0.0022992193 -1.1187945 -0.54101651 -347.93416 0 727000 -347.93416 -347.93416 -0.099215 0.061019136 -0.25458503 -0.1040791 -347.93416 0 727081 -347.93416 -347.93416 -0.031002915 -0.021948156 -0.013227273 -0.057833317 -347.93416 0 Loop time of 17.6931 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.931433084 -347.934162602 -347.934162602 Force two-norm initial, final = 1.04351 8.90519e-05 Force max component initial, final = 0.808919 7.07845e-05 Final line search alpha, max atom move = 1 7.07845e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.332 | 16.332 | 16.332 | 0.0 | 92.31 Neigh | 0.3495 | 0.3495 | 0.3495 | 0.0 | 1.98 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 0.81 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.12 Other | | 0.8463 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 727081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727081 -347.83679 -347.83679 162.73937 -418.29396 224.01564 682.49643 -347.83679 0 727100 -347.83919 -347.83919 51.648896 30.889019 55.121316 68.936355 -347.83919 0 727200 -347.83959 -347.83959 -5.9201752 0.81251593 -5.4526264 -13.120415 -347.83959 0 727300 -347.8396 -347.8396 -4.3258303 -6.9910024 -6.4716636 0.48517512 -347.8396 0 727400 -347.8396 -347.8396 -6.2733205 -5.5731998 -9.3776392 -3.8691224 -347.8396 0 727500 -347.8396 -347.8396 -0.34718636 -0.26116476 -0.74608537 -0.034308936 -347.8396 0 727600 -347.8396 -347.8396 0.034688791 -0.022108796 0.20343382 -0.077258649 -347.8396 0 727700 -347.8396 -347.8396 0.0037335656 0.03746431 -0.03216742 0.0059038066 -347.8396 0 727800 -347.8396 -347.8396 0.0056133404 0.0094314322 0.00789845 -0.00048986106 -347.8396 0 727900 -347.8396 -347.8396 -0.00076082829 -0.0013468987 -0.00072206989 -0.0002135163 -347.8396 0 728000 -347.8396 -347.8396 -0.00026481934 -0.00017352155 -3.9840778e-05 -0.0005810957 -347.8396 0 728100 -347.8396 -347.8396 -9.1474961e-08 5.1625446e-07 7.9314284e-07 -1.5838222e-06 -347.8396 0 728200 -347.8396 -347.8396 -4.4621547e-08 -8.0869918e-08 -1.9505275e-08 -3.3489447e-08 -347.8396 0 728217 -347.8396 -347.8396 -4.2362296e-09 -1.7371706e-08 -1.0211658e-08 1.4874675e-08 -347.8396 0 Loop time of 39.3394 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.83678531 -347.839600627 -347.839600627 Force two-norm initial, final = 1.04606 6.14958e-11 Force max component initial, final = 0.835576 2.12776e-11 Final line search alpha, max atom move = 1 2.12776e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.159 | 34.159 | 34.159 | 0.0 | 86.83 Neigh | 2.5146 | 2.5146 | 2.5146 | 0.0 | 6.39 Comm | 0.66264 | 0.66264 | 0.66264 | 0.0 | 1.68 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.022879 | 0.022879 | 0.022879 | 0.0 | 0.06 Other | | 1.98 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 279 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728217 -347.74889 -347.74889 151.75289 -377.25319 193.15175 639.3601 -347.74889 0 728300 -347.75131 -347.75131 -0.67976324 -4.4066068 3.1913907 -0.82407364 -347.75131 0 728400 -347.75133 -347.75133 0.7716954 -0.29058926 -0.11140787 2.7170833 -347.75133 0 728500 -347.75133 -347.75133 -0.19779087 1.2447835 -0.95671592 -0.88144015 -347.75133 0 728600 -347.75133 -347.75133 0.015590567 -0.48685458 0.11859192 0.41503436 -347.75133 0 728700 -347.75133 -347.75133 0.015859316 0.040910962 0.062693919 -0.056026933 -347.75133 0 728800 -347.75133 -347.75133 -0.022379545 -0.025878093 -0.020128808 -0.021131733 -347.75133 0 728900 -347.75133 -347.75133 -0.0024316589 -0.0031237765 -0.0017101313 -0.0024610689 -347.75133 0 729000 -347.75133 -347.75133 -2.4469875e-07 4.3413171e-05 -3.8520232e-05 -5.6270352e-06 -347.75133 0 729100 -347.75133 -347.75133 1.1777722e-08 2.6884091e-09 2.4582642e-08 8.0621159e-09 -347.75133 0 729125 -347.75133 -347.75133 9.3616739e-09 4.4415793e-09 9.673828e-09 1.3969615e-08 -347.75133 0 Loop time of 30.0279 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.748890423 -347.751329918 -347.751329918 Force two-norm initial, final = 0.966091 2.43559e-11 Force max component initial, final = 0.782904 1.71043e-11 Final line search alpha, max atom move = 1 1.71043e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.679 | 27.679 | 27.679 | 0.0 | 92.18 Neigh | 0.67073 | 0.67073 | 0.67073 | 0.0 | 2.23 Comm | 0.51922 | 0.51922 | 0.51922 | 0.0 | 1.73 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019584 | 0.0019584 | 0.0019584 | 0.0 | 0.01 Other | | 1.157 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 729125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729125 -347.67376 -347.67376 131.52642 -314.21884 156.41812 552.37998 -347.67376 0 729200 -347.67554 -347.67554 2.0701888 -4.4637692 -5.0842972 15.758633 -347.67554 0 729300 -347.67555 -347.67555 -2.8457121 -2.4578412 -4.1675277 -1.9117672 -347.67555 0 729400 -347.67555 -347.67555 -0.41852117 0.32201123 -1.9232319 0.34565712 -347.67555 0 729500 -347.67555 -347.67555 0.55738159 0.68785506 -0.27047843 1.2547681 -347.67555 0 729600 -347.67555 -347.67555 -0.006845804 -0.10670171 0.71224482 -0.62608052 -347.67555 0 729700 -347.67555 -347.67555 -0.032810515 -0.050788965 -0.030641538 -0.017001043 -347.67555 0 729800 -347.67555 -347.67555 -0.018082222 -0.023004907 -0.012170806 -0.019070952 -347.67555 0 729900 -347.67555 -347.67555 -7.0956896e-05 -7.9102489e-05 -0.00014386472 1.0096525e-05 -347.67555 0 730000 -347.67555 -347.67555 1.236965e-07 1.1949071e-07 4.4542183e-08 2.0705661e-07 -347.67555 0 730100 -347.67555 -347.67555 -7.9423707e-10 -4.615756e-09 -2.9582062e-10 2.5288654e-09 -347.67555 0 730104 -347.67555 -347.67555 -5.2516612e-09 -1.1277935e-08 -7.0908566e-09 2.6138081e-09 -347.67555 0 Loop time of 32.4206 on 1 procs for 979 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 = -347.673759908 -347.675551579 -347.675551579 Force two-norm initial, final = 0.824669 1.75637e-11 Force max component initial, final = 0.676513 1.38169e-11 Final line search alpha, max atom move = 1 1.38169e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.94 | 29.94 | 29.94 | 0.0 | 92.35 Neigh | 0.55286 | 0.55286 | 0.55286 | 0.0 | 1.71 Comm | 0.4835 | 0.4835 | 0.4835 | 0.0 | 1.49 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.01 Other | | 1.442 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 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 = 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 : 730104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730104 -347.61558 -347.61558 103.54384 -238.91489 117.01124 432.53518 -347.61558 0 730200 -347.61666 -347.61666 -3.3658077 -2.4402078 -4.5027955 -3.1544199 -347.61666 0 730300 -347.61667 -347.61667 -3.500716 -3.251916 -3.5430364 -3.7071957 -347.61667 0 730400 -347.61667 -347.61667 0.16847382 -0.7768195 -0.51093257 1.7931735 -347.61667 0 730500 -347.61667 -347.61667 -0.68761013 -0.74971684 -0.47496237 -0.83815118 -347.61667 0 730600 -347.61667 -347.61667 0.16109676 0.4302367 0.049173681 0.0038799056 -347.61667 0 730700 -347.61667 -347.61667 -0.018479131 -0.057893436 0.04292429 -0.040468248 -347.61667 0 730800 -347.61667 -347.61667 -0.081610394 -0.10487611 -0.0054870911 -0.13446798 -347.61667 0 730900 -347.61667 -347.61667 0.0012339876 0.007528071 -0.006102836 0.0022767279 -347.61667 0 730934 -347.61667 -347.61667 0.0045737839 0.0005159331 0.00695872 0.0062466987 -347.61667 0 Loop time of 27.2951 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.615584018 -347.616670456 -347.616670456 Force two-norm initial, final = 0.640001 1.33667e-05 Force max component initial, final = 0.529816 8.5242e-06 Final line search alpha, max atom move = 1 8.5242e-06 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.096 | 25.096 | 25.096 | 0.0 | 91.94 Neigh | 0.57103 | 0.57103 | 0.57103 | 0.0 | 2.09 Comm | 0.45115 | 0.45115 | 0.45115 | 0.0 | 1.65 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0018439 | 0.0018439 | 0.0018439 | 0.0 | 0.01 Other | | 1.175 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 730934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730934 -347.57714 -347.57714 68.436955 -156.04299 75.883046 285.47081 -347.57714 0 731000 -347.57761 -347.57761 1.2465573 -1.1327359 0.22974498 4.6426629 -347.57761 0 731100 -347.57763 -347.57763 0.25845514 -0.42680612 1.0873695 0.11480203 -347.57763 0 731200 -347.57763 -347.57763 -0.050009286 -0.2383825 0.23467405 -0.1463194 -347.57763 0 731300 -347.57763 -347.57763 -0.020581638 0.016947016 0.021265367 -0.099957297 -347.57763 0 731400 -347.57763 -347.57763 -0.03415112 0.05997809 -0.097334743 -0.065096708 -347.57763 0 731500 -347.57763 -347.57763 -0.025286478 0.038142568 -0.080687516 -0.033314486 -347.57763 0 731600 -347.57763 -347.57763 -0.016047216 -0.014414129 -0.027505045 -0.0062224761 -347.57763 0 731700 -347.57763 -347.57763 0.0050273592 0.0045435146 0.009671172 0.00086739102 -347.57763 0 731800 -347.57763 -347.57763 -0.00060813085 0.00067415998 -0.00068247595 -0.0018160766 -347.57763 0 731900 -347.57763 -347.57763 -0.00050688334 0.00060924533 -0.0018965369 -0.00023335839 -347.57763 0 732000 -347.57763 -347.57763 -4.474184e-09 -7.4667102e-06 -6.6312256e-06 1.4084513e-05 -347.57763 0 732100 -347.57763 -347.57763 -8.8890146e-08 -4.7762244e-08 -2.5254902e-07 3.3640825e-08 -347.57763 0 732159 -347.57763 -347.57763 3.3596108e-09 7.324198e-09 1.5106372e-09 1.2439971e-09 -347.57763 0 Loop time of 40.1402 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.577144333 -347.577626884 -347.577626884 Force two-norm initial, final = 0.42135 1.47594e-11 Force max component initial, final = 0.349718 8.97406e-12 Final line search alpha, max atom move = 1 8.97406e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.524 | 37.524 | 37.524 | 0.0 | 93.48 Neigh | 0.54055 | 0.54055 | 0.54055 | 0.0 | 1.35 Comm | 0.63043 | 0.63043 | 0.63043 | 0.0 | 1.57 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.002708 | 0.002708 | 0.002708 | 0.0 | 0.01 Other | | 1.442 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 732159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732159 -347.56006 -347.56006 31.57755 -68.70812 34.888498 128.55227 -347.56006 0 732200 -347.56016 -347.56016 -7.3416474 -11.590005 -7.9708546 -2.4640827 -347.56016 0 732300 -347.56017 -347.56017 -0.99975205 -0.53838896 -1.8276362 -0.63323104 -347.56017 0 732400 -347.56017 -347.56017 -0.14062224 0.25650066 0.019724315 -0.69809169 -347.56017 0 732500 -347.56017 -347.56017 0.27974571 0.17378921 0.15609147 0.50935645 -347.56017 0 732600 -347.56017 -347.56017 -0.059084701 -0.10639526 -0.080836059 0.0099772192 -347.56017 0 732700 -347.56017 -347.56017 -0.0044794301 -0.044567819 -0.0080680919 0.03919762 -347.56017 0 732747 -347.56017 -347.56017 0.013217734 -0.011322461 0.0086176441 0.042358019 -347.56017 0 Loop time of 19.4674 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.560060705 -347.560167449 -347.560167449 Force two-norm initial, final = 0.189537 5.63985e-05 Force max component initial, final = 0.157494 5.18936e-05 Final line search alpha, max atom move = 1 5.18936e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.537 | 17.537 | 17.537 | 0.0 | 90.08 Neigh | 0.64891 | 0.64891 | 0.64891 | 0.0 | 3.33 Comm | 0.35673 | 0.35673 | 0.35673 | 0.0 | 1.83 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0012975 | 0.0012975 | 0.0012975 | 0.0 | 0.01 Other | | 0.9232 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 732747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732747 -347.56503 -347.56503 -7.3964455 20.26684 -8.0895543 -34.366622 -347.56503 0 732800 -347.56505 -347.56505 -2.3434294 -5.4132595 -3.5400274 1.9229988 -347.56505 0 732900 -347.56505 -347.56505 -0.71880777 -2.2608407 0.066736587 0.037680783 -347.56505 0 733000 -347.56505 -347.56505 -0.45350801 -0.044813286 -1.1180514 -0.19765935 -347.56505 0 733100 -347.56505 -347.56505 -0.095126112 -0.64673429 0.1799397 0.18141625 -347.56505 0 733200 -347.56505 -347.56505 -0.060875228 -0.093655507 -0.10991057 0.020940392 -347.56505 0 733300 -347.56505 -347.56505 0.026630448 -0.030531724 0.034876723 0.075546345 -347.56505 0 733391 -347.56505 -347.56505 -0.0083402371 -0.016266214 -0.0016919704 -0.0070625272 -347.56505 0 Loop time of 20.8907 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.565030419 -347.565049388 -347.565049388 Force two-norm initial, final = 0.0536571 2.53341e-05 Force max component initial, final = 0.0421054 1.99287e-05 Final line search alpha, max atom move = 1 1.99287e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.34 | 19.34 | 19.34 | 0.0 | 92.58 Neigh | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.59 Comm | 0.36151 | 0.36151 | 0.36151 | 0.0 | 1.73 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 1.063 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 733391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733391 -347.59185 -347.59185 -47.130474 104.11508 -51.084449 -194.42206 -347.59185 0 733400 -347.59201 -347.59201 -35.293816 -1.7602106 -18.554661 -85.566575 -347.59201 0 733500 -347.59208 -347.59208 1.8698639 2.2931206 3.0005858 0.31588538 -347.59208 0 733600 -347.59208 -347.59208 -0.20515641 -1.0595544 1.0437943 -0.59970911 -347.59208 0 733700 -347.59208 -347.59208 -0.39251838 0.60693153 -1.3765385 -0.40794818 -347.59208 0 733800 -347.59208 -347.59208 0.036954556 0.21282653 -0.074566163 -0.027396697 -347.59208 0 733900 -347.59208 -347.59208 -0.036024049 0.0098905241 -0.22395452 0.10599185 -347.59208 0 734000 -347.59208 -347.59208 -0.007528712 0.029278834 0.033205895 -0.085070864 -347.59208 0 734100 -347.59208 -347.59208 -0.0020749506 0.013480714 0.003470691 -0.023176257 -347.59208 0 734200 -347.59208 -347.59208 -0.041696172 -0.0055433257 0.024157387 -0.14370258 -347.59208 0 734300 -347.59208 -347.59208 0.0012840409 0.0010670269 0.0011352899 0.0016498057 -347.59208 0 734400 -347.59208 -347.59208 -3.6407019e-05 -0.0031145002 0.0013245868 0.0016806923 -347.59208 0 734500 -347.59208 -347.59208 1.241889e-07 1.7692161e-06 -1.6279969e-06 2.3134755e-07 -347.59208 0 734600 -347.59208 -347.59208 8.6791399e-10 9.2186357e-09 1.8473026e-09 -8.4621963e-09 -347.59208 0 734690 -347.59208 -347.59208 5.0563463e-09 1.010363e-08 1.1257968e-09 3.9396126e-09 -347.59208 0 Loop time of 42.5958 on 1 procs for 1299 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.591845667 -347.592078223 -347.592078223 Force two-norm initial, final = 0.285718 1.44483e-11 Force max component initial, final = 0.238201 1.23773e-11 Final line search alpha, max atom move = 1 1.23773e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.794 | 39.794 | 39.794 | 0.0 | 93.42 Neigh | 0.29037 | 0.29037 | 0.29037 | 0.0 | 0.68 Comm | 0.82349 | 0.82349 | 0.82349 | 0.0 | 1.93 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.05 Other | | 1.664 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 734690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734690 -347.63937 -347.63937 -82.32931 187.26846 -91.410091 -342.8463 -347.63937 0 734700 -347.63988 -347.63988 126.29619 172.47037 -0.85374715 207.27194 -347.63988 0 734800 -347.64007 -347.64007 2.7046199 6.5409693 -4.7075532 6.2804434 -347.64007 0 734900 -347.64008 -347.64008 1.5252111 -0.15089675 -0.36646579 5.0929959 -347.64008 0 735000 -347.64008 -347.64008 0.36665942 1.4811584 -0.036050255 -0.34512986 -347.64008 0 735100 -347.64008 -347.64008 0.20162868 0.20096424 0.015965644 0.38795617 -347.64008 0 735200 -347.64008 -347.64008 0.22477726 0.30773324 0.40701678 -0.040418241 -347.64008 0 735300 -347.64008 -347.64008 -0.058993262 -0.1749119 -0.1285861 0.12651822 -347.64008 0 735400 -347.64008 -347.64008 -0.011853877 0.01788781 -0.094608967 0.041159526 -347.64008 0 735500 -347.64008 -347.64008 -0.012189602 0.024033938 -0.043388764 -0.017213978 -347.64008 0 735593 -347.64008 -347.64008 0.00036518843 -0.010332518 0.0055814231 0.0058466604 -347.64008 0 Loop time of 29.4195 on 1 procs for 903 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.639367123 -347.640075657 -347.640075657 Force two-norm initial, final = 0.505724 2.00021e-05 Force max component initial, final = 0.420023 1.26558e-05 Final line search alpha, max atom move = 1 1.26558e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.973 | 26.973 | 26.973 | 0.0 | 91.68 Neigh | 0.52271 | 0.52271 | 0.52271 | 0.0 | 1.78 Comm | 0.55366 | 0.55366 | 0.55366 | 0.0 | 1.88 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.022348 | 0.022348 | 0.022348 | 0.0 | 0.08 Other | | 1.347 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 735593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735593 -347.70546 -347.70546 -112.32892 263.2949 -128.68401 -471.59766 -347.70546 0 735600 -347.70637 -347.70637 19.281384 -9.1180018 31.900895 35.06126 -347.70637 0 735700 -347.70681 -347.70681 -5.12365 7.4160791 -17.239895 -5.5471338 -347.70681 0 735800 -347.70681 -347.70681 -0.18849109 -0.52849411 0.59941049 -0.63638966 -347.70681 0 735900 -347.70681 -347.70681 0.73817523 0.90002329 0.47654448 0.83795792 -347.70681 0 736000 -347.70681 -347.70681 0.0011365762 0.073466883 -0.041991412 -0.028065742 -347.70681 0 736100 -347.70681 -347.70681 -0.00053141248 0.0015195315 0.00096914739 -0.0040829163 -347.70681 0 736200 -347.70681 -347.70681 -3.7800309e-05 -0.00039001287 9.2360223e-05 0.00018425172 -347.70681 0 736226 -347.70681 -347.70681 -4.451538e-05 -1.5527126e-06 -4.3266189e-05 -8.872724e-05 -347.70681 0 Loop time of 20.7983 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.705462906 -347.706811864 -347.706811864 Force two-norm initial, final = 0.699583 1.44395e-07 Force max component initial, final = 0.577706 1.08698e-07 Final line search alpha, max atom move = 1 1.08698e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.155 | 19.155 | 19.155 | 0.0 | 92.10 Neigh | 0.48163 | 0.48163 | 0.48163 | 0.0 | 2.32 Comm | 0.29016 | 0.29016 | 0.29016 | 0.0 | 1.40 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.8698 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 736226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736226 -347.78672 -347.78672 -135.54725 327.83005 -164.03741 -570.43438 -347.78672 0 736300 -347.78869 -347.78869 -4.0351652 -6.9320009 2.5004453 -7.6739401 -347.78869 0 736400 -347.78874 -347.78874 -2.2599307 -4.7130619 -0.1591463 -1.9075838 -347.78874 0 736500 -347.78875 -347.78875 -0.15370623 -0.28366069 -0.71592695 0.53846895 -347.78875 0 736600 -347.78875 -347.78875 -0.10974676 0.031625697 -0.13963135 -0.22123463 -347.78875 0 736700 -347.78875 -347.78875 0.10497134 0.094403716 -0.52247054 0.74298084 -347.78875 0 736800 -347.78875 -347.78875 -0.082157671 -0.053777855 -0.084343474 -0.10835168 -347.78875 0 736855 -347.78875 -347.78875 -0.043115421 -0.057522833 -0.048589367 -0.023234062 -347.78875 0 Loop time of 21.2316 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.786721887 -347.788745562 -347.788745562 Force two-norm initial, final = 0.854138 9.8805e-05 Force max component initial, final = 0.698687 7.04303e-05 Final line search alpha, max atom move = 1 7.04303e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.119 | 19.119 | 19.119 | 0.0 | 90.05 Neigh | 0.81014 | 0.81014 | 0.81014 | 0.0 | 3.82 Comm | 0.46677 | 0.46677 | 0.46677 | 0.0 | 2.20 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.10 Other | | 0.8137 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 736855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736855 -347.87817 -347.87817 -150.8961 377.03091 -195.79447 -633.92474 -347.87817 0 736900 -347.8805 -347.8805 16.945346 8.6698931 12.504901 29.661243 -347.8805 0 737000 -347.88071 -347.88071 -3.1175899 -9.6250898 0.8605347 -0.58821458 -347.88071 0 737100 -347.88072 -347.88072 0.656051 -0.5878162 3.340409 -0.78443984 -347.88072 0 737200 -347.88072 -347.88072 -0.78107167 -0.051494965 0.19273934 -2.4844594 -347.88072 0 737300 -347.88072 -347.88072 -0.0075394477 0.0018548209 -0.0027157144 -0.02175745 -347.88072 0 737400 -347.88072 -347.88072 0.023770177 0.027939431 0.026043543 0.017327556 -347.88072 0 737500 -347.88072 -347.88072 0.0020477777 0.0034458367 0.0037262544 -0.0010287582 -347.88072 0 737600 -347.88072 -347.88072 1.8686642e-06 7.7041993e-05 7.6699593e-05 -0.00014813559 -347.88072 0 737700 -347.88072 -347.88072 -8.5477863e-08 -1.0670553e-07 -4.580304e-08 -1.0392502e-07 -347.88072 0 737706 -347.88072 -347.88072 -1.757122e-08 1.3100514e-09 -3.7052471e-08 -1.697124e-08 -347.88072 0 Loop time of 28.5706 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.878170988 -347.880718165 -347.880718165 Force two-norm initial, final = 0.960718 6.9139e-11 Force max component initial, final = 0.776327 4.53741e-11 Final line search alpha, max atom move = 1 4.53741e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.719 | 25.719 | 25.719 | 0.0 | 90.02 Neigh | 0.96698 | 0.96698 | 0.96698 | 0.0 | 3.38 Comm | 0.54336 | 0.54336 | 0.54336 | 0.0 | 1.90 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0019412 | 0.0019412 | 0.0019412 | 0.0 | 0.01 Other | | 1.339 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 737706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737706 -347.97298 -347.97298 -154.08916 407.51981 -221.13231 -648.65498 -347.97298 0 737800 -347.97569 -347.97569 -3.3596114 -0.85583689 5.891459 -15.114456 -347.97569 0 737900 -347.97572 -347.97572 3.1915072 0.83357965 1.6973121 7.0436299 -347.97572 0 738000 -347.97572 -347.97572 -1.9372473 -1.6110774 -1.354152 -2.8465125 -347.97572 0 738100 -347.97572 -347.97572 0.75540785 3.3719896 -0.16875474 -0.93701133 -347.97572 0 738200 -347.97572 -347.97572 0.11558756 0.31843344 -0.77380705 0.8021363 -347.97572 0 738300 -347.97572 -347.97572 -0.025132964 -0.039975436 -0.007036517 -0.028386939 -347.97572 0 738400 -347.97572 -347.97572 0.0060227295 0.0026003616 -0.026848689 0.042316515 -347.97572 0 738500 -347.97572 -347.97572 0.0012983438 0.0066783131 -0.00010055798 -0.0026827237 -347.97572 0 738504 -347.97572 -347.97572 0.0036772769 0.0047410731 0.0012412512 0.0050495063 -347.97572 0 Loop time of 27.8832 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.972984712 -347.975718029 -347.975718029 Force two-norm initial, final = 1.00285 1.03426e-05 Force max component initial, final = 0.794226 6.18345e-06 Final line search alpha, max atom move = 1 6.18345e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.178 | 24.178 | 24.178 | 0.0 | 86.71 Neigh | 1.981 | 1.981 | 1.981 | 0.0 | 7.10 Comm | 0.60652 | 0.60652 | 0.60652 | 0.0 | 2.18 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.01 Other | | 1.116 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 206 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 : 738504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738504 -348.06241 -348.06241 -141.66486 414.49987 -238.35297 -601.14149 -348.06241 0 738600 -348.06484 -348.06484 5.3212945 9.0054592 8.9827074 -2.024283 -348.06484 0 738700 -348.06485 -348.06485 -0.76545011 -0.26130231 -0.18898441 -1.8460636 -348.06485 0 738800 -348.06485 -348.06485 -1.0441091 -0.090050988 0.34891153 -3.3911878 -348.06485 0 738900 -348.06485 -348.06485 -0.2707289 -0.64041805 0.77253951 -0.94430816 -348.06485 0 739000 -348.06485 -348.06485 0.024218413 0.0073017495 0.00050693889 0.064846549 -348.06485 0 739100 -348.06485 -348.06485 -0.0053047424 -0.014288758 0.0096041726 -0.011229642 -348.06485 0 739200 -348.06485 -348.06485 -0.015320848 0.01492673 -0.044078392 -0.016810883 -348.06485 0 739300 -348.06485 -348.06485 -0.0027644083 -0.0036645653 -0.0043413296 -0.00028732999 -348.06485 0 739340 -348.06485 -348.06485 0.0053847983 0.0054682235 0.012401977 -0.001715806 -348.06485 0 Loop time of 27.785 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.062409198 -348.064848177 -348.064848177 Force two-norm initial, final = 0.96467 1.67858e-05 Force max component initial, final = 0.73592 1.51829e-05 Final line search alpha, max atom move = 1 1.51829e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.282 | 25.282 | 25.282 | 0.0 | 90.99 Neigh | 0.82519 | 0.82519 | 0.82519 | 0.0 | 2.97 Comm | 0.44066 | 0.44066 | 0.44066 | 0.0 | 1.59 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.01 Other | | 1.235 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 739340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739340 -348.1361 -348.1361 -116.56808 390.58714 -246.09296 -494.19844 -348.1361 0 739400 -348.13775 -348.13775 -7.2065131 2.2211657 -18.025362 -5.815343 -348.13775 0 739500 -348.1378 -348.1378 2.7268966 6.3342635 -1.1115235 2.9579499 -348.1378 0 739600 -348.1378 -348.1378 -1.1669575 -1.4031016 -0.62849151 -1.4692793 -348.1378 0 739700 -348.1378 -348.1378 0.48316552 0.15298333 0.38558382 0.9109294 -348.1378 0 739800 -348.1378 -348.1378 0.012558243 0.020136445 0.058880542 -0.041342258 -348.1378 0 739900 -348.1378 -348.1378 -0.0020275789 0.018833089 -0.028634173 0.0037183472 -348.1378 0 740000 -348.1378 -348.1378 0.0085738734 0.0092147764 0.0057820014 0.010724842 -348.1378 0 740031 -348.1378 -348.1378 0.0028164619 0.0036695985 0.0012705258 0.0035092615 -348.1378 0 Loop time of 23.0508 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13610478 -348.137799193 -348.137799193 Force two-norm initial, final = 0.846604 7.94438e-06 Force max component initial, final = 0.604903 4.48969e-06 Final line search alpha, max atom move = 1 4.48969e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.974 | 20.974 | 20.974 | 0.0 | 90.99 Neigh | 0.7178 | 0.7178 | 0.7178 | 0.0 | 3.11 Comm | 0.41521 | 0.41521 | 0.41521 | 0.0 | 1.80 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.09 Other | | 0.9218 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 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 : 740031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740031 -348.18314 -348.18314 -73.225739 335.68405 -241.18843 -314.17284 -348.18314 0 740100 -348.18386 -348.18386 -0.81276978 -7.6484982 -19.452922 24.663111 -348.18386 0 740200 -348.18389 -348.18389 2.1909275 0.60777763 2.9490491 3.0159557 -348.18389 0 740300 -348.18389 -348.18389 -0.39176749 -1.9331448 1.7865101 -1.0286678 -348.18389 0 740400 -348.18389 -348.18389 -0.0075445655 0.10505092 0.059436804 -0.18712142 -348.18389 0 740500 -348.18389 -348.18389 0.021699305 0.13060669 -0.0053117313 -0.060197044 -348.18389 0 740600 -348.18389 -348.18389 0.024573219 0.021898618 0.0044748253 0.047346213 -348.18389 0 740700 -348.18389 -348.18389 -0.029894498 -0.07732397 0.29932604 -0.31168556 -348.18389 0 740800 -348.18389 -348.18389 0.017739525 0.043594199 -0.0078033592 0.017427734 -348.18389 0 740900 -348.18389 -348.18389 -0.0045385767 -0.018999166 0.0095772272 -0.0041937919 -348.18389 0 741000 -348.18389 -348.18389 0.0071158965 0.007491541 0.0084210328 0.0054351155 -348.18389 0 741100 -348.18389 -348.18389 0.0012593682 0.0068933004 -0.0036887709 0.0005735752 -348.18389 0 741111 -348.18389 -348.18389 0.0088533152 0.0020913092 0.011721266 0.01274737 -348.18389 0 Loop time of 36.1629 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.183140224 -348.183892462 -348.183892462 Force two-norm initial, final = 0.645767 2.17156e-05 Force max component initial, final = 0.410828 1.5602e-05 Final line search alpha, max atom move = 1 1.5602e-05 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.577 | 32.577 | 32.577 | 0.0 | 90.08 Neigh | 1.2762 | 1.2762 | 1.2762 | 0.0 | 3.53 Comm | 0.68003 | 0.68003 | 0.68003 | 0.0 | 1.88 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.039101 | 0.039101 | 0.039101 | 0.0 | 0.11 Other | | 1.59 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 132 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 : 741111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741111 -348.194 -348.194 -15.152224 250.06907 -222.44088 -73.084861 -348.194 0 741200 -348.19412 -348.19412 -3.5782122 -4.2324312 -4.9891875 -1.5130178 -348.19412 0 741300 -348.19413 -348.19413 -0.98939948 -3.3296636 -0.5470632 0.90852838 -348.19413 0 741400 -348.19413 -348.19413 -0.012978842 0.68494575 -0.028163437 -0.69571884 -348.19413 0 741500 -348.19413 -348.19413 0.19870748 -0.042754796 0.52199617 0.11688105 -348.19413 0 741600 -348.19413 -348.19413 -0.14995107 -0.59588098 -0.19471971 0.34074749 -348.19413 0 741700 -348.19413 -348.19413 -0.10923941 0.15117241 -0.20464502 -0.27424561 -348.19413 0 741800 -348.19413 -348.19413 0.051282425 0.066885366 0.080968232 0.0059936755 -348.19413 0 741900 -348.19413 -348.19413 0.0064142984 -0.010571575 0.0020123809 0.02780209 -348.19413 0 742000 -348.19413 -348.19413 0.0016206334 0.0047221335 0.0076697028 -0.0075299362 -348.19413 0 742100 -348.19413 -348.19413 -0.00054971583 -0.00076961708 -0.00084453262 -3.499778e-05 -348.19413 0 742200 -348.19413 -348.19413 3.547723e-06 8.8555194e-06 8.6942447e-06 -6.9065952e-06 -348.19413 0 742300 -348.19413 -348.19413 -1.4848286e-08 6.0369931e-08 -4.0084257e-08 -6.4830533e-08 -348.19413 0 742326 -348.19413 -348.19413 2.4982166e-08 4.6316145e-08 4.240092e-08 -1.3770567e-08 -348.19413 0 Loop time of 39.5929 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.194004279 -348.194129184 -348.194129184 Force two-norm initial, final = 0.420942 8.41773e-11 Force max component initial, final = 0.306024 5.6668e-11 Final line search alpha, max atom move = 1 5.6668e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.043 | 37.043 | 37.043 | 0.0 | 93.56 Neigh | 0.28508 | 0.28508 | 0.28508 | 0.0 | 0.72 Comm | 0.66893 | 0.66893 | 0.66893 | 0.0 | 1.69 Output | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.00 Modify | 0.0027134 | 0.0027134 | 0.0027134 | 0.0 | 0.01 Other | | 1.593 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 742326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742326 -348.16298 -348.16298 51.439964 139.71442 -192.67572 207.2812 -348.16298 0 742400 -348.16331 -348.16331 -5.6668213 -0.59928489 -4.4210393 -11.98014 -348.16331 0 742500 -348.16331 -348.16331 1.1176348 0.49609844 -0.68899929 3.5458051 -348.16331 0 742600 -348.16331 -348.16331 -1.0384294 -1.8815271 -0.47728574 -0.75647551 -348.16331 0 742700 -348.16331 -348.16331 -0.43334279 -0.47654485 -0.49159045 -0.33189306 -348.16331 0 742800 -348.16331 -348.16331 0.042995784 0.086754572 -0.045801477 0.088034257 -348.16331 0 742900 -348.16331 -348.16331 0.0022393637 0.014446243 -0.015996493 0.0082683411 -348.16331 0 742939 -348.16331 -348.16331 0.0024007027 0.0038030631 0.0010999951 0.0022990498 -348.16331 0 Loop time of 20.2463 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.16297537 -348.163312351 -348.163312351 Force two-norm initial, final = 0.39462 6.82994e-06 Force max component initial, final = 0.253658 4.65379e-06 Final line search alpha, max atom move = 1 4.65379e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 91.83 Neigh | 0.37007 | 0.37007 | 0.37007 | 0.0 | 1.83 Comm | 0.34947 | 0.34947 | 0.34947 | 0.0 | 1.73 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013182 | 0.0013182 | 0.0013182 | 0.0 | 0.01 Other | | 0.933 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 742939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742939 -348.09 -348.09 121.56253 19.264289 -154.24015 499.66346 -348.09 0 743000 -348.09153 -348.09153 7.8386586 10.463912 -15.443532 28.495595 -348.09153 0 743100 -348.09158 -348.09158 4.024564 3.2417359 3.7567196 5.0752366 -348.09158 0 743200 -348.09159 -348.09159 0.50876045 0.1736702 1.9269266 -0.57431547 -348.09159 0 743300 -348.09159 -348.09159 -0.20566023 -0.34063136 -0.32332324 0.04697391 -348.09159 0 743400 -348.09159 -348.09159 0.078918526 0.26687136 0.23176357 -0.26187935 -348.09159 0 743500 -348.09159 -348.09159 -0.10937875 -0.056889499 -0.029592901 -0.24165386 -348.09159 0 743600 -348.09159 -348.09159 -0.038585125 0.0026507182 0.014565548 -0.13297164 -348.09159 0 743700 -348.09159 -348.09159 -0.0003814472 0.0077796343 -0.016917893 0.0079939168 -348.09159 0 743800 -348.09159 -348.09159 -1.170364e-07 4.4019093e-05 -4.3632192e-05 -7.3801039e-07 -348.09159 0 743887 -348.09159 -348.09159 -1.7474044e-08 -8.9993131e-09 -1.8545199e-08 -2.4877619e-08 -348.09159 0 Loop time of 31.6725 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.089998658 -348.091588373 -348.091588373 Force two-norm initial, final = 0.665754 5.6339e-11 Force max component initial, final = 0.611489 3.04422e-11 Final line search alpha, max atom move = 1 3.04422e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.958 | 28.958 | 28.958 | 0.0 | 91.43 Neigh | 0.8368 | 0.8368 | 0.8368 | 0.0 | 2.64 Comm | 0.61287 | 0.61287 | 0.61287 | 0.0 | 1.94 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.01 Other | | 1.262 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 743887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743887 -347.98089 -347.98089 182.53703 -101.30071 -113.36656 762.27835 -347.98089 0 743900 -347.98381 -347.98381 -20.984943 -28.047263 -14.199999 -20.707567 -347.98381 0 744000 -347.98443 -347.98443 5.1234882 5.8290612 7.5194848 2.0219186 -347.98443 0 744100 -347.98443 -347.98443 -0.84269048 -0.53450549 -3.2721538 1.2785878 -347.98443 0 744200 -347.98443 -347.98443 -1.1362902 -1.1178343 0.19906719 -2.4901036 -347.98443 0 744300 -347.98443 -347.98443 0.53862115 1.1525326 0.98934305 -0.52601214 -347.98443 0 744400 -347.98443 -347.98443 0.27950133 0.26855137 0.23878547 0.33116714 -347.98443 0 744500 -347.98443 -347.98443 0.035346021 -0.036951809 -0.047457677 0.19044755 -347.98443 0 744600 -347.98443 -347.98443 0.27839521 0.23265548 0.41533533 0.18719483 -347.98443 0 744700 -347.98443 -347.98443 0.053003758 0.062741333 0.033710419 0.062559522 -347.98443 0 744800 -347.98443 -347.98443 0.04470166 0.064949713 0.057231818 0.011923447 -347.98443 0 744900 -347.98443 -347.98443 0.054910604 0.05624367 0.07488655 0.033601592 -347.98443 0 745000 -347.98443 -347.98443 -0.000415438 -0.00022196736 0.00018172747 -0.0012060741 -347.98443 0 745100 -347.98443 -347.98443 0.007759734 0.0037375391 0.0053855917 0.014156071 -347.98443 0 745191 -347.98443 -347.98443 -0.0002519892 -0.0027407111 -0.0021212952 0.0041060387 -347.98443 0 Loop time of 42.3557 on 1 procs for 1304 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.980888104 -347.98442808 -347.98442808 Force two-norm initial, final = 0.990075 6.59554e-06 Force max component initial, final = 0.932994 5.02486e-06 Final line search alpha, max atom move = 1 5.02486e-06 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.302 | 39.302 | 39.302 | 0.0 | 92.79 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 0.98 Comm | 0.72193 | 0.72193 | 0.72193 | 0.0 | 1.70 Output | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.05 Modify | 0.01915 | 0.01915 | 0.01915 | 0.0 | 0.05 Other | | 1.877 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 745191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745191 -347.84565 -347.84565 229.79448 -205.18339 -73.942692 968.50953 -347.84565 0 745200 -347.84993 -347.84993 -69.103404 65.125713 -63.550003 -208.88592 -347.84993 0 745300 -347.85114 -347.85114 -3.8678205 -11.102768 0.87212065 -1.3728142 -347.85114 0 745400 -347.85117 -347.85117 0.0046519555 0.47373545 -0.69263841 0.23285882 -347.85117 0 745500 -347.85117 -347.85117 0.12950821 -0.067659833 -0.11807018 0.57425463 -347.85117 0 745600 -347.85117 -347.85117 0.016758719 -0.27206952 0.039001059 0.28334462 -347.85117 0 745700 -347.85117 -347.85117 0.15285745 -0.041413253 0.19530289 0.30468272 -347.85117 0 745800 -347.85117 -347.85117 -0.018948284 -0.147155 0.21064433 -0.12033418 -347.85117 0 745900 -347.85117 -347.85117 -0.19716648 -0.28071247 -0.21450173 -0.096285249 -347.85117 0 746000 -347.85117 -347.85117 -0.041067509 -0.089031139 -0.05771148 0.023540091 -347.85117 0 746100 -347.85117 -347.85117 0.017009916 0.021147216 0.0062187616 0.023663772 -347.85117 0 746200 -347.85117 -347.85117 0.0064418133 0.0078106425 0.0089263764 0.0025884209 -347.85117 0 746300 -347.85117 -347.85117 -4.6620047e-05 -0.00033434609 0.0013187003 -0.0011242143 -347.85117 0 746400 -347.85117 -347.85117 -2.9138506e-05 6.0285549e-05 -9.2038062e-06 -0.00013849726 -347.85117 0 746500 -347.85117 -347.85117 -3.0249585e-05 -2.8029454e-05 -2.3411513e-05 -3.9307789e-05 -347.85117 0 746600 -347.85117 -347.85117 1.4247951e-06 1.6843043e-06 1.51762e-06 1.0724609e-06 -347.85117 0 746700 -347.85117 -347.85117 5.978096e-09 4.9635577e-09 2.2669168e-09 1.0703814e-08 -347.85117 0 746712 -347.85117 -347.85117 2.7010475e-09 3.8179598e-09 1.0556204e-09 3.2295624e-09 -347.85117 0 Loop time of 49.8645 on 1 procs for 1521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.845645493 -347.851170657 -347.851170657 Force two-norm initial, final = 1.26333 8.80107e-12 Force max component initial, final = 1.18565 4.67597e-12 Final line search alpha, max atom move = 1 4.67597e-12 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.394 | 46.394 | 46.394 | 0.0 | 93.04 Neigh | 0.85728 | 0.85728 | 0.85728 | 0.0 | 1.72 Comm | 0.73368 | 0.73368 | 0.73368 | 0.0 | 1.47 Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00 Modify | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.04 Other | | 1.859 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 746712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746712 -347.69578 -347.69578 258.95045 -282.36314 -41.413605 1100.6281 -347.69578 0 746800 -347.70265 -347.70265 -4.9883444 -3.8632044 5.5048717 -16.606701 -347.70265 0 746900 -347.70269 -347.70269 1.8993247 -0.69194591 6.6795752 -0.28965516 -347.70269 0 747000 -347.70269 -347.70269 -1.3793264 -1.2088955 -0.9825798 -1.9465038 -347.70269 0 747100 -347.70269 -347.70269 0.11453579 0.0057411933 0.06258789 0.27527829 -347.70269 0 747200 -347.70269 -347.70269 -0.021819064 -0.055625702 -0.08200696 0.072175471 -347.70269 0 747300 -347.70269 -347.70269 -0.0015596721 -0.01802655 0.021481162 -0.0081336277 -347.70269 0 747400 -347.70269 -347.70269 0.0036609957 0.0080088468 0.0035889428 -0.00061480261 -347.70269 0 747500 -347.70269 -347.70269 -0.00067137458 -0.002703081 -0.0014638773 0.0021528346 -347.70269 0 747600 -347.70269 -347.70269 0.00044615075 0.0026284349 0.0024576638 -0.0037476464 -347.70269 0 747700 -347.70269 -347.70269 0.00091125017 -0.0012078757 -0.001386123 0.0053277492 -347.70269 0 747795 -347.70269 -347.70269 -7.8896032e-06 -0.0028260935 0.0024931067 0.000309318 -347.70269 0 Loop time of 35.7206 on 1 procs for 1083 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.695778418 -347.702694169 -347.702694169 Force two-norm initial, final = 1.44539 4.66952e-06 Force max component initial, final = 1.34771 3.46231e-06 Final line search alpha, max atom move = 1 3.46231e-06 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.966 | 32.966 | 32.966 | 0.0 | 92.29 Neigh | 0.7845 | 0.7845 | 0.7845 | 0.0 | 2.20 Comm | 0.53966 | 0.53966 | 0.53966 | 0.0 | 1.51 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.022776 | 0.022776 | 0.022776 | 0.0 | 0.06 Other | | 1.408 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 747795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747795 -347.5421 -347.5421 268.55142 -331.69538 -16.999628 1154.3493 -347.5421 0 747800 -347.54705 -347.54705 -39.31995 -74.662757 -51.596734 8.29964 -347.54705 0 747900 -347.54947 -347.54947 11.625136 29.654334 -5.804308 11.025382 -347.54947 0 748000 -347.5495 -347.5495 1.8824644 9.639188 1.6696231 -5.6614178 -347.5495 0 748100 -347.5495 -347.5495 0.55784018 -0.62141099 6.5790185 -4.284087 -347.5495 0 748200 -347.54951 -347.54951 0.43856505 1.0533249 0.15534509 0.10702513 -347.54951 0 748300 -347.54951 -347.54951 -0.047473638 -0.14816889 0.1635399 -0.15779193 -347.54951 0 748400 -347.54951 -347.54951 -0.11442627 -0.10956001 -0.12427768 -0.10944111 -347.54951 0 748500 -347.54951 -347.54951 6.2482656e-05 0.00017743127 -2.2137385e-06 1.223044e-05 -347.54951 0 748600 -347.54951 -347.54951 1.720749e-06 -1.2126248e-05 -1.5332434e-05 3.2620928e-05 -347.54951 0 748700 -347.54951 -347.54951 -2.3413328e-08 -5.1742192e-08 -3.2062719e-08 1.3564927e-08 -347.54951 0 748719 -347.54951 -347.54951 1.413634e-08 1.2117857e-08 1.2575637e-08 1.7715527e-08 -347.54951 0 Loop time of 31.3113 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 = -347.542095372 -347.54950556 -347.54950556 Force two-norm initial, final = 1.52563 4.12513e-11 Force max component initial, final = 1.4139 2.16953e-11 Final line search alpha, max atom move = 1 2.16953e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.158 | 28.158 | 28.158 | 0.0 | 89.93 Neigh | 1.2231 | 1.2231 | 1.2231 | 0.0 | 3.91 Comm | 0.5945 | 0.5945 | 0.5945 | 0.0 | 1.90 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.01 Other | | 1.333 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 748719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748719 -347.49537 -347.49537 91.793976 4.0660333 -124.17814 395.49404 -347.49537 0 748800 -347.49624 -347.49624 0.23919865 3.1539527 3.2185224 -5.6548791 -347.49624 0 748900 -347.49625 -347.49625 1.471297 2.6878455 -0.061453849 1.7874993 -347.49625 0 749000 -347.49625 -347.49625 0.19646007 0.13313613 0.2863575 0.16988659 -347.49625 0 749093 -347.49625 -347.49625 0.052234127 0.046113213 0.063821929 0.046767238 -347.49625 0 Loop time of 12.6302 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.495365824 -347.496246593 -347.496246593 Force two-norm initial, final = 0.526054 0.000116761 Force max component initial, final = 0.484568 7.82092e-05 Final line search alpha, max atom move = 1 7.82092e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 90.69 Neigh | 0.39042 | 0.39042 | 0.39042 | 0.0 | 3.09 Comm | 0.29754 | 0.29754 | 0.29754 | 0.0 | 2.36 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.4868 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749093 -347.33479 -347.33479 274.39749 -342.46007 -20.550344 1186.2029 -347.33479 0 749100 -347.33996 -347.33996 224.08382 25.172886 513.9173 133.16129 -347.33996 0 749200 -347.34233 -347.34233 -0.96928899 -2.4472535 -1.4255446 0.96493117 -347.34233 0 749300 -347.34234 -347.34234 -0.21567018 -1.2683311 1.4483174 -0.82699688 -347.34234 0 749400 -347.34235 -347.34235 -0.081811862 -0.18712311 0.14561553 -0.20392801 -347.34235 0 749500 -347.34235 -347.34235 0.57628046 0.89366264 0.26827749 0.56690124 -347.34235 0 749600 -347.34235 -347.34235 -0.024124388 -0.03533216 -0.039061495 0.0020204924 -347.34235 0 749700 -347.34235 -347.34235 0.0053702033 0.0086639131 0.018770825 -0.011324128 -347.34235 0 749781 -347.34235 -347.34235 -0.0016704655 0.0010108729 -0.0011298325 -0.004892437 -347.34235 0 Loop time of 23.0834 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 = -347.334790574 -347.342345242 -347.342345242 Force two-norm initial, final = 1.56742 7.39698e-06 Force max component initial, final = 1.45352 5.99415e-06 Final line search alpha, max atom move = 1 5.99415e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.952 | 20.952 | 20.952 | 0.0 | 90.76 Neigh | 0.83953 | 0.83953 | 0.83953 | 0.0 | 3.64 Comm | 0.3941 | 0.3941 | 0.3941 | 0.0 | 1.71 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0015123 | 0.0015123 | 0.0015123 | 0.0 | 0.01 Other | | 0.8963 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 749781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749781 -347.19474 -347.19474 253.4541 -334.47582 -6.1493097 1100.9874 -347.19474 0 749800 -347.20026 -347.20026 -37.588391 -35.339 -35.899617 -41.526556 -347.20026 0 749900 -347.20112 -347.20112 -0.42199202 -2.9712304 3.9854922 -2.2802379 -347.20112 0 750000 -347.20114 -347.20114 1.5020232 0.59371675 -0.09910364 4.0114565 -347.20114 0 750100 -347.20114 -347.20114 1.3807739 3.9362305 2.0103156 -1.8042244 -347.20114 0 750200 -347.20114 -347.20114 -0.31989335 -0.27134479 -0.56643098 -0.12190428 -347.20114 0 750300 -347.20114 -347.20114 -0.28861872 -0.41602827 -0.30844773 -0.14138015 -347.20114 0 750400 -347.20114 -347.20114 0.1112127 0.046575127 0.10106564 0.18599734 -347.20114 0 750500 -347.20114 -347.20114 -0.019944523 -0.017619133 -0.011455496 -0.03075894 -347.20114 0 750600 -347.20114 -347.20114 -0.00078433026 0.0029669448 0.00028372447 -0.0056036601 -347.20114 0 750700 -347.20114 -347.20114 -0.0023294765 -0.0003641528 -0.0017765186 -0.0048477579 -347.20114 0 750800 -347.20114 -347.20114 -0.0025106528 -0.0025679379 -0.0025566989 -0.0024073217 -347.20114 0 750900 -347.20114 -347.20114 -4.6696292e-06 -9.2161155e-06 -8.3709134e-06 3.5781413e-06 -347.20114 0 751000 -347.20114 -347.20114 -9.203535e-09 5.4336148e-08 -3.881976e-09 -7.8064777e-08 -347.20114 0 751100 -347.20114 -347.20114 -3.7116306e-09 -2.9531618e-09 -3.6158728e-09 -4.5658572e-09 -347.20114 0 751128 -347.20114 -347.20114 -2.8819879e-09 -4.2392959e-09 1.7594922e-10 -4.5826169e-09 -347.20114 0 Loop time of 44.3531 on 1 procs for 1347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.194741883 -347.201141143 -347.201141143 Force two-norm initial, final = 1.45979 9.07008e-12 Force max component initial, final = 1.34954 5.61655e-12 Final line search alpha, max atom move = 1 5.61655e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.044 | 41.044 | 41.044 | 0.0 | 92.54 Neigh | 0.78306 | 0.78306 | 0.78306 | 0.0 | 1.77 Comm | 0.78326 | 0.78326 | 0.78326 | 0.0 | 1.77 Output | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.00 Modify | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 0.01 Other | | 1.74 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 751128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751128 -347.07234 -347.07234 223.61273 -305.95909 1.5615768 975.23571 -347.07234 0 751200 -347.0771 -347.0771 6.5273371 -19.610232 44.453635 -5.2613911 -347.0771 0 751300 -347.07729 -347.07729 3.5009216 -5.8562625 -0.42504327 16.784071 -347.07729 0 751400 -347.07729 -347.07729 -0.67072141 -2.442091 -4.3563142 4.7862409 -347.07729 0 751500 -347.07729 -347.07729 0.084042969 -0.024580033 0.25656268 0.020146259 -347.07729 0 751600 -347.07729 -347.07729 0.093141564 1.1962317 0.32055632 -1.2373633 -347.07729 0 751700 -347.07729 -347.07729 0.14179917 0.23671834 0.13103315 0.057646022 -347.07729 0 751800 -347.07729 -347.07729 -0.0056839317 0.025099151 0.0054191284 -0.047570074 -347.07729 0 751900 -347.07729 -347.07729 0.0019360212 0.011300142 -0.012461131 0.0069690525 -347.07729 0 752000 -347.07729 -347.07729 0.00047511295 0.0030486041 0.026109166 -0.027732431 -347.07729 0 752100 -347.07729 -347.07729 -0.0012470436 -0.012827925 0.0021239973 0.0069627966 -347.07729 0 752200 -347.07729 -347.07729 -0.0045057231 0.015683743 -0.031336127 0.0021352149 -347.07729 0 752300 -347.07729 -347.07729 -0.00013986214 -0.0029614562 -0.0013998973 0.0039417671 -347.07729 0 752400 -347.07729 -347.07729 1.2542995e-05 -8.1655236e-06 -9.4289252e-06 5.5223433e-05 -347.07729 0 752466 -347.07729 -347.07729 -9.7901232e-06 -1.4481317e-05 -1.3124411e-05 -1.7646413e-06 -347.07729 0 Loop time of 44.9871 on 1 procs for 1338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.07234004 -347.077293793 -347.077293793 Force two-norm initial, final = 1.29601 4.81098e-08 Force max component initial, final = 1.19578 1.7764e-08 Final line search alpha, max atom move = 1 1.7764e-08 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.806 | 39.806 | 39.806 | 0.0 | 88.48 Neigh | 2.0182 | 2.0182 | 2.0182 | 0.0 | 4.49 Comm | 0.93177 | 0.93177 | 0.93177 | 0.0 | 2.07 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0029235 | 0.0029235 | 0.0029235 | 0.0 | 0.01 Other | | 2.228 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 200 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 : 752466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752466 -346.97053 -346.97053 187.02476 -263.2136 5.8662433 818.42163 -346.97053 0 752500 -346.97378 -346.97378 48.740305 20.419256 97.541684 28.259975 -346.97378 0 752600 -346.97399 -346.97399 -2.890021 -5.6367995 4.2289146 -7.262178 -346.97399 0 752700 -346.97399 -346.97399 0.92476049 1.0345388 2.1437915 -0.40404879 -346.97399 0 752800 -346.97399 -346.97399 -0.1291939 1.6353305 -0.39964101 -1.6232712 -346.97399 0 752900 -346.97399 -346.97399 -0.071693571 -0.069708801 -0.1373384 -0.0080335137 -346.97399 0 753000 -346.97399 -346.97399 0.034029334 0.049553979 0.019607444 0.032926579 -346.97399 0 753100 -346.97399 -346.97399 -0.018837816 -0.028851266 -0.0080317427 -0.01963044 -346.97399 0 753200 -346.97399 -346.97399 0.0022592587 -0.014263748 0.012607143 0.0084343808 -346.97399 0 753300 -346.97399 -346.97399 0.0022687218 -0.0020549815 0.0094170726 -0.00055592563 -346.97399 0 753400 -346.97399 -346.97399 0.00015950481 -0.00095149309 0.00079685612 0.00063315141 -346.97399 0 753500 -346.97399 -346.97399 0.0012805064 0.00022009737 0.0024465625 0.0011748595 -346.97399 0 753600 -346.97399 -346.97399 -2.1221121e-08 3.6813306e-07 -4.7633691e-07 4.4540493e-08 -346.97399 0 753700 -346.97399 -346.97399 -1.1018819e-08 2.7843182e-08 -5.5044504e-08 -5.855136e-09 -346.97399 0 753800 -346.97399 -346.97399 3.6146685e-09 -9.1040747e-09 9.592467e-09 1.0355613e-08 -346.97399 0 753828 -346.97399 -346.97399 -1.2097662e-08 -1.7291811e-08 -8.3603692e-09 -1.0640807e-08 -346.97399 0 Loop time of 44.6058 on 1 procs for 1362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.970527427 -346.973991966 -346.973991966 Force two-norm initial, final = 1.08974 2.85273e-11 Force max component initial, final = 1.00378 2.1216e-11 Final line search alpha, max atom move = 1 2.1216e-11 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.305 | 41.305 | 41.305 | 0.0 | 92.60 Neigh | 0.56235 | 0.56235 | 0.56235 | 0.0 | 1.26 Comm | 0.81509 | 0.81509 | 0.81509 | 0.0 | 1.83 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.039773 | 0.039773 | 0.039773 | 0.0 | 0.09 Other | | 1.883 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 753828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753828 -346.89121 -346.89121 146.08312 -209.45842 6.7634293 640.94434 -346.89121 0 753900 -346.89329 -346.89329 -18.299157 34.751963 -75.858657 -13.790777 -346.89329 0 754000 -346.89334 -346.89334 -0.69741602 -0.60398762 -1.7955793 0.30731886 -346.89334 0 754100 -346.89334 -346.89334 -0.13075111 -0.40847188 -0.69169208 0.70791064 -346.89334 0 754200 -346.89334 -346.89334 0.68541906 1.3780373 0.93552666 -0.25730677 -346.89334 0 754300 -346.89334 -346.89334 0.052239165 0.040816749 0.088783735 0.027117012 -346.89334 0 754400 -346.89334 -346.89334 -3.7374086e-05 -0.0041255745 0.0060889855 -0.0020755333 -346.89334 0 754500 -346.89334 -346.89334 8.0217603e-05 -0.0025418619 0.0011794753 0.0016030393 -346.89334 0 754600 -346.89334 -346.89334 8.820024e-05 -6.1916016e-05 0.00024276848 8.3748253e-05 -346.89334 0 754700 -346.89334 -346.89334 -1.1703601e-07 -1.0525284e-07 -7.5955638e-08 -1.6989954e-07 -346.89334 0 754703 -346.89334 -346.89334 -5.8747555e-09 -3.2212845e-10 -1.0628506e-08 -6.6736316e-09 -346.89334 0 Loop time of 29.0978 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.891214289 -346.89333682 -346.89333682 Force two-norm initial, final = 0.854593 5.22863e-11 Force max component initial, final = 0.786299 1.30407e-11 Final line search alpha, max atom move = 1 1.30407e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.442 | 26.442 | 26.442 | 0.0 | 90.87 Neigh | 0.79375 | 0.79375 | 0.79375 | 0.0 | 2.73 Comm | 0.59353 | 0.59353 | 0.59353 | 0.0 | 2.04 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.266 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 754703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754703 -346.83558 -346.83558 103.24126 -146.86793 4.5018978 452.08982 -346.83558 0 754800 -346.83663 -346.83663 1.7022388 2.1294908 1.4102475 1.5669782 -346.83663 0 754900 -346.83664 -346.83664 0.2924966 -0.1223812 -1.1156371 2.1155081 -346.83664 0 755000 -346.83664 -346.83664 0.90721503 0.14494943 1.030862 1.5458336 -346.83664 0 755100 -346.83664 -346.83664 -0.009278409 0.11245874 -0.031934673 -0.10835929 -346.83664 0 755200 -346.83664 -346.83664 -0.034350408 -0.061261289 -0.085287021 0.043497086 -346.83664 0 755300 -346.83664 -346.83664 -0.0087145656 -0.014691065 -0.0020431015 -0.0094095301 -346.83664 0 755400 -346.83664 -346.83664 -6.8220506e-05 -7.8895279e-05 -3.7226802e-05 -8.8539437e-05 -346.83664 0 755500 -346.83664 -346.83664 2.4036188e-07 -2.6901034e-07 -3.9951843e-08 1.0300478e-06 -346.83664 0 755600 -346.83664 -346.83664 -4.8325352e-08 -7.4970141e-08 -4.3351239e-08 -2.6654675e-08 -346.83664 0 755632 -346.83664 -346.83664 3.594637e-08 3.8599335e-08 6.4083888e-08 5.1558862e-09 -346.83664 0 Loop time of 30.8118 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.83558318 -346.836644485 -346.836644485 Force two-norm initial, final = 0.602435 9.60203e-11 Force max component initial, final = 0.554722 7.86401e-11 Final line search alpha, max atom move = 1 7.86401e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.933 | 27.933 | 27.933 | 0.0 | 90.66 Neigh | 0.94287 | 0.94287 | 0.94287 | 0.0 | 3.06 Comm | 0.70952 | 0.70952 | 0.70952 | 0.0 | 2.30 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.07 Other | | 1.203 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 755632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755632 -346.80434 -346.80434 57.17621 -84.919714 3.7758727 252.67247 -346.80434 0 755700 -346.80468 -346.80468 0.044886974 -0.99414127 -0.046403837 1.175206 -346.80468 0 755800 -346.80468 -346.80468 0.1203606 2.7871534 -1.0855106 -1.340561 -346.80468 0 755900 -346.80468 -346.80468 -1.0992767 -1.2290324 -1.2615949 -0.80720293 -346.80468 0 756000 -346.80468 -346.80468 -0.14182903 -0.03961909 -0.14717519 -0.2386928 -346.80468 0 756100 -346.80468 -346.80468 -0.016466274 -0.069600722 -0.061012741 0.081214642 -346.80468 0 756200 -346.80468 -346.80468 0.01737274 -0.023254751 -0.017704917 0.093077888 -346.80468 0 756300 -346.80468 -346.80468 -0.00094602687 -0.00091499617 0.017747871 -0.019670956 -346.80468 0 756400 -346.80468 -346.80468 -1.3440713e-06 -7.006844e-05 6.83655e-05 -2.3292738e-06 -346.80468 0 756500 -346.80468 -346.80468 5.7323176e-09 1.2661939e-08 2.2277967e-08 -1.7742953e-08 -346.80468 0 756521 -346.80468 -346.80468 -5.1068109e-10 5.3383687e-09 -6.9983087e-10 -6.1705811e-09 -346.80468 0 Loop time of 29.028 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.804337665 -346.80468379 -346.80468379 Force two-norm initial, final = 0.338233 2.97263e-11 Force max component initial, final = 0.310076 7.57233e-12 Final line search alpha, max atom move = 1 7.57233e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.099 | 27.099 | 27.099 | 0.0 | 93.35 Neigh | 0.30533 | 0.30533 | 0.30533 | 0.0 | 1.05 Comm | 0.51856 | 0.51856 | 0.51856 | 0.0 | 1.79 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.018285 | 0.018285 | 0.018285 | 0.0 | 0.06 Other | | 1.086 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 756521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756521 -346.79778 -346.79778 12.824856 -17.896285 1.4120283 54.958825 -346.79778 0 756600 -346.79781 -346.79781 1.9543212 1.9679452 2.9052177 0.98980068 -346.79781 0 756700 -346.79781 -346.79781 -0.34429474 -0.019653383 0.88694685 -1.9001777 -346.79781 0 756800 -346.79781 -346.79781 0.18877175 -0.25309548 -0.08823385 0.90764458 -346.79781 0 756900 -346.79781 -346.79781 -0.018714137 -0.41668373 -0.321407 0.68194832 -346.79781 0 757000 -346.79781 -346.79781 -0.017940323 -0.025312812 -0.031993234 0.0034850769 -346.79781 0 757049 -346.79781 -346.79781 0.026274315 0.020005332 0.013590108 0.045227505 -346.79781 0 Loop time of 17.0872 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.797782689 -346.797814594 -346.797814594 Force two-norm initial, final = 0.0755388 6.65182e-05 Force max component initial, final = 0.06745 5.55067e-05 Final line search alpha, max atom move = 1 5.55067e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 94.09 Neigh | 0.049646 | 0.049646 | 0.049646 | 0.0 | 0.29 Comm | 0.21655 | 0.21655 | 0.21655 | 0.0 | 1.27 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.7428 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 757049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757049 -346.81597 -346.81597 -33.569199 46.416042 -3.2435416 -143.8801 -346.81597 0 757100 -346.81608 -346.81608 0.39194837 -3.0848212 6.4545966 -2.1939302 -346.81608 0 757200 -346.81609 -346.81609 1.4447452 0.88371561 2.2081742 1.2423457 -346.81609 0 757300 -346.81609 -346.81609 0.21490515 -0.41075435 0.43018754 0.62528224 -346.81609 0 757400 -346.81609 -346.81609 -0.021044624 -0.03696505 -0.0011924282 -0.024976394 -346.81609 0 757500 -346.81609 -346.81609 -0.18167183 -0.28937362 -0.090818103 -0.16482378 -346.81609 0 757600 -346.81609 -346.81609 -0.00081072857 -0.0020651247 8.9587083e-05 -0.00045664813 -346.81609 0 757700 -346.81609 -346.81609 -9.0314256e-05 -8.6130255e-05 -0.00011050724 -7.4305273e-05 -346.81609 0 757800 -346.81609 -346.81609 -5.4613923e-08 -2.1658885e-07 2.7018628e-07 -2.1743919e-07 -346.81609 0 757900 -346.81609 -346.81609 -1.4094616e-07 -2.1221258e-07 -8.4663393e-08 -1.2596251e-07 -346.81609 0 757942 -346.81609 -346.81609 -7.8839003e-12 -5.7819119e-09 1.2253955e-08 -6.4956952e-09 -346.81609 0 Loop time of 28.9856 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.815965842 -346.816089411 -346.816089411 Force two-norm initial, final = 0.192324 1.91436e-11 Force max component initial, final = 0.176584 1.50388e-11 Final line search alpha, max atom move = 1 1.50388e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 93.00 Neigh | 0.34783 | 0.34783 | 0.34783 | 0.0 | 1.20 Comm | 0.44944 | 0.44944 | 0.44944 | 0.0 | 1.55 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 1.23 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 757942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757942 -346.85868 -346.85868 -75.997114 110.87524 -4.2714002 -334.59518 -346.85868 0 758000 -346.85927 -346.85927 8.1395111 6.3259027 27.139739 -9.0471084 -346.85927 0 758100 -346.85928 -346.85928 -1.9149518 -0.19200277 -4.1530378 -1.3998148 -346.85928 0 758200 -346.85928 -346.85928 0.83608357 1.4512615 0.44972218 0.60726701 -346.85928 0 758300 -346.85928 -346.85928 0.00054733887 -0.0086837517 0.012772532 -0.0024467633 -346.85928 0 758400 -346.85928 -346.85928 0.012514553 0.015311076 0.015169135 0.0070634473 -346.85928 0 758500 -346.85928 -346.85928 -0.0093770274 -0.0019034046 -0.014787929 -0.011439749 -346.85928 0 758600 -346.85928 -346.85928 0.0038705573 0.0045207616 0.002061279 0.0050296313 -346.85928 0 758663 -346.85928 -346.85928 -0.00027231744 -0.00029052796 -1.9678767e-05 -0.00050674559 -346.85928 0 Loop time of 23.8788 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.858676278 -346.859284645 -346.859284645 Force two-norm initial, final = 0.446818 1.69403e-06 Force max component initial, final = 0.410631 6.21916e-07 Final line search alpha, max atom move = 1 6.21916e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.962 | 21.962 | 21.962 | 0.0 | 91.97 Neigh | 0.40146 | 0.40146 | 0.40146 | 0.0 | 1.68 Comm | 0.50286 | 0.50286 | 0.50286 | 0.0 | 2.11 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.01 Other | | 1.01 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758663 -346.92544 -346.92544 -118.36473 168.38093 -5.8279281 -517.64719 -346.92544 0 758700 -346.9268 -346.9268 37.545365 51.941837 68.093438 -7.3991794 -346.9268 0 758800 -346.92689 -346.92689 2.3314788 1.6381706 2.6822004 2.6740655 -346.92689 0 758900 -346.92689 -346.92689 1.9249431 2.7496676 3.1525519 -0.12739025 -346.92689 0 759000 -346.92689 -346.92689 0.68198195 0.78844159 0.88524535 0.37225891 -346.92689 0 759096 -346.92689 -346.92689 -0.035446649 0.13448914 -0.098780367 -0.14204872 -346.92689 0 Loop time of 14.7482 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.925435438 -346.92689009 -346.92689009 Force two-norm initial, final = 0.689804 0.000276907 Force max component initial, final = 0.635214 0.000174317 Final line search alpha, max atom move = 1 0.000174317 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.143 | 13.143 | 13.143 | 0.0 | 89.11 Neigh | 0.63135 | 0.63135 | 0.63135 | 0.0 | 4.28 Comm | 0.27675 | 0.27675 | 0.27675 | 0.0 | 1.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.01 Other | | 0.6965 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51921 ave 51921 max 51921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51921 Ave neighs/atom = 447.595 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 : 759096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759096 -347.01531 -347.01531 -157.16122 222.29731 -6.4443162 -687.33665 -347.01531 0 759100 -347.01683 -347.01683 323.3898 361.95349 654.61248 -46.396559 -347.01683 0 759200 -347.0179 -347.0179 -0.50265477 -0.37397807 18.841871 -19.975857 -347.0179 0 759300 -347.01791 -347.01791 -0.48657083 -0.13505846 0.34922969 -1.6738837 -347.01791 0 759400 -347.01791 -347.01791 1.0182568 1.8584215 1.6323662 -0.43601744 -347.01791 0 759500 -347.01791 -347.01791 0.014429735 0.17601733 -0.058524628 -0.074203501 -347.01791 0 759600 -347.01791 -347.01791 0.017114856 0.075893484 -0.012053938 -0.012494979 -347.01791 0 759700 -347.01791 -347.01791 -2.7771306e-05 -6.9988609e-05 8.848803e-06 -2.2174112e-05 -347.01791 0 759800 -347.01791 -347.01791 1.0992393e-06 7.8580984e-06 -4.7827772e-07 -4.0821029e-06 -347.01791 0 759893 -347.01791 -347.01791 7.4684083e-09 6.9036048e-09 6.8916195e-09 8.6100006e-09 -347.01791 0 Loop time of 26.3386 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.015314379 -347.017912687 -347.017912687 Force two-norm initial, final = 0.915409 1.66374e-11 Force max component initial, final = 0.843306 1.05644e-11 Final line search alpha, max atom move = 1 1.05644e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.076 | 24.076 | 24.076 | 0.0 | 91.41 Neigh | 0.81642 | 0.81642 | 0.81642 | 0.0 | 3.10 Comm | 0.42875 | 0.42875 | 0.42875 | 0.0 | 1.63 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017412 | 0.0017412 | 0.0017412 | 0.0 | 0.01 Other | | 1.015 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 759893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759893 -347.1268 -347.1268 -190.48838 266.06103 -2.6936351 -834.83253 -347.1268 0 759900 -347.12946 -347.12946 59.704377 69.45218 33.968632 75.692319 -347.12946 0 760000 -347.1307 -347.1307 1.3286519 -1.006983 -8.4296479 13.422587 -347.1307 0 760100 -347.13073 -347.13073 2.021376 4.8030893 -0.62011169 1.8811504 -347.13073 0 760200 -347.13073 -347.13073 -0.015785564 0.65788371 -0.3927407 -0.3124997 -347.13073 0 760300 -347.13073 -347.13073 -0.047112256 -0.08068556 -0.039109056 -0.021542154 -347.13073 0 760400 -347.13073 -347.13073 -0.031190802 -0.049731622 -0.033431741 -0.010409045 -347.13073 0 760500 -347.13073 -347.13073 0.002375242 0.0027480555 0.0023250099 0.0020526605 -347.13073 0 760600 -347.13073 -347.13073 -0.00017933392 0.0017629072 0.0020569071 -0.0043578161 -347.13073 0 760622 -347.13073 -347.13073 -9.7447312e-05 -0.00015596515 -3.536405e-05 -0.00010101273 -347.13073 0 Loop time of 24.3645 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.126800584 -347.130730653 -347.130730653 Force two-norm initial, final = 1.11079 3.50321e-07 Force max component initial, final = 1.02405 1.91238e-07 Final line search alpha, max atom move = 1 1.91238e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 90.90 Neigh | 0.76927 | 0.76927 | 0.76927 | 0.0 | 3.16 Comm | 0.3838 | 0.3838 | 0.3838 | 0.0 | 1.58 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.09 Other | | 1.042 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 760622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760622 -347.25749 -347.25749 -221.36834 296.13909 2.5265491 -962.77067 -347.25749 0 760700 -347.26274 -347.26274 8.3982852 8.5371991 14.630257 2.0273999 -347.26274 0 760800 -347.26281 -347.26281 -0.51812341 -0.15099147 -0.92638731 -0.47699144 -347.26281 0 760900 -347.26282 -347.26282 2.284713 1.1352099 0.58380702 5.1351219 -347.26282 0 761000 -347.26282 -347.26282 0.093895507 0.071720666 0.1475279 0.062437958 -347.26282 0 761100 -347.26282 -347.26282 0.011152691 0.045087013 0.048455435 -0.060084373 -347.26282 0 761200 -347.26282 -347.26282 -0.031717896 -0.049712631 -0.046342571 0.00090151392 -347.26282 0 761300 -347.26282 -347.26282 -3.1140395e-05 -0.00041547531 0.00027477685 4.7277281e-05 -347.26282 0 761400 -347.26282 -347.26282 -1.996628e-08 -3.2309272e-07 -3.0951382e-07 5.727077e-07 -347.26282 0 761500 -347.26282 -347.26282 -9.6257895e-09 3.8980268e-08 -2.1111809e-08 -4.6745827e-08 -347.26282 0 761520 -347.26282 -347.26282 8.1624117e-09 1.7928424e-08 -3.3205434e-10 6.8908658e-09 -347.26282 0 Loop time of 29.9148 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.257493341 -347.262815922 -347.262815922 Force two-norm initial, final = 1.2773 2.42859e-11 Force max component initial, final = 1.18068 2.19759e-11 Final line search alpha, max atom move = 1 2.19759e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.414 | 27.414 | 27.414 | 0.0 | 91.64 Neigh | 0.8988 | 0.8988 | 0.8988 | 0.0 | 3.00 Comm | 0.42842 | 0.42842 | 0.42842 | 0.0 | 1.43 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 1.171 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 761520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761520 -347.40379 -347.40379 -242.7882 313.14802 12.893673 -1054.4063 -347.40379 0 761600 -347.41023 -347.41023 3.8485503 19.7469 -16.103153 7.9019036 -347.41023 0 761700 -347.41035 -347.41035 0.082888999 -0.46530298 0.25840869 0.45556128 -347.41035 0 761800 -347.41035 -347.41035 0.63663185 0.069960565 1.5515442 0.28839082 -347.41035 0 761900 -347.41035 -347.41035 0.057469951 -0.14491118 0.15187641 0.16544462 -347.41035 0 762000 -347.41035 -347.41035 -0.15572564 -0.15821954 -0.073951468 -0.23500591 -347.41035 0 762100 -347.41035 -347.41035 0.019483517 -0.017879624 0.1177775 -0.041447329 -347.41035 0 762200 -347.41035 -347.41035 -0.0076362837 -0.0063426557 -0.0052428914 -0.011323304 -347.41035 0 762300 -347.41035 -347.41035 -0.0030023077 -0.010191939 0.0042741128 -0.0030890969 -347.41035 0 762400 -347.41035 -347.41035 -0.0018811671 0.0027272629 -0.0040552753 -0.004315489 -347.41035 0 762500 -347.41035 -347.41035 0.00029519201 -0.0015894262 0.0024867336 -1.1731315e-05 -347.41035 0 762600 -347.41035 -347.41035 -0.00053649318 -0.00052650702 -0.00058764104 -0.00049533147 -347.41035 0 762700 -347.41035 -347.41035 -4.4680532e-07 -5.9303873e-07 -3.597703e-07 -3.8760693e-07 -347.41035 0 762800 -347.41035 -347.41035 -4.5003499e-10 -3.0266778e-09 1.2932963e-09 3.832765e-10 -347.41035 0 762855 -347.41035 -347.41035 -2.3330636e-09 -5.0724586e-09 -5.3564105e-10 -1.3910912e-09 -347.41035 0 Loop time of 43.9983 on 1 procs for 1335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.403790349 -347.410348734 -347.410348734 Force two-norm initial, final = 1.39564 7.9167e-12 Force max component initial, final = 1.29267 6.21542e-12 Final line search alpha, max atom move = 1 6.21542e-12 Iterations, force evaluations = 1335 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.277 | 40.277 | 40.277 | 0.0 | 91.54 Neigh | 0.89147 | 0.89147 | 0.89147 | 0.0 | 2.03 Comm | 0.67323 | 0.67323 | 0.67323 | 0.0 | 1.53 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.023197 | 0.023197 | 0.023197 | 0.0 | 0.05 Other | | 2.133 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 762855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762855 -347.56052 -347.56052 -255.98628 308.93018 29.510586 -1106.3996 -347.56052 0 762900 -347.56754 -347.56754 37.19583 7.5246355 69.767297 34.295557 -347.56754 0 763000 -347.56789 -347.56789 0.61186478 5.3560484 5.9330755 -9.4535295 -347.56789 0 763100 -347.56791 -347.56791 0.28568808 2.937148 -4.7476897 2.6676059 -347.56791 0 763200 -347.56791 -347.56791 -0.60711952 -0.60366002 -1.1670836 -0.050614889 -347.56791 0 763300 -347.56791 -347.56791 0.72607219 0.43752195 0.34187054 1.3988241 -347.56791 0 763400 -347.56791 -347.56791 0.026949806 0.1054703 0.013288404 -0.037909289 -347.56791 0 763500 -347.56791 -347.56791 -0.036459792 0.042170473 0.087138768 -0.23868862 -347.56791 0 763600 -347.56791 -347.56791 -0.012169037 -0.00076821415 0.0099840588 -0.045722955 -347.56791 0 763618 -347.56791 -347.56791 -0.0017776799 0.00024118874 0.0057491495 -0.011323378 -347.56791 0 Loop time of 26.1589 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.560515622 -347.567909528 -347.567909528 Force two-norm initial, final = 1.45882 2.77279e-05 Force max component initial, final = 1.35598 1.38798e-05 Final line search alpha, max atom move = 1 1.38798e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.353 | 23.353 | 23.353 | 0.0 | 89.27 Neigh | 1.3805 | 1.3805 | 1.3805 | 0.0 | 5.28 Comm | 0.40987 | 0.40987 | 0.40987 | 0.0 | 1.57 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016935 | 0.0016935 | 0.0016935 | 0.0 | 0.01 Other | | 1.013 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 150 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 : 763618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763618 -347.72056 -347.72056 -259.44588 280.4688 49.797476 -1108.6039 -347.72056 0 763700 -347.72807 -347.72807 -35.069206 -57.032567 -31.440526 -16.734526 -347.72807 0 763800 -347.72815 -347.72815 0.18893712 -0.28214543 0.34779854 0.50115826 -347.72815 0 763900 -347.72816 -347.72816 1.218074 1.2544492 0.68988902 1.7098837 -347.72816 0 764000 -347.72816 -347.72816 0.084373293 0.8299388 -1.3265282 0.7497093 -347.72816 0 764100 -347.72816 -347.72816 0.080927763 -0.06833152 0.36977516 -0.058660346 -347.72816 0 764200 -347.72816 -347.72816 0.013981369 0.17165502 0.0057234934 -0.1354344 -347.72816 0 764300 -347.72816 -347.72816 -0.011512487 0.010995484 -0.0039091699 -0.041623775 -347.72816 0 764400 -347.72816 -347.72816 -0.00077924225 -0.00053648847 0.0012543297 -0.003055568 -347.72816 0 764500 -347.72816 -347.72816 1.4372472e-05 1.1073177e-05 2.4933625e-05 7.1106141e-06 -347.72816 0 764600 -347.72816 -347.72816 1.0633019e-07 -6.0385426e-08 -3.1947618e-08 4.1132361e-07 -347.72816 0 764671 -347.72816 -347.72816 -3.1038947e-09 -1.0154937e-09 -2.9358387e-09 -5.3603518e-09 -347.72816 0 Loop time of 35.3659 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.720562621 -347.728157388 -347.728157388 Force two-norm initial, final = 1.45412 1.08277e-11 Force max component initial, final = 1.35824 6.56849e-12 Final line search alpha, max atom move = 1 6.56849e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.01 | 32.01 | 32.01 | 0.0 | 90.51 Neigh | 1.1232 | 1.1232 | 1.1232 | 0.0 | 3.18 Comm | 0.47704 | 0.47704 | 0.47704 | 0.0 | 1.35 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.01 Other | | 1.753 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 764671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764671 -347.87485 -347.87485 -246.61579 227.33299 79.503632 -1046.684 -347.87485 0 764700 -347.88113 -347.88113 -81.796934 -37.681949 -279.92344 72.214582 -347.88113 0 764800 -347.88176 -347.88176 -7.0635371 -4.0203312 -11.233276 -5.9370047 -347.88176 0 764900 -347.88178 -347.88178 -2.613 -5.1554929 -3.5081253 0.82461824 -347.88178 0 765000 -347.88178 -347.88178 2.6293913 3.2195455 1.4015657 3.2670626 -347.88178 0 765100 -347.88178 -347.88178 0.27650155 0.86985177 -0.34592876 0.30558165 -347.88178 0 765200 -347.88178 -347.88178 -0.099450969 0.38580827 -0.34644825 -0.33771292 -347.88178 0 765300 -347.88178 -347.88178 -0.074853344 -0.083000716 -0.26634261 0.1247833 -347.88178 0 765400 -347.88178 -347.88178 -0.037466697 -0.062566365 -0.049275854 -0.00055787281 -347.88178 0 765500 -347.88178 -347.88178 -0.042870755 -0.066659293 -0.086564838 0.024611866 -347.88178 0 765600 -347.88178 -347.88178 -0.030614117 -0.059594436 -0.063569956 0.031322042 -347.88178 0 765700 -347.88178 -347.88178 -0.011513708 -0.018710739 -0.017998739 0.0021683537 -347.88178 0 765764 -347.88178 -347.88178 -0.0012861481 0.010199477 0.0043394271 -0.018397348 -347.88178 0 Loop time of 36.1135 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.874852309 -347.88178045 -347.88178045 Force two-norm initial, final = 1.36571 3.12752e-05 Force max component initial, final = 1.28196 2.25368e-05 Final line search alpha, max atom move = 1 2.25368e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.459 | 33.459 | 33.459 | 0.0 | 92.65 Neigh | 0.754 | 0.754 | 0.754 | 0.0 | 2.09 Comm | 0.52937 | 0.52937 | 0.52937 | 0.0 | 1.47 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 0.01 Other | | 1.369 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 87 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 : 765764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765764 -348.01259 -348.01259 -221.45862 146.51063 114.41524 -925.30172 -348.01259 0 765800 -348.01764 -348.01764 12.548872 25.608606 3.2874698 8.750539 -348.01764 0 765900 -348.01805 -348.01805 -1.7234794 -4.1396338 -1.8552744 0.82446994 -348.01805 0 766000 -348.01805 -348.01805 -1.4162596 -2.0696424 -1.4077952 -0.77134135 -348.01805 0 766100 -348.01805 -348.01805 1.0212794 0.39369105 -0.010374701 2.6805218 -348.01805 0 766200 -348.01805 -348.01805 -0.25804332 -0.70552086 -0.62119254 0.55258345 -348.01805 0 766300 -348.01805 -348.01805 0.15200316 0.22325653 0.25806311 -0.025310148 -348.01805 0 766400 -348.01805 -348.01805 0.084981202 0.11210783 0.11600449 0.026831284 -348.01805 0 766500 -348.01805 -348.01805 0.031280914 -0.039885902 0.033532352 0.10019629 -348.01805 0 766600 -348.01805 -348.01805 -0.03563514 -0.074226844 -0.057631662 0.024953086 -348.01805 0 766700 -348.01805 -348.01805 -0.028797247 -0.053052856 -0.062970326 0.029631439 -348.01805 0 766800 -348.01805 -348.01805 -0.018480226 -0.03489252 -0.046402757 0.0258546 -348.01805 0 766900 -348.01805 -348.01805 0.0055609168 0.0069790757 0.0084310992 0.0012725757 -348.01805 0 766939 -348.01805 -348.01805 0.00017443482 -3.3274778e-05 -8.7751328e-05 0.00064433057 -348.01805 0 Loop time of 38.8564 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.012588921 -348.018054052 -348.018054052 Force two-norm initial, final = 1.2006 8.99261e-07 Force max component initial, final = 1.13296 7.8908e-07 Final line search alpha, max atom move = 1 7.8908e-07 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.828 | 35.828 | 35.828 | 0.0 | 92.21 Neigh | 0.80414 | 0.80414 | 0.80414 | 0.0 | 2.07 Comm | 0.63435 | 0.63435 | 0.63435 | 0.0 | 1.63 Output | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.05 Modify | 0.0028746 | 0.0028746 | 0.0028746 | 0.0 | 0.01 Other | | 1.566 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 766939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766939 -348.12274 -348.12274 -174.80682 43.947873 157.91561 -726.28395 -348.12274 0 767000 -348.12605 -348.12605 2.4973166 -5.4700818 -5.9757542 18.937786 -348.12605 0 767100 -348.12618 -348.12618 0.96723685 -2.3593463 2.730794 2.5302629 -348.12618 0 767200 -348.12618 -348.12618 -0.070087161 0.52482319 -0.13355749 -0.60152718 -348.12618 0 767300 -348.12618 -348.12618 -0.46099422 -1.2339549 -0.065610901 -0.083416863 -348.12618 0 767400 -348.12618 -348.12618 -0.0074750969 0.016501344 0.27556665 -0.31449329 -348.12618 0 767500 -348.12618 -348.12618 -0.053716257 -0.24174269 -0.034675717 0.11526963 -348.12618 0 767600 -348.12618 -348.12618 0.11330397 0.11605847 0.13009969 0.093753753 -348.12618 0 767700 -348.12618 -348.12618 -0.0042090191 -0.018299779 0.0091090925 -0.0034363708 -348.12618 0 767800 -348.12618 -348.12618 0.0061585192 0.011774883 0.0025710658 0.0041296095 -348.12618 0 767812 -348.12618 -348.12618 0.0026333102 -0.0032126473 0.0074494049 0.0036631731 -348.12618 0 Loop time of 28.9622 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122738013 -348.12618316 -348.12618316 Force two-norm initial, final = 0.947633 1.19885e-05 Force max component initial, final = 0.889058 9.11658e-06 Final line search alpha, max atom move = 1 9.11658e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.469 | 26.469 | 26.469 | 0.0 | 91.39 Neigh | 0.84256 | 0.84256 | 0.84256 | 0.0 | 2.91 Comm | 0.56023 | 0.56023 | 0.56023 | 0.0 | 1.93 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.07 Modify | 0.022382 | 0.022382 | 0.022382 | 0.0 | 0.08 Other | | 1.048 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 767812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767812 -348.1959 -348.1959 -115.20057 -74.694452 202.41038 -473.31764 -348.1959 0 767900 -348.19737 -348.19737 -25.732929 -16.493766 -35.075422 -25.629598 -348.19737 0 768000 -348.19742 -348.19742 -4.4899963 -0.66390542 -3.4198501 -9.3862334 -348.19742 0 768100 -348.19743 -348.19743 -0.82892061 0.15633473 -0.29384167 -2.3492549 -348.19743 0 768200 -348.19743 -348.19743 -0.11828883 -0.29105824 -0.66973753 0.60592928 -348.19743 0 768300 -348.19743 -348.19743 -0.044769925 -0.080584806 -0.20442493 0.15069996 -348.19743 0 768400 -348.19743 -348.19743 -0.03490703 0.011677783 0.0040292013 -0.12042807 -348.19743 0 768500 -348.19743 -348.19743 -0.059492278 0.0042910991 0.0034934009 -0.18626133 -348.19743 0 768600 -348.19743 -348.19743 -0.0022669579 -0.00017486063 0.0010301512 -0.0076561643 -348.19743 0 768700 -348.19743 -348.19743 0.0014521043 -0.0073679191 0.0083214331 0.003402799 -348.19743 0 768743 -348.19743 -348.19743 -0.0023604629 0.0015134081 -0.0029630495 -0.0056317473 -348.19743 0 Loop time of 31.23 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.195900775 -348.197426355 -348.197426355 Force two-norm initial, final = 0.65971 9.13206e-06 Force max component initial, final = 0.579284 6.89328e-06 Final line search alpha, max atom move = 1 6.89328e-06 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 89.78 Neigh | 1.1865 | 1.1865 | 1.1865 | 0.0 | 3.80 Comm | 0.60913 | 0.60913 | 0.60913 | 0.0 | 1.95 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0021038 | 0.0021038 | 0.0021038 | 0.0 | 0.01 Other | | 1.395 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768743 -348.22694 -348.22694 -49.223628 -194.31067 243.71022 -197.07043 -348.22694 0 768800 -348.22726 -348.22726 3.5146974 -8.016589 23.028748 -4.4680668 -348.22726 0 768900 -348.22727 -348.22727 -1.6166412 -0.58382541 -5.8110818 1.5449835 -348.22727 0 769000 -348.22727 -348.22727 -1.8337843 -2.5593175 -1.0759463 -1.8660892 -348.22727 0 769100 -348.22727 -348.22727 -0.15510157 -0.13961702 -0.091324638 -0.23436305 -348.22727 0 769200 -348.22727 -348.22727 0.018175612 0.039911928 -0.0024968031 0.017111711 -348.22727 0 769300 -348.22727 -348.22727 -0.0002027384 0.015375974 -0.020606745 0.0046225566 -348.22727 0 769350 -348.22727 -348.22727 0.00080354331 -0.0012307227 0.010568447 -0.0069270939 -348.22727 0 Loop time of 19.9285 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.226941197 -348.227274509 -348.227274509 Force two-norm initial, final = 0.457779 1.73098e-05 Force max component initial, final = 0.298235 1.293e-05 Final line search alpha, max atom move = 1 1.293e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.53 | 18.53 | 18.53 | 0.0 | 92.98 Neigh | 0.37372 | 0.37372 | 0.37372 | 0.0 | 1.88 Comm | 0.13671 | 0.13671 | 0.13671 | 0.0 | 0.69 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.8866 | | | 4.45 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: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 769350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769350 -348.21656 -348.21656 16.401341 -304.79104 275.45602 78.53904 -348.21656 0 769400 -348.21671 -348.21671 -14.136358 -20.008633 -10.124991 -12.275449 -348.21671 0 769500 -348.21671 -348.21671 0.69000512 1.4082911 0.48357797 0.17814629 -348.21671 0 769600 -348.21671 -348.21671 0.17673383 0.28012519 0.21947158 0.030604719 -348.21671 0 769700 -348.21671 -348.21671 0.13763983 -0.58737976 0.090730029 0.90956923 -348.21671 0 769800 -348.21671 -348.21671 -0.011626166 0.077575121 0.059683842 -0.17213746 -348.21671 0 769900 -348.21671 -348.21671 0.0021657009 0.0017471183 -0.0030825284 0.0078325127 -348.21671 0 770000 -348.21671 -348.21671 -0.0048589647 -0.0037587314 -0.0031744812 -0.0076436814 -348.21671 0 770010 -348.21671 -348.21671 0.00010540808 0.00099104524 0.0042056163 -0.0048804373 -348.21671 0 Loop time of 21.5608 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.216556631 -348.21670824 -348.21670824 Force two-norm initial, final = 0.513257 8.04872e-06 Force max component initial, final = 0.372962 5.97189e-06 Final line search alpha, max atom move = 1 5.97189e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.119 | 20.119 | 20.119 | 0.0 | 93.31 Neigh | 0.21877 | 0.21877 | 0.21877 | 0.0 | 1.01 Comm | 0.29868 | 0.29868 | 0.29868 | 0.0 | 1.39 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.01 Other | | 0.9227 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52146 ave 52146 max 52146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52146 Ave neighs/atom = 449.534 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 : 770010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770010 -348.17107 -348.17107 73.043368 -387.91393 293.77986 313.26417 -348.17107 0 770100 -348.17182 -348.17182 14.973049 -1.3297678 18.157056 28.09186 -348.17182 0 770200 -348.17183 -348.17183 0.15586437 0.65039932 -0.36269168 0.17988546 -348.17183 0 770300 -348.17183 -348.17183 0.55184656 0.70695961 0.61722027 0.33135981 -348.17183 0 770400 -348.17183 -348.17183 -0.0068544686 -0.0070113687 -0.015775298 0.0022232606 -348.17183 0 770500 -348.17183 -348.17183 -0.00094107514 0.0045455222 0.0076221318 -0.014990879 -348.17183 0 770600 -348.17183 -348.17183 9.4443289e-05 0.00010707716 0.00015666446 1.9588245e-05 -348.17183 0 770700 -348.17183 -348.17183 4.088405e-07 -3.4573728e-07 -2.6549768e-06 4.2272356e-06 -348.17183 0 770800 -348.17183 -348.17183 -3.6006479e-09 -1.5548451e-09 -5.3466407e-09 -3.900458e-09 -348.17183 0 770900 -348.17183 -348.17183 -5.479501e-10 -4.2949024e-09 2.0192012e-09 6.3185092e-10 -348.17183 0 770914 -348.17183 -348.17183 1.39496e-09 1.872675e-09 1.1702497e-09 1.1419553e-09 -348.17183 0 Loop time of 29.5475 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.171072756 -348.171826067 -348.171826067 Force two-norm initial, final = 0.717481 3.91562e-12 Force max component initial, final = 0.474685 2.29241e-12 Final line search alpha, max atom move = 1 2.29241e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.394 | 27.394 | 27.394 | 0.0 | 92.71 Neigh | 0.36713 | 0.36713 | 0.36713 | 0.0 | 1.24 Comm | 0.46806 | 0.46806 | 0.46806 | 0.0 | 1.58 Output | 0.020798 | 0.020798 | 0.020798 | 0.0 | 0.07 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 1.295 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770914 -348.10048 -348.10048 115.75976 -437.79222 296.16499 488.90652 -348.10048 0 771000 -348.10209 -348.10209 5.6302391 4.1661228 10.869116 1.8554784 -348.10209 0 771100 -348.1021 -348.1021 0.3047428 0.84674654 -0.32034954 0.3878314 -348.1021 0 771200 -348.1021 -348.1021 0.17573928 0.55018986 0.27194449 -0.29491651 -348.1021 0 771300 -348.1021 -348.1021 -0.019152888 -0.0079466599 -0.064047986 0.014535983 -348.1021 0 771400 -348.1021 -348.1021 -0.096538359 -0.24593263 0.21542212 -0.25910457 -348.1021 0 771500 -348.1021 -348.1021 0.015799675 -0.010154675 0.052894979 0.0046587207 -348.1021 0 771565 -348.1021 -348.1021 0.008974823 -0.0042577393 0.014892396 0.016289812 -348.1021 0 Loop time of 21.4894 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.10047963 -348.10209744 -348.10209744 Force two-norm initial, final = 0.898685 2.89468e-05 Force max component initial, final = 0.598313 1.9933e-05 Final line search alpha, max atom move = 1 1.9933e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.619 | 19.619 | 19.619 | 0.0 | 91.30 Neigh | 0.57608 | 0.57608 | 0.57608 | 0.0 | 2.68 Comm | 0.30847 | 0.30847 | 0.30847 | 0.0 | 1.44 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.01 Other | | 0.9838 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 771565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771565 -348.01599 -348.01599 140.26615 -452.62999 283.28958 590.13884 -348.01599 0 771600 -348.01811 -348.01811 60.280248 59.584774 36.559469 84.696503 -348.01811 0 771700 -348.01823 -348.01823 -2.4539907 -0.95223016 -3.5723367 -2.8374051 -348.01823 0 771800 -348.01824 -348.01824 -0.3192012 0.49765378 -1.2101245 -0.24513293 -348.01824 0 771900 -348.01824 -348.01824 0.25440094 0.28020881 0.23488423 0.2481098 -348.01824 0 772000 -348.01824 -348.01824 0.29120317 0.4055142 0.048458554 0.41963676 -348.01824 0 772100 -348.01824 -348.01824 -0.021211344 -0.034656539 -0.019533388 -0.0094441042 -348.01824 0 772189 -348.01824 -348.01824 0.0024225745 0.0019980082 0.0049175288 0.00035218649 -348.01824 0 Loop time of 20.695 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.015985578 -348.018236635 -348.018236635 Force two-norm initial, final = 0.997035 6.85434e-06 Force max component initial, final = 0.722286 6.01838e-06 Final line search alpha, max atom move = 1 6.01838e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.6 | 18.6 | 18.6 | 0.0 | 89.88 Neigh | 0.5874 | 0.5874 | 0.5874 | 0.0 | 2.84 Comm | 0.50655 | 0.50655 | 0.50655 | 0.0 | 2.45 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.01 Other | | 0.9993 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 772189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772189 -347.92789 -347.92789 149.29242 -434.48851 256.30704 626.05872 -347.92789 0 772200 -347.92982 -347.92982 19.891979 11.482769 12.4707 35.722468 -347.92982 0 772300 -347.93031 -347.93031 4.0250772 -1.7387006 -3.290034 17.103966 -347.93031 0 772400 -347.93033 -347.93033 -0.66468346 -3.4188822 -2.5237628 3.9485947 -347.93033 0 772500 -347.93033 -347.93033 -0.030221333 0.10194806 -0.41416244 0.22155038 -347.93033 0 772600 -347.93033 -347.93033 -0.045240722 0.025449193 -0.090666733 -0.070504627 -347.93033 0 772700 -347.93033 -347.93033 -0.21727634 -0.11356609 -0.31092338 -0.22733957 -347.93033 0 772800 -347.93033 -347.93033 0.0014194918 0.030210442 0.0058865713 -0.031838538 -347.93033 0 772900 -347.93033 -347.93033 2.5967913e-05 2.9802109e-05 3.0322808e-08 4.8071307e-05 -347.93033 0 773000 -347.93033 -347.93033 -8.533394e-07 1.075459e-06 -3.1186488e-06 -5.1682837e-07 -347.93033 0 773069 -347.93033 -347.93033 2.7810465e-08 2.228895e-08 5.1877494e-07 -4.576325e-07 -347.93033 0 Loop time of 30.117 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.927890021 -347.930329047 -347.930329047 Force two-norm initial, final = 1.00923 8.48531e-10 Force max component initial, final = 0.766362 6.35028e-10 Final line search alpha, max atom move = 1 6.35028e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.53 | 26.53 | 26.53 | 0.0 | 88.09 Neigh | 1.575 | 1.575 | 1.575 | 0.0 | 5.23 Comm | 0.60129 | 0.60129 | 0.60129 | 0.0 | 2.00 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022401 | 0.022401 | 0.022401 | 0.0 | 0.07 Other | | 1.388 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 170 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 : 773069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773069 -347.8447 -347.8447 143.20872 -389.28497 221.17287 597.73826 -347.8447 0 773100 -347.84671 -347.84671 -34.923412 31.145099 -44.525917 -91.389419 -347.84671 0 773200 -347.84688 -347.84688 -0.89905599 -1.8106281 -0.17197072 -0.71456916 -347.84688 0 773300 -347.84688 -347.84688 -0.017375748 -0.6908906 0.2646394 0.37412395 -347.84688 0 773400 -347.84688 -347.84688 -0.45555554 -0.42771316 -0.25904952 -0.67990393 -347.84688 0 773500 -347.84688 -347.84688 0.12102767 -0.32977823 0.33481226 0.35804897 -347.84688 0 773600 -347.84688 -347.84688 -0.0023760745 -0.024172958 -0.028667953 0.045712687 -347.84688 0 773700 -347.84688 -347.84688 0.0018698114 0.011452436 -0.0065839208 0.00074091923 -347.84688 0 773800 -347.84688 -347.84688 -0.0013698503 -0.0013292319 -0.001415801 -0.001364518 -347.84688 0 773900 -347.84688 -347.84688 -8.2304158e-08 9.3870471e-08 -2.3157787e-07 -1.0920508e-07 -347.84688 0 774000 -347.84688 -347.84688 2.7819921e-09 5.6839014e-09 1.5876121e-09 1.0744627e-09 -347.84688 0 774056 -347.84688 -347.84688 1.9018696e-09 -1.0092396e-09 1.482098e-09 5.2327504e-09 -347.84688 0 Loop time of 32.6291 on 1 procs for 987 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.844703373 -347.846880133 -347.846880133 Force two-norm initial, final = 0.938649 7.37991e-12 Force max component initial, final = 0.731813 6.40583e-12 Final line search alpha, max atom move = 1 6.40583e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.076 | 30.076 | 30.076 | 0.0 | 92.18 Neigh | 0.74875 | 0.74875 | 0.74875 | 0.0 | 2.29 Comm | 0.5358 | 0.5358 | 0.5358 | 0.0 | 1.64 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.06 Modify | 0.04291 | 0.04291 | 0.04291 | 0.0 | 0.13 Other | | 1.204 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 774056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774056 -347.77286 -347.77286 124.81192 -324.69977 178.53238 520.60315 -347.77286 0 774100 -347.77443 -347.77443 20.917954 -5.726182 58.444936 10.035108 -347.77443 0 774200 -347.77449 -347.77449 0.75852769 0.38721137 -0.27737068 2.1657424 -347.77449 0 774300 -347.77449 -347.77449 -0.21686209 -0.86061138 -0.52632896 0.73635407 -347.77449 0 774400 -347.77449 -347.77449 -0.061164249 -0.27479223 0.037304065 0.053995419 -347.77449 0 774500 -347.77449 -347.77449 0.068982873 0.098646008 0.022026591 0.086276021 -347.77449 0 774514 -347.77449 -347.77449 -0.0025162402 0.020507737 0.014944989 -0.043001447 -347.77449 0 Loop time of 16.1115 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.772864022 -347.774494695 -347.774494695 Force two-norm initial, final = 0.803809 6.52614e-05 Force max component initial, final = 0.637477 5.26508e-05 Final line search alpha, max atom move = 1 5.26508e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.938 | 13.938 | 13.938 | 0.0 | 86.51 Neigh | 1.1605 | 1.1605 | 1.1605 | 0.0 | 7.20 Comm | 0.36989 | 0.36989 | 0.36989 | 0.0 | 2.30 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.6421 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 774514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774514 -347.71696 -347.71696 98.279809 -246.66931 133.34456 408.16417 -347.71696 0 774600 -347.71794 -347.71794 7.4767744 11.750675 3.4001578 7.2794906 -347.71794 0 774700 -347.71795 -347.71795 -0.20274646 -0.65632729 -0.32916002 0.37724792 -347.71795 0 774800 -347.71795 -347.71795 0.16327328 0.2496446 0.67918246 -0.43900724 -347.71795 0 774900 -347.71795 -347.71795 0.01249544 0.08440536 0.052653804 -0.099572843 -347.71795 0 775000 -347.71795 -347.71795 -0.045365776 -0.10954763 -0.17204454 0.14549484 -347.71795 0 775100 -347.71795 -347.71795 0.058402869 0.15664205 0.010478952 0.0080875997 -347.71795 0 775200 -347.71795 -347.71795 -0.037795865 0.0092078392 0.013370155 -0.13596559 -347.71795 0 775300 -347.71795 -347.71795 0.026017047 0.002804653 0.057701128 0.017545362 -347.71795 0 775400 -347.71795 -347.71795 0.0032361146 0.003304166 0.0026047409 0.003799437 -347.71795 0 775500 -347.71795 -347.71795 -9.2662073e-05 -0.00042132337 -0.0018643514 0.0020076885 -347.71795 0 775600 -347.71795 -347.71795 -4.8445435e-07 1.1125999e-05 -1.2364371e-05 -2.1499102e-07 -347.71795 0 775700 -347.71795 -347.71795 -1.2150578e-07 3.7989358e-07 7.7149742e-08 -8.2156066e-07 -347.71795 0 775746 -347.71795 -347.71795 -1.8467887e-07 -4.6268047e-08 -1.1026951e-07 -3.9749905e-07 -347.71795 0 Loop time of 40.0695 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.716958499 -347.717953349 -347.717953349 Force two-norm initial, final = 0.623251 5.13887e-10 Force max component initial, final = 0.499866 4.86775e-10 Final line search alpha, max atom move = 1 4.86775e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.374 | 37.374 | 37.374 | 0.0 | 93.27 Neigh | 0.4863 | 0.4863 | 0.4863 | 0.0 | 1.21 Comm | 0.50019 | 0.50019 | 0.50019 | 0.0 | 1.25 Output | 0.016777 | 0.016777 | 0.016777 | 0.0 | 0.04 Modify | 0.022967 | 0.022967 | 0.022967 | 0.0 | 0.06 Other | | 1.669 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 775746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775746 -347.68001 -347.68001 66.011972 -160.89557 86.101643 272.82984 -347.68001 0 775800 -347.68045 -347.68045 -10.41317 -0.59527201 -32.751542 2.1073047 -347.68045 0 775900 -347.68046 -347.68046 0.81810151 -0.40118013 0.42186824 2.4336164 -347.68046 0 776000 -347.68046 -347.68046 0.67038719 0.62170803 1.3064792 0.082974323 -347.68046 0 776100 -347.68046 -347.68046 0.24435201 0.50068384 -0.12517942 0.35755162 -347.68046 0 776200 -347.68046 -347.68046 -0.39583873 -0.1603476 -0.20699835 -0.82017022 -347.68046 0 776300 -347.68046 -347.68046 -0.0096889711 0.011001407 0.11464828 -0.1547166 -347.68046 0 776390 -347.68046 -347.68046 0.01696792 0.050304029 0.011898897 -0.011299167 -347.68046 0 Loop time of 21.2953 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.680013496 -347.680460748 -347.680460748 Force two-norm initial, final = 0.413252 6.98507e-05 Force max component initial, final = 0.334164 6.16231e-05 Final line search alpha, max atom move = 1 6.16231e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.488 | 19.488 | 19.488 | 0.0 | 91.51 Neigh | 0.39988 | 0.39988 | 0.39988 | 0.0 | 1.88 Comm | 0.34108 | 0.34108 | 0.34108 | 0.0 | 1.60 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.04218 | 0.04218 | 0.04218 | 0.0 | 0.20 Other | | 1.024 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 776390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776390 -347.66384 -347.66384 28.854624 -69.201163 37.373212 118.39182 -347.66384 0 776400 -347.66391 -347.66391 -3.3922073 -0.82911495 -1.8007356 -7.5467713 -347.66391 0 776500 -347.66393 -347.66393 0.33035084 0.95849613 0.12397035 -0.091413951 -347.66393 0 776600 -347.66393 -347.66393 -2.1105206 -1.7776426 -1.9504606 -2.6034586 -347.66393 0 776700 -347.66393 -347.66393 -0.35647182 -0.25395415 -0.52777844 -0.28768288 -347.66393 0 776800 -347.66393 -347.66393 0.032896063 0.037656534 0.022904811 0.038126845 -347.66393 0 776900 -347.66393 -347.66393 -0.022337061 -0.019871501 -0.027792173 -0.019347508 -347.66393 0 777000 -347.66393 -347.66393 -0.00016100995 -0.00053151535 -0.0011267185 0.001175204 -347.66393 0 777100 -347.66393 -347.66393 7.2207367e-08 -8.9096043e-05 0.0001136877 -2.437503e-05 -347.66393 0 777180 -347.66393 -347.66393 -9.4741838e-08 1.5329282e-08 -9.7028927e-08 -2.0252587e-07 -347.66393 0 Loop time of 25.6192 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.663838901 -347.663933979 -347.663933979 Force two-norm initial, final = 0.179648 2.77414e-10 Force max component initial, final = 0.145016 2.48067e-10 Final line search alpha, max atom move = 1 2.48067e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.872 | 23.872 | 23.872 | 0.0 | 93.18 Neigh | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.86 Comm | 0.40199 | 0.40199 | 0.40199 | 0.0 | 1.57 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.01 Other | | 1.123 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 777180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777180 -347.66917 -347.66917 -8.5132484 23.027921 -11.605579 -36.962088 -347.66917 0 777200 -347.66918 -347.66918 -0.31066962 -4.02524 -0.87395517 3.9671863 -347.66918 0 777300 -347.66919 -347.66919 -0.3461017 -1.2522267 0.47803103 -0.26410947 -347.66919 0 777400 -347.66919 -347.66919 0.42785469 1.1706496 0.027197372 0.085717052 -347.66919 0 777500 -347.66919 -347.66919 -0.14178381 -0.082108146 -0.30620024 -0.037043026 -347.66919 0 777600 -347.66919 -347.66919 0.047033177 0.032823419 0.087402003 0.020874107 -347.66919 0 777700 -347.66919 -347.66919 0.0011458682 -0.0002570318 0.04296094 -0.039266304 -347.66919 0 777800 -347.66919 -347.66919 0.015628582 0.019435882 0.012065674 0.01538419 -347.66919 0 777900 -347.66919 -347.66919 -0.0025301418 0.0054493884 0.0021133027 -0.015153117 -347.66919 0 777983 -347.66919 -347.66919 0.00033707424 0.0012157131 0.00082431104 -0.0010288014 -347.66919 0 Loop time of 25.9458 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.669168857 -347.669188346 -347.669188346 Force two-norm initial, final = 0.0586903 4.88493e-06 Force max component initial, final = 0.0452758 1.48912e-06 Final line search alpha, max atom move = 1 1.48912e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.141 | 24.141 | 24.141 | 0.0 | 93.04 Neigh | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.41 Comm | 0.33747 | 0.33747 | 0.33747 | 0.0 | 1.30 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.15 Other | | 1.322 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 Neighbor list builds = 16 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 : 777983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777983 -347.69575 -347.69575 -47.26468 110.10305 -60.154269 -191.74282 -347.69575 0 778000 -347.69594 -347.69594 5.4820456 4.9372137 4.8920452 6.616878 -347.69594 0 778100 -347.69597 -347.69597 -0.11163435 2.6452049 2.3040179 -5.2841258 -347.69597 0 778200 -347.69597 -347.69597 0.3211759 -0.090731076 1.3212298 -0.26697103 -347.69597 0 778300 -347.69597 -347.69597 -0.52452491 -1.4814677 -0.2293747 0.13726763 -347.69597 0 778400 -347.69597 -347.69597 -0.81067126 -0.72109287 -0.72831432 -0.9826066 -347.69597 0 778500 -347.69597 -347.69597 -0.063070883 -0.016920785 -0.17538627 0.0030944082 -347.69597 0 778600 -347.69597 -347.69597 0.074467815 0.1179116 0.15631397 -0.050822117 -347.69597 0 778652 -347.69597 -347.69597 -0.0079250436 -0.0069165856 -0.002781345 -0.0140772 -347.69597 0 Loop time of 22.1465 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.695746135 -347.695973066 -347.695973066 Force two-norm initial, final = 0.288691 2.39678e-05 Force max component initial, final = 0.234868 1.72438e-05 Final line search alpha, max atom move = 1 1.72438e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.609 | 20.609 | 20.609 | 0.0 | 93.06 Neigh | 0.51325 | 0.51325 | 0.51325 | 0.0 | 2.32 Comm | 0.29405 | 0.29405 | 0.29405 | 0.0 | 1.33 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.728 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 778652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778652 -347.7423 -347.7423 -80.074023 197.24135 -105.70016 -331.76325 -347.7423 0 778700 -347.74295 -347.74295 -6.0568778 1.8925592 -9.8358224 -10.22737 -347.74295 0 778800 -347.74297 -347.74297 0.281665 3.5252036 -9.4476395 6.7674309 -347.74297 0 778900 -347.74297 -347.74297 -0.17485207 -0.13692094 -0.763794 0.37615872 -347.74297 0 779000 -347.74297 -347.74297 -0.42762401 -0.72007061 -0.1947179 -0.36808351 -347.74297 0 779100 -347.74297 -347.74297 0.013077231 -0.051269772 0.032105932 0.058395534 -347.74297 0 779200 -347.74297 -347.74297 -0.0086346471 -0.0072747676 -0.009190966 -0.0094382078 -347.74297 0 779257 -347.74297 -347.74297 -0.012780643 -0.013271839 -0.021016244 -0.0040538456 -347.74297 0 Loop time of 19.9248 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.742296795 -347.74297266 -347.74297266 Force two-norm initial, final = 0.50364 3.15049e-05 Force max component initial, final = 0.406358 2.57412e-05 Final line search alpha, max atom move = 1 2.57412e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 93.47 Neigh | 0.33669 | 0.33669 | 0.33669 | 0.0 | 1.69 Comm | 0.32473 | 0.32473 | 0.32473 | 0.0 | 1.63 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013053 | 0.0013053 | 0.0013053 | 0.0 | 0.01 Other | | 0.6389 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 779257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779257 -347.80641 -347.80641 -108.49409 275.75221 -149.76967 -451.4648 -347.80641 0 779300 -347.8076 -347.8076 5.2083399 4.2230959 1.198749 10.203175 -347.8076 0 779400 -347.80767 -347.80767 -1.8285123 -1.4897323 -0.83691075 -3.1588937 -347.80767 0 779500 -347.80767 -347.80767 0.17143209 0.0822308 -1.1208869 1.5529524 -347.80767 0 779600 -347.80767 -347.80767 0.022665388 0.56250698 -0.10044794 -0.39406288 -347.80767 0 779700 -347.80767 -347.80767 -0.070644979 0.042851892 0.07787817 -0.332665 -347.80767 0 779800 -347.80767 -347.80767 0.058228642 0.10505002 0.026341345 0.04329456 -347.80767 0 779900 -347.80767 -347.80767 -0.026834704 -0.043474432 -0.021855757 -0.015173923 -347.80767 0 780000 -347.80767 -347.80767 -0.0018610321 -4.4280384e-05 -0.0030915999 -0.002447216 -347.80767 0 780100 -347.80767 -347.80767 0.00042278223 0.00038638191 -0.00020184746 0.0010838122 -347.80767 0 780200 -347.80767 -347.80767 -0.00018954586 0.00013944061 -0.0012152153 0.0005071371 -347.80767 0 780300 -347.80767 -347.80767 -0.00080874909 -4.2702705e-05 -0.0011487741 -0.0012347705 -347.80767 0 780364 -347.80767 -347.80767 4.4836648e-05 -2.1566291e-05 -7.8505318e-05 0.00023458155 -347.80767 0 Loop time of 36.217 on 1 procs for 1107 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.806406826 -347.807671139 -347.807671139 Force two-norm initial, final = 0.691643 3.33299e-07 Force max component initial, final = 0.55293 2.87323e-07 Final line search alpha, max atom move = 1 2.87323e-07 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.281 | 33.281 | 33.281 | 0.0 | 91.89 Neigh | 0.72111 | 0.72111 | 0.72111 | 0.0 | 1.99 Comm | 0.62932 | 0.62932 | 0.62932 | 0.0 | 1.74 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.01 Other | | 1.582 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 780364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780364 -347.88432 -347.88432 -129.16148 343.19552 -190.28471 -540.39524 -347.88432 0 780400 -347.88608 -347.88608 -27.435099 -10.845932 -51.789076 -19.670288 -347.88608 0 780500 -347.88617 -347.88617 0.59007514 -1.0631362 3.80214 -0.96877847 -347.88617 0 780600 -347.88617 -347.88617 -0.74080297 -1.4299827 -0.60042391 -0.1920023 -347.88617 0 780700 -347.88617 -347.88617 0.039363146 -0.2388224 0.09967798 0.25723386 -347.88617 0 780800 -347.88617 -347.88617 0.0087669055 -0.039414644 0.05316727 0.01254809 -347.88617 0 780859 -347.88617 -347.88617 -0.0074046019 0.0048728224 -0.014554362 -0.012532266 -347.88617 0 Loop time of 16.7633 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.884321358 -347.886172498 -347.886172498 Force two-norm initial, final = 0.83966 3.94348e-05 Force max component initial, final = 0.661763 1.78227e-05 Final line search alpha, max atom move = 1 1.78227e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.986 | 14.986 | 14.986 | 0.0 | 89.40 Neigh | 0.78197 | 0.78197 | 0.78197 | 0.0 | 4.66 Comm | 0.21288 | 0.21288 | 0.21288 | 0.0 | 1.27 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.041913 | 0.041913 | 0.041913 | 0.0 | 0.25 Other | | 0.7407 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 780859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780859 -347.97056 -347.97056 -141.72293 393.39805 -227.38336 -591.18349 -347.97056 0 780900 -347.97269 -347.97269 -4.8731813 -5.2301099 1.5427982 -10.932232 -347.97269 0 781000 -347.97283 -347.97283 -4.1203789 -6.9968661 -5.6951607 0.33089004 -347.97283 0 781100 -347.97283 -347.97283 -2.5070434 -2.2766178 -1.8359588 -3.4085536 -347.97283 0 781200 -347.97283 -347.97283 1.1042795 0.38297184 1.8070542 1.1228124 -347.97283 0 781300 -347.97283 -347.97283 -0.14457679 -0.16192469 -0.043480192 -0.22832549 -347.97283 0 781400 -347.97283 -347.97283 -0.03718436 -0.018603249 -0.0070221547 -0.085927675 -347.97283 0 781500 -347.97283 -347.97283 0.0024096553 0.0027751246 0.0025200525 0.0019337888 -347.97283 0 781589 -347.97283 -347.97283 -0.0035908932 -0.0031956401 -0.0029994205 -0.004577619 -347.97283 0 Loop time of 24.5506 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.97056477 -347.972830893 -347.972830893 Force two-norm initial, final = 0.936589 7.78734e-06 Force max component initial, final = 0.723849 5.60547e-06 Final line search alpha, max atom move = 1 5.60547e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.225 | 22.225 | 22.225 | 0.0 | 90.53 Neigh | 0.95358 | 0.95358 | 0.95358 | 0.0 | 3.88 Comm | 0.4379 | 0.4379 | 0.4379 | 0.0 | 1.78 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.038247 | 0.038247 | 0.038247 | 0.0 | 0.16 Other | | 0.8953 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 781589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781589 -348.05778 -348.05778 -141.19307 424.23177 -257.08351 -590.72748 -348.05778 0 781600 -348.05966 -348.05966 -34.876594 -102.05892 17.66766 -20.238523 -348.05966 0 781700 -348.06008 -348.06008 4.4158077 -1.1380093 0.36806158 14.017371 -348.06008 0 781800 -348.0601 -348.0601 0.65003823 3.0180761 -3.4589872 2.3910258 -348.0601 0 781900 -348.06011 -348.06011 -0.78152654 -0.36563271 -1.3925922 -0.58635476 -348.06011 0 782000 -348.06011 -348.06011 0.043934234 0.34212451 -0.011214364 -0.19910744 -348.06011 0 782100 -348.06011 -348.06011 -0.023706598 -0.11047734 0.021379911 0.017977631 -348.06011 0 782200 -348.06011 -348.06011 0.058089588 0.079439222 0.14686021 -0.052030669 -348.06011 0 782300 -348.06011 -348.06011 0.043562993 0.016264959 0.06100103 0.053422991 -348.06011 0 782400 -348.06011 -348.06011 0.00098096598 0.0032884236 0.0041776902 -0.0045232158 -348.06011 0 782500 -348.06011 -348.06011 -2.2032547e-09 -1.8299139e-07 2.3005872e-07 -5.3677098e-08 -348.06011 0 782523 -348.06011 -348.06011 -2.0241642e-08 -4.8092869e-08 -1.6114988e-08 3.48293e-09 -348.06011 0 Loop time of 31.3783 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 = -348.057780055 -348.060105599 -348.060105599 Force two-norm initial, final = 0.967452 7.28066e-11 Force max component initial, final = 0.723174 5.88488e-11 Final line search alpha, max atom move = 1 5.88488e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.397 | 28.397 | 28.397 | 0.0 | 90.50 Neigh | 1.2752 | 1.2752 | 1.2752 | 0.0 | 4.06 Comm | 0.60142 | 0.60142 | 0.60142 | 0.0 | 1.92 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0021164 | 0.0021164 | 0.0021164 | 0.0 | 0.01 Other | | 1.102 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782523 -348.13672 -348.13672 -125.90982 428.53688 -278.30403 -527.96231 -348.13672 0 782600 -348.13864 -348.13864 -16.18895 7.8081265 -22.886173 -33.488804 -348.13864 0 782700 -348.13865 -348.13865 -0.099148296 0.029991497 -0.70680082 0.37936443 -348.13865 0 782800 -348.13865 -348.13865 -0.060873467 -0.13240614 -0.23134607 0.18113181 -348.13865 0 782900 -348.13865 -348.13865 0.057032409 0.049722218 0.063801251 0.057573758 -348.13865 0 782924 -348.13865 -348.13865 0.13074256 0.013021776 0.23175116 0.14745475 -348.13865 0 Loop time of 13.7453 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.136718364 -348.138652064 -348.138652064 Force two-norm initial, final = 0.919145 0.000348637 Force max component initial, final = 0.646235 0.000283687 Final line search alpha, max atom move = 1 0.000283687 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 88.78 Neigh | 0.77383 | 0.77383 | 0.77383 | 0.0 | 5.63 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 1.19 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.16 Other | | 0.5824 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 782924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782924 -348.19676 -348.19676 -93.579601 404.71679 -286.52341 -398.93218 -348.19676 0 783000 -348.19792 -348.19792 -2.8613041 -13.595156 0.03279925 4.9784447 -348.19792 0 783100 -348.19793 -348.19793 1.2941236 -0.86942985 -1.9086455 6.6604462 -348.19793 0 783200 -348.19793 -348.19793 -0.88821451 -0.86772295 -2.6892282 0.89230759 -348.19793 0 783300 -348.19793 -348.19793 0.47113899 0.28930413 0.33198038 0.79213247 -348.19793 0 783400 -348.19793 -348.19793 0.098241601 -0.62782767 -0.27161012 1.1941626 -348.19793 0 783500 -348.19793 -348.19793 0.50368456 0.48121374 0.48729215 0.5425478 -348.19793 0 783600 -348.19793 -348.19793 0.71214768 0.49897766 0.6680499 0.96941548 -348.19793 0 783700 -348.19793 -348.19793 -0.037146106 0.018816155 -0.064725071 -0.065529402 -348.19793 0 783800 -348.19793 -348.19793 0.08555543 0.10430868 0.10698614 0.045371464 -348.19793 0 783900 -348.19793 -348.19793 0.13221324 0.14406123 0.25308919 -0.00051069398 -348.19793 0 783942 -348.19793 -348.19793 0.08349419 0.084281461 0.13644462 0.029756491 -348.19793 0 Loop time of 34.1137 on 1 procs for 1018 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.196757247 -348.197932767 -348.197932767 Force two-norm initial, final = 0.792266 0.000203517 Force max component initial, final = 0.495311 0.000167008 Final line search alpha, max atom move = 1 0.000167008 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.834 | 30.834 | 30.834 | 0.0 | 90.39 Neigh | 1.0841 | 1.0841 | 1.0841 | 0.0 | 3.18 Comm | 0.58366 | 0.58366 | 0.58366 | 0.0 | 1.71 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.022553 | 0.022553 | 0.022553 | 0.0 | 0.07 Other | | 1.589 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 119 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 : 783942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783942 -348.22715 -348.22715 -47.277454 344.66951 -282.88983 -203.61205 -348.22715 0 784000 -348.22753 -348.22753 1.9352004 1.2575403 4.6858124 -0.1377514 -348.22753 0 784100 -348.22754 -348.22754 0.49783166 0.72600554 1.5035198 -0.73603032 -348.22754 0 784200 -348.22754 -348.22754 -0.97525056 -1.1704244 -0.86834136 -0.88698588 -348.22754 0 784300 -348.22754 -348.22754 0.13784043 0.55828982 0.068664426 -0.21343296 -348.22754 0 784400 -348.22754 -348.22754 -0.010459446 -0.013393504 -0.01172165 -0.0062631857 -348.22754 0 784500 -348.22754 -348.22754 0.0083841408 0.023189679 0.025846011 -0.023883268 -348.22754 0 784600 -348.22754 -348.22754 -0.0047734364 -0.0016941796 -0.0016994549 -0.010926675 -348.22754 0 784700 -348.22754 -348.22754 -9.6448225e-06 -0.00013778597 0.00010667285 2.1786522e-06 -348.22754 0 784800 -348.22754 -348.22754 -1.4040916e-08 -1.6242715e-08 -5.4068807e-09 -2.0473151e-08 -348.22754 0 784900 -348.22754 -348.22754 1.0177165e-09 7.0030123e-10 1.4030618e-10 2.2125422e-09 -348.22754 0 784924 -348.22754 -348.22754 -4.3581077e-09 -1.3096085e-08 5.8011579e-09 -5.779396e-09 -348.22754 0 Loop time of 32.2297 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.227145625 -348.227539815 -348.227539815 Force two-norm initial, final = 0.604768 1.96736e-11 Force max component initial, final = 0.421781 1.60209e-11 Final line search alpha, max atom move = 1 1.60209e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.697 | 29.697 | 29.697 | 0.0 | 92.14 Neigh | 0.6316 | 0.6316 | 0.6316 | 0.0 | 1.96 Comm | 0.38647 | 0.38647 | 0.38647 | 0.0 | 1.20 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.042887 | 0.042887 | 0.042887 | 0.0 | 0.13 Other | | 1.472 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784924 -348.21921 -348.21921 14.991028 256.29299 -263.07776 51.757847 -348.21921 0 785000 -348.21933 -348.21933 -1.800661 -3.4507119 0.022751222 -1.9740223 -348.21933 0 785100 -348.21933 -348.21933 1.6641896 1.5144353 2.6838519 0.79428172 -348.21933 0 785200 -348.21933 -348.21933 0.22338149 -0.9338849 -1.0377552 2.6417846 -348.21933 0 785300 -348.21933 -348.21933 -0.42714716 0.033023486 0.079742119 -1.3942071 -348.21933 0 785400 -348.21933 -348.21933 -0.10221093 -0.24387278 -0.14184678 0.07908678 -348.21933 0 785500 -348.21933 -348.21933 0.013810487 -0.036420465 0.083719713 -0.0058677856 -348.21933 0 785600 -348.21933 -348.21933 -0.0085244916 -0.082967249 -0.066809284 0.12420306 -348.21933 0 785700 -348.21933 -348.21933 -0.037118984 0.026157584 -0.029552637 -0.1079619 -348.21933 0 785800 -348.21933 -348.21933 -0.00010288339 0.0013878633 -0.0030189214 0.0013224079 -348.21933 0 785900 -348.21933 -348.21933 -9.8070433e-07 -2.0547503e-06 -2.5660562e-07 -6.307571e-07 -348.21933 0 786000 -348.21933 -348.21933 6.1066027e-08 1.3892367e-07 1.2116523e-07 -7.6890812e-08 -348.21933 0 786015 -348.21933 -348.21933 1.2386578e-08 8.4643439e-08 -2.6332653e-09 -4.485044e-08 -348.21933 0 Loop time of 35.3753 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.219214059 -348.219329659 -348.219329659 Force two-norm initial, final = 0.455143 1.20522e-10 Force max component initial, final = 0.321919 1.03558e-10 Final line search alpha, max atom move = 1 1.03558e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.089 | 33.089 | 33.089 | 0.0 | 93.54 Neigh | 0.13626 | 0.13626 | 0.13626 | 0.0 | 0.39 Comm | 0.57943 | 0.57943 | 0.57943 | 0.0 | 1.64 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0024695 | 0.0024695 | 0.0024695 | 0.0 | 0.01 Other | | 1.568 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 786015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786015 -348.16872 -348.16872 82.626799 142.23195 -231.47736 337.12581 -348.16872 0 786100 -348.16951 -348.16951 -2.2648164 -6.5612615 -0.082534238 -0.15065354 -348.16951 0 786200 -348.16952 -348.16952 1.1654698 0.71141631 1.2924048 1.4925884 -348.16952 0 786300 -348.16952 -348.16952 -0.21926073 1.5165945 -1.9731567 -0.20121991 -348.16952 0 786400 -348.16952 -348.16952 -0.13977561 -0.057671495 0.023461157 -0.3851165 -348.16952 0 786500 -348.16952 -348.16952 0.008086745 0.003016394 -0.0031944341 0.024438275 -348.16952 0 786600 -348.16952 -348.16952 -0.0014169945 -0.0096613309 0.017344347 -0.011933999 -348.16952 0 786700 -348.16952 -348.16952 -0.0023596665 -0.004130522 0.00031640442 -0.0032648817 -348.16952 0 786715 -348.16952 -348.16952 -0.00087250096 -0.0011578098 -0.00094095948 -0.00051873357 -348.16952 0 Loop time of 23.1673 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.168723878 -348.169517156 -348.169517156 Force two-norm initial, final = 0.544703 2.53596e-06 Force max component initial, final = 0.412536 1.4168e-06 Final line search alpha, max atom move = 1 1.4168e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.267 | 21.267 | 21.267 | 0.0 | 91.80 Neigh | 0.5557 | 0.5557 | 0.5557 | 0.0 | 2.40 Comm | 0.46021 | 0.46021 | 0.46021 | 0.0 | 1.99 Output | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.09 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 0.8624 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 786715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786715 -348.07734 -348.07734 152.46468 20.068579 -190.42865 627.75411 -348.07734 0 786800 -348.07978 -348.07978 -0.35780201 -1.1730308 -2.013519 2.1131438 -348.07978 0 786900 -348.0798 -348.0798 -0.68884112 -1.3469503 0.1251128 -0.84468587 -348.0798 0 787000 -348.07981 -348.07981 -0.34663785 1.2919069 -0.70073907 -1.6310813 -348.07981 0 787100 -348.07981 -348.07981 -0.90297446 -0.58438607 -0.21185612 -1.9126812 -348.07981 0 787200 -348.07981 -348.07981 -0.0059840164 -0.010057972 -0.020301493 0.012407415 -348.07981 0 787300 -348.07981 -348.07981 -0.00078720503 0.0046066554 0.0016145341 -0.0085828046 -348.07981 0 787400 -348.07981 -348.07981 0.0042282317 0.0058255046 0.0054149283 0.0014442623 -348.07981 0 787500 -348.07981 -348.07981 -0.00077374396 -0.0023717147 0.00082270754 -0.00077222474 -348.07981 0 787600 -348.07981 -348.07981 3.7395687e-08 3.6308481e-07 4.3190092e-07 -6.8279867e-07 -348.07981 0 787634 -348.07981 -348.07981 -2.8175735e-08 -3.7971882e-08 -1.8950829e-08 -2.7604494e-08 -348.07981 0 Loop time of 30.0367 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.077335646 -348.07980565 -348.07980565 Force two-norm initial, final = 0.834835 8.40193e-11 Force max component initial, final = 0.768238 4.64783e-11 Final line search alpha, max atom move = 1 4.64783e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 90.91 Neigh | 0.57982 | 0.57982 | 0.57982 | 0.0 | 1.93 Comm | 0.61744 | 0.61744 | 0.61744 | 0.0 | 2.06 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 1.532 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787634 -347.95231 -347.95231 210.38598 -100.98814 -146.56334 878.70943 -347.95231 0 787700 -347.9569 -347.9569 17.795233 11.033206 18.212017 24.140477 -347.9569 0 787800 -347.95696 -347.95696 0.24422997 -1.4615556 -1.8310473 4.0252928 -347.95696 0 787900 -347.95696 -347.95696 -0.23574748 -0.94086564 1.4268015 -1.1931782 -347.95696 0 788000 -347.95696 -347.95696 0.060834117 0.019592502 0.20631454 -0.04340469 -347.95696 0 788100 -347.95696 -347.95696 -0.29638439 -0.39070202 -0.25935137 -0.23909977 -347.95696 0 788200 -347.95696 -347.95696 -0.18091152 -0.14627012 -0.2953827 -0.10108174 -347.95696 0 788300 -347.95696 -347.95696 -0.042223445 0.016344933 0.047783653 -0.19079892 -347.95696 0 788400 -347.95696 -347.95696 -0.086144665 -0.14350833 -0.084614826 -0.030310838 -347.95696 0 788500 -347.95696 -347.95696 -0.010965505 0.016356241 0.02006226 -0.069315016 -347.95696 0 788600 -347.95696 -347.95696 -0.10853544 -0.11310701 -0.094709415 -0.11778991 -347.95696 0 788700 -347.95696 -347.95696 -0.055390792 -0.07838764 -0.077635108 -0.010149627 -347.95696 0 788800 -347.95696 -347.95696 -0.14570853 -0.19660763 -0.2865769 0.046058935 -347.95696 0 788900 -347.95696 -347.95696 -0.18737835 -0.14688988 -0.35236203 -0.06288313 -347.95696 0 789000 -347.95696 -347.95696 -0.013214847 0.024068253 0.036936501 -0.10064929 -347.95696 0 789100 -347.95696 -347.95696 -0.033089552 -0.0016650782 0.044810252 -0.14241383 -347.95696 0 789200 -347.95696 -347.95696 -0.027064664 -0.015272623 -0.015336554 -0.050584816 -347.95696 0 789300 -347.95696 -347.95696 0.014179787 0.0023221967 0.00094285228 0.039274311 -347.95696 0 789400 -347.95696 -347.95696 0.01414928 0.011644671 0.012175864 0.018627305 -347.95696 0 789500 -347.95696 -347.95696 0.012864963 0.0045535904 0.013453898 0.020587402 -347.95696 0 789600 -347.95696 -347.95696 2.3172377e-06 2.244825e-06 2.2377484e-06 2.4691398e-06 -347.95696 0 789655 -347.95696 -347.95696 6.5871988e-08 9.6922573e-08 5.9620133e-08 4.1073257e-08 -347.95696 0 Loop time of 65.6959 on 1 procs for 2021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.952308961 -347.956963406 -347.956963406 Force two-norm initial, final = 1.14179 1.50467e-10 Force max component initial, final = 1.07552 1.18673e-10 Final line search alpha, max atom move = 1 1.18673e-10 Iterations, force evaluations = 2021 4042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.381 | 61.381 | 61.381 | 0.0 | 93.43 Neigh | 0.66032 | 0.66032 | 0.66032 | 0.0 | 1.01 Comm | 0.83764 | 0.83764 | 0.83764 | 0.0 | 1.28 Output | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.00 Modify | 0.0043714 | 0.0043714 | 0.0043714 | 0.0 | 0.01 Other | | 2.812 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 789655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789655 -347.80436 -347.80436 252.95852 -203.51418 -105.16282 1067.5526 -347.80436 0 789700 -347.81074 -347.81074 -55.430573 -24.641379 -19.293497 -122.35684 -347.81074 0 789800 -347.81099 -347.81099 -1.7345104 0.32415817 -4.1008352 -1.426854 -347.81099 0 789900 -347.81099 -347.81099 -0.61293833 -0.053608344 1.3302627 -3.1154693 -347.81099 0 790000 -347.81099 -347.81099 -0.086546182 -0.40856886 -0.23471622 0.38364654 -347.81099 0 790100 -347.81099 -347.81099 -0.20153258 0.025000381 0.16489952 -0.79449763 -347.81099 0 790200 -347.81099 -347.81099 -0.092092027 -0.20196662 -0.2472027 0.17289324 -347.81099 0 790300 -347.81099 -347.81099 -0.018935348 -0.079099941 -0.058572617 0.080866515 -347.81099 0 790400 -347.81099 -347.81099 -0.017173452 0.012234448 -0.060145241 -0.0036095637 -347.81099 0 790500 -347.81099 -347.81099 -0.0013912498 -0.0003350641 0.0015109664 -0.0053496517 -347.81099 0 790600 -347.81099 -347.81099 -0.00083972755 -0.0033410912 -0.00016799149 0.00098990003 -347.81099 0 790700 -347.81099 -347.81099 -0.0019559566 -0.0011390374 -0.0036562027 -0.0010726296 -347.81099 0 790800 -347.81099 -347.81099 0.0024004757 0.0025909995 0.0023830657 0.0022273618 -347.81099 0 790900 -347.81099 -347.81099 -0.00026535186 1.421953e-05 -1.2895357e-05 -0.00079737977 -347.81099 0 791000 -347.81099 -347.81099 2.7068395e-05 -0.00067181101 -0.00035597473 0.0011089909 -347.81099 0 791100 -347.81099 -347.81099 -0.00018568373 -0.0001889284 -0.00019132139 -0.00017680139 -347.81099 0 791165 -347.81099 -347.81099 -5.528085e-08 -5.6379045e-08 -4.3176952e-08 -6.6286553e-08 -347.81099 0 Loop time of 49.2495 on 1 procs for 1510 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.804361799 -347.810994243 -347.810994243 Force two-norm initial, final = 1.38947 1.30777e-10 Force max component initial, final = 1.30695 8.11363e-11 Final line search alpha, max atom move = 1 8.11363e-11 Iterations, force evaluations = 1510 3020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.91 | 45.91 | 45.91 | 0.0 | 93.22 Neigh | 0.58254 | 0.58254 | 0.58254 | 0.0 | 1.18 Comm | 0.79455 | 0.79455 | 0.79455 | 0.0 | 1.61 Output | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.00 Modify | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 0.01 Other | | 1.958 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791165 -347.64501 -347.64501 278.22748 -276.23115 -68.426762 1179.3404 -347.64501 0 791200 -347.65247 -347.65247 49.553411 83.355041 3.4472767 61.857914 -347.65247 0 791300 -347.65285 -347.65285 2.7325787 -3.368702 -1.1623641 12.728802 -347.65285 0 791400 -347.65286 -347.65286 1.6757071 1.2670297 1.0737997 2.6862918 -347.65286 0 791500 -347.65286 -347.65286 -0.49799324 -0.58989074 -0.0086366028 -0.89545239 -347.65286 0 791600 -347.65286 -347.65286 -0.057149165 -0.10044774 0.090471075 -0.16147083 -347.65286 0 791700 -347.65286 -347.65286 0.017531039 -0.037307344 -0.02881067 0.11871113 -347.65286 0 791800 -347.65286 -347.65286 -0.020772088 -0.0095156373 0.0086230978 -0.061423725 -347.65286 0 791820 -347.65286 -347.65286 0.043325414 0.043057502 0.035230373 0.051688368 -347.65286 0 Loop time of 22.2597 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.645011389 -347.652864038 -347.652864038 Force two-norm initial, final = 1.54258 9.33695e-05 Force max component initial, final = 1.4442 6.32855e-05 Final line search alpha, max atom move = 1 6.32855e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.772 | 19.772 | 19.772 | 0.0 | 88.82 Neigh | 1.1068 | 1.1068 | 1.1068 | 0.0 | 4.97 Comm | 0.40495 | 0.40495 | 0.40495 | 0.0 | 1.82 Output | 0.020608 | 0.020608 | 0.020608 | 0.0 | 0.09 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.954 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 791820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791820 -347.48464 -347.48464 282.98907 -324.93363 -41.879279 1215.7801 -347.48464 0 791900 -347.49264 -347.49264 -31.349442 -42.927606 6.9161222 -58.036842 -347.49264 0 792000 -347.49275 -347.49275 -0.91550458 -0.4319902 -3.8257374 1.5112139 -347.49275 0 792100 -347.49275 -347.49275 -2.8577121 -2.9593103 -3.4021286 -2.2116974 -347.49275 0 792200 -347.49275 -347.49275 -0.19987914 0.032666282 -0.14273683 -0.48956686 -347.49275 0 792300 -347.49276 -347.49276 -0.098955196 -0.084194587 -0.13551123 -0.077159769 -347.49276 0 792400 -347.49276 -347.49276 0.0630436 0.048991534 0.12685977 0.013279498 -347.49276 0 792500 -347.49276 -347.49276 -0.00084388094 0.011271972 0.0084781584 -0.022281773 -347.49276 0 792600 -347.49276 -347.49276 -0.0035349875 -0.0062720745 -0.0020372778 -0.0022956103 -347.49276 0 792700 -347.49276 -347.49276 -0.0016012185 -0.00019044775 -0.00181857 -0.0027946378 -347.49276 0 792800 -347.49276 -347.49276 -1.9162589e-05 7.8172615e-07 2.8649854e-05 -8.6919346e-05 -347.49276 0 792900 -347.49276 -347.49276 -2.2188868e-06 1.1560599e-06 -4.8119867e-06 -3.0007336e-06 -347.49276 0 792959 -347.49276 -347.49276 2.5582398e-09 4.0360595e-09 -9.6347317e-10 4.6021332e-09 -347.49276 0 Loop time of 37.7516 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.484641497 -347.492755495 -347.492755495 Force two-norm initial, final = 1.59949 3.36411e-11 Force max component initial, final = 1.48929 6.31432e-12 Final line search alpha, max atom move = 1 6.31432e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.381 | 34.381 | 34.381 | 0.0 | 91.07 Neigh | 1.0053 | 1.0053 | 1.0053 | 0.0 | 2.66 Comm | 0.64067 | 0.64067 | 0.64067 | 0.0 | 1.70 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0025032 | 0.0025032 | 0.0025032 | 0.0 | 0.01 Other | | 1.722 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 792959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792959 -347.44451 -347.44451 82.741166 3.1954521 -109.9421 354.97014 -347.44451 0 793000 -347.44519 -347.44519 0.68676136 1.3314023 2.7212682 -1.9923864 -347.44519 0 793100 -347.44522 -347.44522 1.1959334 1.3697674 3.4260218 -1.207989 -347.44522 0 793200 -347.44522 -347.44522 -0.15327335 -0.13296596 0.28752529 -0.61437938 -347.44522 0 793300 -347.44522 -347.44522 -0.46804261 -0.57193171 -0.28359777 -0.54859835 -347.44522 0 793400 -347.44522 -347.44522 0.13820962 0.22251818 0.060775472 0.13133523 -347.44522 0 793500 -347.44522 -347.44522 0.00077785563 -0.00025057224 0.00058881703 0.0019953221 -347.44522 0 793600 -347.44522 -347.44522 -0.00013403863 0.00012796072 -7.0597659e-05 -0.00045947895 -347.44522 0 793674 -347.44522 -347.44522 2.7494915e-05 -2.2911924e-05 6.9825209e-05 3.5571461e-05 -347.44522 0 Loop time of 23.7628 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.444511857 -347.445216419 -347.445216419 Force two-norm initial, final = 0.471546 1.00912e-07 Force max component initial, final = 0.434968 8.55743e-08 Final line search alpha, max atom move = 1 8.55743e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 92.21 Neigh | 0.51896 | 0.51896 | 0.51896 | 0.0 | 2.18 Comm | 0.35648 | 0.35648 | 0.35648 | 0.0 | 1.50 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.9728 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 793674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793674 -347.27943 -347.27943 282.2766 -336.29456 -41.023395 1224.1478 -347.27943 0 793700 -347.28664 -347.28664 17.295419 -47.525585 62.425384 36.986459 -347.28664 0 793800 -347.28738 -347.28738 4.7772522 2.8794969 10.273842 1.1784177 -347.28738 0 793900 -347.28739 -347.28739 0.36805944 -1.7691242 -0.518216 3.3915185 -347.28739 0 794000 -347.28739 -347.28739 -1.3801165 -0.98148094 -0.88773632 -2.2711322 -347.28739 0 794100 -347.28739 -347.28739 0.05529529 -1.3641773 0.95020282 0.57986033 -347.28739 0 794200 -347.28739 -347.28739 -0.067016477 -0.15600806 -0.027436889 -0.017604482 -347.28739 0 794300 -347.28739 -347.28739 -0.0008485256 -0.0012815329 0.0003460466 -0.0016100906 -347.28739 0 794400 -347.28739 -347.28739 -4.7223853e-05 1.9657722e-05 -0.0001145515 -4.6777778e-05 -347.28739 0 794500 -347.28739 -347.28739 -6.3492543e-09 -5.0413216e-09 -6.8196457e-09 -7.1867955e-09 -347.28739 0 794503 -347.28739 -347.28739 1.1504133e-08 4.7885544e-09 1.4007612e-08 1.5716234e-08 -347.28739 0 Loop time of 27.9543 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.279425308 -347.287389543 -347.287389543 Force two-norm initial, final = 1.61244 2.91065e-11 Force max component initial, final = 1.50018 1.92574e-11 Final line search alpha, max atom move = 1 1.92574e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.075 | 25.075 | 25.075 | 0.0 | 89.70 Neigh | 1.1339 | 1.1339 | 1.1339 | 0.0 | 4.06 Comm | 0.53946 | 0.53946 | 0.53946 | 0.0 | 1.93 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 1.204 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 794503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794503 -347.1371 -347.1371 259.11586 -327.2557 -22.652365 1127.2556 -347.1371 0 794600 -347.14372 -347.14372 -2.036514 -1.4214621 -9.6732298 4.98515 -347.14372 0 794700 -347.14374 -347.14374 0.11602234 -1.8800501 2.0174353 0.2106818 -347.14374 0 794800 -347.14374 -347.14374 -0.37835341 -1.8002983 0.98091006 -0.31567196 -347.14374 0 794900 -347.14374 -347.14374 0.031015944 0.097827222 -0.23436386 0.22958447 -347.14374 0 795000 -347.14374 -347.14374 0.00014107064 0.006470766 -0.0014823671 -0.0045651869 -347.14374 0 795100 -347.14374 -347.14374 0.002967543 0.011631373 -0.00091494038 -0.0018138039 -347.14374 0 795107 -347.14374 -347.14374 0.0011618177 -0.00056049417 0.0020563873 0.0019895599 -347.14374 0 Loop time of 20.1964 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.137097769 -347.143741815 -347.143741815 Force two-norm initial, final = 1.48954 3.72756e-06 Force max component initial, final = 1.38191 2.52155e-06 Final line search alpha, max atom move = 1 2.52155e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.46 | 18.46 | 18.46 | 0.0 | 91.40 Neigh | 0.51386 | 0.51386 | 0.51386 | 0.0 | 2.54 Comm | 0.34442 | 0.34442 | 0.34442 | 0.0 | 1.71 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0013866 | 0.0013866 | 0.0013866 | 0.0 | 0.01 Other | | 0.8764 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 795107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795107 -347.01344 -347.01344 227.41077 -298.93673 -11.247804 992.41683 -347.01344 0 795200 -347.01851 -347.01851 -10.694219 -32.797329 4.4338209 -3.7191478 -347.01851 0 795300 -347.01852 -347.01852 -1.2734269 -0.51420403 -3.3040433 -0.0020332747 -347.01852 0 795400 -347.01852 -347.01852 1.2660883 0.79889691 3.3867208 -0.38735285 -347.01852 0 795500 -347.01852 -347.01852 0.44564865 0.81964108 0.30000749 0.21729738 -347.01852 0 795600 -347.01852 -347.01852 0.092018022 0.0027468202 0.03685325 0.23645399 -347.01852 0 795700 -347.01852 -347.01852 -0.026781545 0.051035922 0.0020067737 -0.13338733 -347.01852 0 795800 -347.01852 -347.01852 0.077590825 0.049633366 0.044472901 0.13866621 -347.01852 0 795900 -347.01852 -347.01852 0.0062525056 0.010101027 0.013402974 -0.0047464844 -347.01852 0 796000 -347.01852 -347.01852 5.1475397e-05 -0.00079101047 -0.00047809449 0.0014235312 -347.01852 0 796100 -347.01852 -347.01852 -0.00075063132 -0.00055319546 -0.00031750945 -0.0013811891 -347.01852 0 796200 -347.01852 -347.01852 -4.1232371e-06 1.4921781e-05 1.2078472e-05 -3.9369965e-05 -347.01852 0 796238 -347.01852 -347.01852 1.8067247e-08 2.1181093e-08 1.7069773e-08 1.5950874e-08 -347.01852 0 Loop time of 37.0536 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.013435819 -347.018521281 -347.018521281 Force two-norm initial, final = 1.31443 8.09705e-11 Force max component initial, final = 1.217 2.59859e-11 Final line search alpha, max atom move = 1 2.59859e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.144 | 34.144 | 34.144 | 0.0 | 92.15 Neigh | 0.72814 | 0.72814 | 0.72814 | 0.0 | 1.97 Comm | 0.69705 | 0.69705 | 0.69705 | 0.0 | 1.88 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.022915 | 0.022915 | 0.022915 | 0.0 | 0.06 Other | | 1.461 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 796238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796238 -346.91107 -346.91107 188.99552 -256.79866 -4.8845521 828.66977 -346.91107 0 796300 -346.91447 -346.91447 19.447003 36.536532 24.534885 -2.730407 -346.91447 0 796400 -346.91458 -346.91458 3.0772649 3.6405061 2.7114472 2.8798415 -346.91458 0 796500 -346.91459 -346.91459 5.2096045 1.102394 3.1439481 11.382471 -346.91459 0 796600 -346.91459 -346.91459 -0.82491998 -2.3179424 -0.99699429 0.84017673 -346.91459 0 796700 -346.91459 -346.91459 0.075027312 0.03420712 0.20315742 -0.012282603 -346.91459 0 796800 -346.91459 -346.91459 0.031388494 0.051885524 0.020749955 0.021530005 -346.91459 0 796900 -346.91459 -346.91459 -0.00012507452 0.0031081827 0.0022419533 -0.0057253595 -346.91459 0 797000 -346.91459 -346.91459 -3.4026944e-05 2.7608343e-06 1.6252051e-06 -0.00010646687 -346.91459 0 797100 -346.91459 -346.91459 -3.4094544e-08 1.4638065e-07 -1.0525604e-08 -2.3813867e-07 -346.91459 0 797182 -346.91459 -346.91459 2.8532139e-09 2.8252511e-09 2.8729013e-09 2.8614894e-09 -346.91459 0 Loop time of 32.1657 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.911066342 -346.914588639 -346.914588639 Force two-norm initial, final = 1.09979 1.79013e-11 Force max component initial, final = 1.01649 4.74097e-12 Final line search alpha, max atom move = 1 4.74097e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.819 | 28.819 | 28.819 | 0.0 | 89.60 Neigh | 1.4765 | 1.4765 | 1.4765 | 0.0 | 4.59 Comm | 0.63786 | 0.63786 | 0.63786 | 0.0 | 1.98 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.01 Other | | 1.23 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797182 -346.83164 -346.83164 147.75778 -202.82695 -0.84930737 646.94961 -346.83164 0 797200 -346.83356 -346.83356 -103.33241 -153.99053 -73.62373 -82.382958 -346.83356 0 797300 -346.83378 -346.83378 -0.69578208 -2.7460819 -2.5567149 3.2154506 -346.83378 0 797400 -346.83378 -346.83378 -0.81013763 -1.2840454 -0.12025021 -1.0261173 -346.83378 0 797500 -346.83378 -346.83378 0.16431057 -0.27713357 0.34758325 0.42248204 -346.83378 0 797600 -346.83378 -346.83378 0.16498395 0.32494124 0.53351983 -0.3635092 -346.83378 0 797700 -346.83378 -346.83378 0.0038872311 -0.0017904279 -0.10794356 0.12139568 -346.83378 0 797800 -346.83378 -346.83378 0.00023455812 -8.1010681e-05 -0.0013137862 0.0020984712 -346.83378 0 797900 -346.83378 -346.83378 6.3366397e-05 0.00021107687 -9.793118e-05 7.6953504e-05 -346.83378 0 797977 -346.83378 -346.83378 1.9533871e-07 3.295549e-07 -3.9092297e-07 6.4738421e-07 -346.83378 0 Loop time of 26.0611 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.831640209 -346.833782954 -346.833782954 Force two-norm initial, final = 0.859299 1.08902e-09 Force max component initial, final = 0.793778 7.94276e-10 Final line search alpha, max atom move = 1 7.94276e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.114 | 24.114 | 24.114 | 0.0 | 92.53 Neigh | 0.4881 | 0.4881 | 0.4881 | 0.0 | 1.87 Comm | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.23 Output | 0.015385 | 0.015385 | 0.015385 | 0.0 | 0.06 Modify | 0.054708 | 0.054708 | 0.054708 | 0.0 | 0.21 Other | | 1.068 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 797977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797977 -346.7762 -346.7762 102.58748 -143.6469 -0.28983313 451.69918 -346.7762 0 798000 -346.77714 -346.77714 -2.0572499 3.9914007 -9.5260447 -0.63710571 -346.77714 0 798100 -346.77725 -346.77725 -0.63910537 -1.0958907 -0.61694338 -0.20448201 -346.77725 0 798200 -346.77726 -346.77726 -0.8961444 -0.75765863 -0.52663381 -1.4041408 -346.77726 0 798300 -346.77726 -346.77726 -0.33258768 -0.24234127 -0.2649449 -0.49047686 -346.77726 0 798400 -346.77726 -346.77726 0.025433901 -0.060990289 0.10809934 0.02919265 -346.77726 0 798500 -346.77726 -346.77726 0.0023506383 0.0001443148 0.002373875 0.0045337252 -346.77726 0 798509 -346.77726 -346.77726 0.00377098 0.0099177341 0.0016917056 -0.00029649966 -346.77726 0 Loop time of 17.6992 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.776198733 -346.777255861 -346.777255861 Force two-norm initial, final = 0.600847 1.29103e-05 Force max component initial, final = 0.554323 1.21735e-05 Final line search alpha, max atom move = 1 1.21735e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 92.45 Neigh | 0.41777 | 0.41777 | 0.41777 | 0.0 | 2.36 Comm | 0.32403 | 0.32403 | 0.32403 | 0.0 | 1.83 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.01 Other | | 0.5935 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 798509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798509 -346.74532 -346.74532 57.010922 -81.323711 0.59886503 251.75761 -346.74532 0 798600 -346.74566 -346.74566 -0.28477554 -1.9478576 0.57914822 0.51438274 -346.74566 0 798700 -346.74566 -346.74566 -0.53338685 -2.7320614 1.1630778 -0.031176965 -346.74566 0 798800 -346.74566 -346.74566 -0.90806396 -0.4568304 -1.3106338 -0.95672764 -346.74566 0 798900 -346.74566 -346.74566 0.30642364 0.30213564 0.33010804 0.28702723 -346.74566 0 799000 -346.74566 -346.74566 -0.12193499 -0.094140705 -0.11924707 -0.15241718 -346.74566 0 799100 -346.74566 -346.74566 0.067210058 0.10219726 0.13042897 -0.030996054 -346.74566 0 799200 -346.74566 -346.74566 0.046695868 0.044061026 0.065065941 0.030960638 -346.74566 0 799300 -346.74566 -346.74566 -0.03656702 -0.00070014922 -0.042374856 -0.066626056 -346.74566 0 799400 -346.74566 -346.74566 -0.00064697997 0.00043294724 -0.00046801907 -0.0019058681 -346.74566 0 799478 -346.74566 -346.74566 0.00020600554 0.00034196558 0.00015785631 0.00011819474 -346.74566 0 Loop time of 31.6258 on 1 procs for 969 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.745318551 -346.745659606 -346.745659606 Force two-norm initial, final = 0.335706 6.28142e-07 Force max component initial, final = 0.308999 4.19764e-07 Final line search alpha, max atom move = 1 4.19764e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.272 | 29.272 | 29.272 | 0.0 | 92.56 Neigh | 0.46719 | 0.46719 | 0.46719 | 0.0 | 1.48 Comm | 0.51765 | 0.51765 | 0.51765 | 0.0 | 1.64 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 1.367 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 799478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799478 -346.73927 -346.73927 11.683676 -16.622895 0.53174741 51.142177 -346.73927 0 799500 -346.7393 -346.7393 6.7418455 4.2379607 11.002311 4.9852649 -346.7393 0 799600 -346.7393 -346.7393 1.8417854 2.0336584 1.5358997 1.9557982 -346.7393 0 799700 -346.7393 -346.7393 -1.0974109 -0.68740816 -1.7998019 -0.80502248 -346.7393 0 799800 -346.7393 -346.7393 0.14358391 0.22684134 0.25012978 -0.046219409 -346.7393 0 799900 -346.7393 -346.7393 0.012151992 -0.078898972 -0.19205863 0.30741357 -346.7393 0 800000 -346.7393 -346.7393 -0.0035293739 -0.0050549954 -0.0047234615 -0.00080966468 -346.7393 0 800100 -346.7393 -346.7393 -0.00011151216 0.0074426475 0.0048067608 -0.012583945 -346.7393 0 800200 -346.7393 -346.7393 -3.6598826e-05 -5.7846719e-05 -1.6512061e-05 -3.5437699e-05 -346.7393 0 800300 -346.7393 -346.7393 4.6948398e-08 5.2043312e-08 -1.4488311e-07 2.3368499e-07 -346.7393 0 800304 -346.7393 -346.7393 1.1319712e-07 2.1293109e-07 -1.2449414e-07 2.511544e-07 -346.7393 0 Loop time of 26.6289 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.739273948 -346.739303653 -346.739303653 Force two-norm initial, final = 0.0705998 4.34319e-10 Force max component initial, final = 0.062775 3.08281e-10 Final line search alpha, max atom move = 1 3.08281e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.168 | 25.168 | 25.168 | 0.0 | 94.51 Neigh | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.40 Comm | 0.33954 | 0.33954 | 0.33954 | 0.0 | 1.28 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0017726 | 0.0017726 | 0.0017726 | 0.0 | 0.01 Other | | 1.013 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 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 : 800304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800304 -346.75809 -346.75809 -34.103143 47.781708 -0.67084514 -149.42029 -346.75809 0 800400 -346.75822 -346.75822 3.7524369 2.1148342 3.0997181 6.0427585 -346.75822 0 800500 -346.75822 -346.75822 -0.70288266 -0.16041179 -1.9533113 0.0050751332 -346.75822 0 800600 -346.75822 -346.75822 -0.61344455 -2.169445 -0.17875751 0.5078689 -346.75822 0 800700 -346.75822 -346.75822 0.30871264 -0.086964503 0.48944912 0.5236533 -346.75822 0 800800 -346.75822 -346.75822 -0.087493601 -0.31220149 -0.012083811 0.061804503 -346.75822 0 800900 -346.75822 -346.75822 -0.012473135 -0.00021358129 -0.04227716 0.0050713367 -346.75822 0 801000 -346.75822 -346.75822 -0.00015356776 -0.0025915527 -8.6784968e-05 0.0022176345 -346.75822 0 801100 -346.75822 -346.75822 1.6639972e-07 -6.9652426e-07 -9.8676647e-07 2.1824899e-06 -346.75822 0 801200 -346.75822 -346.75822 -4.0297122e-10 1.3369256e-08 4.3211754e-09 -1.8899345e-08 -346.75822 0 801258 -346.75822 -346.75822 5.2729467e-08 3.2080862e-08 9.1289417e-08 3.4818122e-08 -346.75822 0 Loop time of 30.9467 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.758085717 -346.758217519 -346.758217519 Force two-norm initial, final = 0.19949 1.31354e-10 Force max component initial, final = 0.183411 1.12052e-10 Final line search alpha, max atom move = 1 1.12052e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.889 | 28.889 | 28.889 | 0.0 | 93.35 Neigh | 0.28003 | 0.28003 | 0.28003 | 0.0 | 0.90 Comm | 0.55602 | 0.55602 | 0.55602 | 0.0 | 1.80 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0020638 | 0.0020638 | 0.0020638 | 0.0 | 0.01 Other | | 1.219 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 801258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801258 -346.80157 -346.80157 -77.44405 110.10484 -0.80647684 -341.63051 -346.80157 0 801300 -346.80218 -346.80218 19.562214 12.394744 16.01549 30.276409 -346.80218 0 801400 -346.8022 -346.8022 -0.5746166 -2.6252915 0.46653425 0.43490746 -346.8022 0 801500 -346.8022 -346.8022 -0.41426965 0.46199582 -1.2366222 -0.46818259 -346.8022 0 801600 -346.8022 -346.8022 -0.59508124 -0.8423354 -0.24347832 -0.69943 -346.8022 0 801700 -346.8022 -346.8022 -0.13036364 -0.11128784 -0.13555282 -0.14425026 -346.8022 0 801800 -346.8022 -346.8022 -0.010958683 -0.12073184 -0.058216889 0.14607268 -346.8022 0 801900 -346.8022 -346.8022 0.096080907 0.094733081 0.12780405 0.065705596 -346.8022 0 802000 -346.8022 -346.8022 -0.0083155032 -0.019781751 0.0036640393 -0.0088287974 -346.8022 0 802100 -346.8022 -346.8022 -0.0035812016 -0.011550921 0.0043599814 -0.0035526653 -346.8022 0 802200 -346.8022 -346.8022 -0.011799763 -0.020311713 -0.0091844888 -0.0059030865 -346.8022 0 802300 -346.8022 -346.8022 -0.0024038603 -0.0024611699 -0.0029455165 -0.0018048945 -346.8022 0 802400 -346.8022 -346.8022 -2.1947623e-08 -2.4888448e-07 -3.604536e-07 5.4349521e-07 -346.8022 0 802492 -346.8022 -346.8022 -8.5104367e-09 4.9894304e-09 -2.150042e-08 -9.0203207e-09 -346.8022 0 Loop time of 40.4228 on 1 procs for 1234 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.801572609 -346.802204898 -346.802204898 Force two-norm initial, final = 0.455069 3.00154e-11 Force max component initial, final = 0.419325 2.6388e-11 Final line search alpha, max atom move = 1 2.6388e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.09 | 37.09 | 37.09 | 0.0 | 91.76 Neigh | 0.73142 | 0.73142 | 0.73142 | 0.0 | 1.81 Comm | 0.73514 | 0.73514 | 0.73514 | 0.0 | 1.82 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.01 Other | | 1.863 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802492 -346.86932 -346.86932 -121.08878 165.54944 -0.073695519 -528.74207 -346.86932 0 802500 -346.87035 -346.87035 -15.002936 -33.470246 20.451674 -31.990235 -346.87035 0 802600 -346.87081 -346.87081 -1.2817881 0.14401735 -11.025013 7.0356311 -346.87081 0 802700 -346.87082 -346.87082 0.069831666 0.89170279 -0.37104269 -0.31116511 -346.87082 0 802800 -346.87082 -346.87082 0.39820155 1.5212116 0.076425451 -0.40303246 -346.87082 0 802900 -346.87082 -346.87082 0.037277511 0.031576733 0.045443456 0.034812344 -346.87082 0 803000 -346.87082 -346.87082 -0.0099303875 -0.011670033 -0.0081597249 -0.0099614044 -346.87082 0 803100 -346.87082 -346.87082 0.0012578355 -0.001867302 -0.003852357 0.0094931655 -346.87082 0 803200 -346.87082 -346.87082 4.0260655e-07 -2.6657389e-06 -2.5166012e-06 6.3901598e-06 -346.87082 0 803300 -346.87082 -346.87082 -3.9254735e-08 -7.9195046e-08 -1.6207935e-07 1.2351019e-07 -346.87082 0 803305 -346.87082 -346.87082 1.7818016e-08 -2.3652912e-09 2.3646092e-08 3.2173248e-08 -346.87082 0 Loop time of 27.3934 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 = -346.869317405 -346.870823931 -346.870823931 Force two-norm initial, final = 0.70212 5.78312e-11 Force max component initial, final = 0.64892 3.94873e-11 Final line search alpha, max atom move = 1 3.94873e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.702 | 24.702 | 24.702 | 0.0 | 90.18 Neigh | 0.91273 | 0.91273 | 0.91273 | 0.0 | 3.33 Comm | 0.5972 | 0.5972 | 0.5972 | 0.0 | 2.18 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0018098 | 0.0018098 | 0.0018098 | 0.0 | 0.01 Other | | 1.179 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51905 ave 51905 max 51905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51905 Ave neighs/atom = 447.457 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 : 803305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803305 -346.96051 -346.96051 -159.23945 219.0711 3.054606 -699.84406 -346.96051 0 803400 -346.96315 -346.96315 -5.6871827 1.6602682 -15.08517 -3.6366459 -346.96315 0 803500 -346.96318 -346.96318 0.51071612 2.9156836 3.7354239 -5.1189591 -346.96318 0 803600 -346.96319 -346.96319 -2.9781878 -5.3224093 -5.5308703 1.9187162 -346.96319 0 803700 -346.96319 -346.96319 2.4267182 3.0370756 1.9437886 2.2992904 -346.96319 0 803800 -346.96319 -346.96319 0.057997993 -0.18832108 -0.091615864 0.45393092 -346.96319 0 803900 -346.96319 -346.96319 -0.0077074393 0.0050347134 -0.0047241299 -0.023432902 -346.96319 0 804000 -346.96319 -346.96319 0.0095458428 0.0063025966 0.0097560816 0.01257885 -346.96319 0 804100 -346.96319 -346.96319 2.946844e-06 5.2126422e-06 6.0815913e-06 -2.4537016e-06 -346.96319 0 804185 -346.96319 -346.96319 -1.1801072e-08 -1.0925475e-08 -7.7261845e-09 -1.6751556e-08 -346.96319 0 Loop time of 30.4547 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.960506494 -346.963189325 -346.963189325 Force two-norm initial, final = 0.929425 3.49266e-11 Force max component initial, final = 0.858767 2.05567e-11 Final line search alpha, max atom move = 1 2.05567e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.71 | 26.71 | 26.71 | 0.0 | 87.70 Neigh | 2.0361 | 2.0361 | 2.0361 | 0.0 | 6.69 Comm | 0.55544 | 0.55544 | 0.55544 | 0.0 | 1.82 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.07 Other | | 1.131 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 198 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 : 804185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804185 -347.07378 -347.07378 -196.05945 259.18205 7.6826327 -855.04305 -347.07378 0 804200 -347.07728 -347.07728 -23.5393 -65.44962 121.03679 -126.20507 -347.07728 0 804300 -347.07783 -347.07783 -24.704341 -28.317966 -31.417741 -14.377316 -347.07783 0 804400 -347.07786 -347.07786 1.6796611 1.6141155 1.7703696 1.6544981 -347.07786 0 804500 -347.07786 -347.07786 -1.1377188 -0.93099489 -1.9262098 -0.55595178 -347.07786 0 804600 -347.07786 -347.07786 -0.073393282 -0.048998783 0.37132077 -0.54250184 -347.07786 0 804700 -347.07786 -347.07786 0.093786829 0.033774489 0.126009 0.12157699 -347.07786 0 804800 -347.07786 -347.07786 -0.0050622096 -0.034361126 -0.013936088 0.033110585 -347.07786 0 804900 -347.07786 -347.07786 -0.004693898 0.0019618062 -0.014133008 -0.0019104926 -347.07786 0 804985 -347.07786 -347.07786 0.0007680223 2.3448071e-05 0.0014029395 0.00087767937 -347.07786 0 Loop time of 26.4952 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.073779509 -347.077861307 -347.077861307 Force two-norm initial, final = 1.13273 2.18669e-06 Force max component initial, final = 1.04898 1.7208e-06 Final line search alpha, max atom move = 1 1.7208e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.9 | 23.9 | 23.9 | 0.0 | 90.21 Neigh | 0.86003 | 0.86003 | 0.86003 | 0.0 | 3.25 Comm | 0.49174 | 0.49174 | 0.49174 | 0.0 | 1.86 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.00 Modify | 0.0017257 | 0.0017257 | 0.0017257 | 0.0 | 0.01 Other | | 1.241 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 84 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 : 804985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804985 -347.207 -347.207 -225.62997 291.55187 16.846886 -985.28868 -347.207 0 805000 -347.21173 -347.21173 -11.877442 -18.870618 -5.8285641 -10.933142 -347.21173 0 805100 -347.21254 -347.21254 1.4439449 -1.0026142 0.3215223 5.0129266 -347.21254 0 805200 -347.21254 -347.21254 0.15735355 0.0021550556 2.3763229 -1.9064173 -347.21254 0 805300 -347.21254 -347.21254 1.3427926 2.0981148 1.8217164 0.10854666 -347.21254 0 805400 -347.21254 -347.21254 0.32909018 0.21862255 0.27257515 0.49607283 -347.21254 0 805500 -347.21254 -347.21254 0.13062434 0.13372249 0.19868665 0.059463865 -347.21254 0 805600 -347.21254 -347.21254 -0.081683699 -0.044107885 -0.056078482 -0.14486473 -347.21254 0 805700 -347.21254 -347.21254 -0.0016071274 -0.0015640185 -0.0013228205 -0.0019345431 -347.21254 0 805800 -347.21254 -347.21254 1.9781523e-06 -1.4311188e-05 -8.30378e-06 2.8549425e-05 -347.21254 0 805833 -347.21254 -347.21254 3.4951321e-08 1.437416e-07 1.814575e-07 -2.2034514e-07 -347.21254 0 Loop time of 28.2013 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.206995271 -347.212541813 -347.212541813 Force two-norm initial, final = 1.30331 6.18515e-10 Force max component initial, final = 1.20844 2.70276e-10 Final line search alpha, max atom move = 1 2.70276e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.575 | 25.575 | 25.575 | 0.0 | 90.69 Neigh | 0.90958 | 0.90958 | 0.90958 | 0.0 | 3.23 Comm | 0.44994 | 0.44994 | 0.44994 | 0.0 | 1.60 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.01 Other | | 1.264 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 805833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805833 -347.35686 -347.35686 -249.81995 306.40885 29.524618 -1085.3933 -347.35686 0 805900 -347.36351 -347.36351 -33.360693 -7.4530704 7.1945227 -99.82353 -347.36351 0 806000 -347.36374 -347.36374 -1.6183023 -6.9812489 -6.1257563 8.2520984 -347.36374 0 806100 -347.36375 -347.36375 1.0823568 0.42002713 0.40446836 2.4225748 -347.36375 0 806200 -347.36375 -347.36375 -0.69701037 -0.58814304 -2.410708 0.90781994 -347.36375 0 806300 -347.36375 -347.36375 -1.3130384 -1.2893655 -1.8515954 -0.79815417 -347.36375 0 806400 -347.36375 -347.36375 -0.25908983 -0.34075392 -0.49683791 0.06032236 -347.36375 0 806500 -347.36375 -347.36375 -0.048857808 0.043729014 0.01212793 -0.20243037 -347.36375 0 806600 -347.36375 -347.36375 0.024506996 0.020569738 0.042484049 0.010467202 -347.36375 0 806676 -347.36375 -347.36375 0.017815413 0.0063336536 0.0045107297 0.042601855 -347.36375 0 Loop time of 28.5032 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.35685508 -347.363752775 -347.363752775 Force two-norm initial, final = 1.43154 5.73307e-05 Force max component initial, final = 1.33081 5.22409e-05 Final line search alpha, max atom move = 1 5.22409e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.824 | 25.824 | 25.824 | 0.0 | 90.60 Neigh | 1.2317 | 1.2317 | 1.2317 | 0.0 | 4.32 Comm | 0.42236 | 0.42236 | 0.42236 | 0.0 | 1.48 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.08 Other | | 1.002 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 806676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806676 -347.51854 -347.51854 -265.67346 301.99124 47.424618 -1146.4362 -347.51854 0 806700 -347.52563 -347.52563 138.17919 -144.75339 125.36292 433.92804 -347.52563 0 806800 -347.52643 -347.52643 -5.5979206 -31.337404 -4.3377423 18.881384 -347.52643 0 806900 -347.52643 -347.52643 -1.4089422 -1.5052102 -1.7662144 -0.95540192 -347.52643 0 807000 -347.52643 -347.52643 -0.20060175 -0.60814795 0.20745968 -0.201117 -347.52643 0 807100 -347.52643 -347.52643 -0.18327618 0.21778632 -0.36108786 -0.40652699 -347.52643 0 807200 -347.52643 -347.52643 -0.039319533 -0.022366612 -0.042520968 -0.053071019 -347.52643 0 807280 -347.52643 -347.52643 -0.00099448484 -0.0010704975 -0.0015977246 -0.00031523241 -347.52643 0 Loop time of 20.4286 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.518544051 -347.526433848 -347.526433848 Force two-norm initial, final = 1.50642 3.77907e-06 Force max component initial, final = 1.40519 1.9578e-06 Final line search alpha, max atom move = 1 1.9578e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18 | 18 | 18 | 0.0 | 88.11 Neigh | 1.0376 | 1.0376 | 1.0376 | 0.0 | 5.08 Comm | 0.4075 | 0.4075 | 0.4075 | 0.0 | 1.99 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.01 Other | | 0.9823 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807280 -347.68539 -347.68539 -270.31151 273.43164 72.22024 -1156.5864 -347.68539 0 807300 -347.6926 -347.6926 -149.63218 -174.89217 -202.18409 -71.820295 -347.6926 0 807400 -347.69362 -347.69362 -5.003191 -2.8655598 4.7097795 -16.853793 -347.69362 0 807500 -347.69364 -347.69364 -1.135433 -5.7980782 0.067282648 2.3244964 -347.69364 0 807600 -347.69364 -347.69364 -0.24332612 0.63953269 -4.3334388 2.9639278 -347.69364 0 807700 -347.69364 -347.69364 0.2909918 0.19622554 0.33791661 0.33883324 -347.69364 0 807800 -347.69364 -347.69364 -0.14281621 0.26270974 -0.19572567 -0.49543271 -347.69364 0 807900 -347.69364 -347.69364 -0.10078887 -0.07337212 -0.090888625 -0.13810588 -347.69364 0 808000 -347.69364 -347.69364 -0.25917195 -0.50788241 0.0036515378 -0.27328498 -347.69364 0 808100 -347.69364 -347.69364 -0.0040313529 -0.0013171949 -0.0037822954 -0.0069945685 -347.69364 0 808200 -347.69364 -347.69364 -8.2099786e-05 -1.6209471e-05 -0.00010035592 -0.00012973397 -347.69364 0 808300 -347.69364 -347.69364 -1.8433668e-05 2.6679732e-05 -8.6967239e-05 4.9865024e-06 -347.69364 0 808348 -347.69364 -347.69364 -5.8202597e-07 4.6927608e-07 6.5634587e-07 -2.8716998e-06 -347.69364 0 Loop time of 36.1172 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.685389969 -347.693642038 -347.693642038 Force two-norm initial, final = 1.51295 3.67109e-09 Force max component initial, final = 1.41714 3.51924e-09 Final line search alpha, max atom move = 1 3.51924e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.706 | 32.706 | 32.706 | 0.0 | 90.55 Neigh | 1.5694 | 1.5694 | 1.5694 | 0.0 | 4.35 Comm | 0.45213 | 0.45213 | 0.45213 | 0.0 | 1.25 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.022733 | 0.022733 | 0.022733 | 0.0 | 0.06 Other | | 1.367 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808348 -347.84869 -347.84869 -260.68448 221.13921 104.92683 -1108.1195 -347.84869 0 808400 -347.85587 -347.85587 -2.2836162 18.006747 44.467974 -69.32557 -347.85587 0 808500 -347.85643 -347.85643 33.392423 42.043526 4.5512744 53.582468 -347.85643 0 808600 -347.85645 -347.85645 0.62351718 1.1737046 -0.36491307 1.06176 -347.85645 0 808700 -347.85645 -347.85645 0.14321972 -0.11860167 0.44866127 0.09959955 -347.85645 0 808800 -347.85645 -347.85645 0.714367 1.2389966 0.92420241 -0.020098008 -347.85645 0 808900 -347.85645 -347.85645 -0.097307427 -0.15225878 -0.13157709 -0.0080864133 -347.85645 0 809000 -347.85645 -347.85645 -0.090181495 -0.1294462 -0.034689244 -0.10640904 -347.85645 0 809100 -347.85645 -347.85645 -0.05041396 -0.090542712 -0.087300415 0.026601248 -347.85645 0 809200 -347.85645 -347.85645 -0.044083657 -0.043185414 -0.041991545 -0.047074013 -347.85645 0 809230 -347.85645 -347.85645 -0.011172129 -0.062939326 -0.0035543429 0.032977282 -347.85645 0 Loop time of 30.0948 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.848690379 -347.856450379 -347.856450379 Force two-norm initial, final = 1.44321 8.75455e-05 Force max component initial, final = 1.35729 7.70516e-05 Final line search alpha, max atom move = 1 7.70516e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.816 | 26.816 | 26.816 | 0.0 | 89.10 Neigh | 1.3379 | 1.3379 | 1.3379 | 0.0 | 4.45 Comm | 0.51919 | 0.51919 | 0.51919 | 0.0 | 1.73 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.02227 | 0.02227 | 0.02227 | 0.0 | 0.07 Other | | 1.399 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 157 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 : 809230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809230 -347.99794 -347.99794 -237.55227 141.52707 144.15909 -998.34299 -347.99794 0 809300 -348.00423 -348.00423 -2.6422364 -42.43521 42.687127 -8.1786267 -348.00423 0 809400 -348.00433 -348.00433 -1.085118 -0.81193303 -1.5727445 -0.87067628 -348.00433 0 809500 -348.00433 -348.00433 0.24500061 -0.13040071 0.37839657 0.48700596 -348.00433 0 809600 -348.00433 -348.00433 -0.054844245 -0.1790952 -0.11367575 0.12823822 -348.00433 0 809700 -348.00433 -348.00433 -0.041814095 0.018514284 0.069889726 -0.21384629 -348.00433 0 809800 -348.00433 -348.00433 -0.050949605 0.0021493794 0.011346872 -0.16634507 -348.00433 0 809871 -348.00433 -348.00433 -0.079235189 -0.12384069 -0.12584817 0.011983291 -348.00433 0 Loop time of 21.4248 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.997935099 -348.004329479 -348.004329479 Force two-norm initial, final = 1.29597 0.000217173 Force max component initial, final = 1.22245 0.000154052 Final line search alpha, max atom move = 1 0.000154052 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 91.48 Neigh | 0.64577 | 0.64577 | 0.64577 | 0.0 | 3.01 Comm | 0.44889 | 0.44889 | 0.44889 | 0.0 | 2.10 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001461 | 0.001461 | 0.001461 | 0.0 | 0.01 Other | | 0.7293 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 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 : 809871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809871 -348.12198 -348.12198 -195.65178 38.706045 188.46151 -814.1229 -348.12198 0 809900 -348.12592 -348.12592 -4.6057438 8.2947167 1.0211032 -23.133051 -348.12592 0 810000 -348.12632 -348.12632 2.0161271 1.7525139 1.7405532 2.5553142 -348.12632 0 810100 -348.12633 -348.12633 0.00104921 -0.48988972 1.1452673 -0.65222992 -348.12633 0 810200 -348.12633 -348.12633 -0.72710581 -2.3150893 -1.1521589 1.2859308 -348.12633 0 810300 -348.12633 -348.12633 0.1002226 0.17871862 0.49730818 -0.375359 -348.12633 0 810338 -348.12633 -348.12633 0.021013012 0.024424212 -0.00082968256 0.039444507 -348.12633 0 Loop time of 15.9437 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.121975752 -348.126326443 -348.126326443 Force two-norm initial, final = 1.06466 9.3966e-05 Force max component initial, final = 0.996608 4.82941e-05 Final line search alpha, max atom move = 1 4.82941e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 87.40 Neigh | 1.0349 | 1.0349 | 1.0349 | 0.0 | 6.49 Comm | 0.31783 | 0.31783 | 0.31783 | 0.0 | 1.99 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.13 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.01 Other | | 0.6351 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 810338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810338 -348.2108 -348.2108 -141.05995 -80.538092 235.12153 -577.76328 -348.2108 0 810400 -348.21291 -348.21291 0.73363622 16.960671 -12.699239 -2.0605234 -348.21291 0 810500 -348.21303 -348.21303 -4.4790234 -1.2932691 -4.9185 -7.2253012 -348.21303 0 810600 -348.21303 -348.21303 -0.035995524 0.35923688 0.70941931 -1.1766428 -348.21303 0 810700 -348.21303 -348.21303 0.035421022 0.087475084 0.046227236 -0.027439254 -348.21303 0 810800 -348.21303 -348.21303 0.24077349 0.5884475 0.20780238 -0.073929398 -348.21303 0 810900 -348.21303 -348.21303 0.068175888 0.15171842 0.10720351 -0.054394262 -348.21303 0 811000 -348.21303 -348.21303 0.093343774 0.13705016 0.13592203 0.0070591261 -348.21303 0 811100 -348.21303 -348.21303 -0.013648148 -0.0039378425 -0.037447045 0.00044044359 -348.21303 0 811200 -348.21303 -348.21303 0.0012169957 -0.0017616978 -0.012525687 0.017938372 -348.21303 0 811266 -348.21303 -348.21303 -0.001025252 0.0038232163 -0.0081977497 0.0012987775 -348.21303 0 Loop time of 31.0532 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.210799795 -348.213034569 -348.213034569 Force two-norm initial, final = 0.797561 1.20986e-05 Force max component initial, final = 0.707112 1.00301e-05 Final line search alpha, max atom move = 1 1.00301e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.025 | 28.025 | 28.025 | 0.0 | 90.25 Neigh | 1.1064 | 1.1064 | 1.1064 | 0.0 | 3.56 Comm | 0.51369 | 0.51369 | 0.51369 | 0.0 | 1.65 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0020504 | 0.0020504 | 0.0020504 | 0.0 | 0.01 Other | | 1.406 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 811266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811266 -348.25817 -348.25817 -73.931694 -200.76292 278.46389 -299.49604 -348.25817 0 811300 -348.25881 -348.25881 24.937793 62.689789 34.245951 -22.12236 -348.25881 0 811400 -348.25885 -348.25885 -3.6074081 -7.6856717 -2.2069647 -0.92958802 -348.25885 0 811500 -348.25886 -348.25886 -1.5058881 -1.1149097 -1.9434607 -1.4592939 -348.25886 0 811600 -348.25886 -348.25886 0.0053486023 0.04516173 -0.46730767 0.43819174 -348.25886 0 811700 -348.25886 -348.25886 0.77052196 1.0513793 0.93029087 0.3298957 -348.25886 0 811800 -348.25886 -348.25886 -0.093910974 -0.082671769 -0.090885391 -0.10817576 -348.25886 0 811900 -348.25886 -348.25886 -0.14469666 -0.18632512 -0.18898031 -0.058784558 -348.25886 0 812000 -348.25886 -348.25886 -0.25816489 -0.33210984 -0.33483568 -0.10754915 -348.25886 0 812100 -348.25886 -348.25886 0.018638612 -0.0020031331 0.0017151638 0.056203805 -348.25886 0 812194 -348.25886 -348.25886 0.0006157231 0.0013792557 0.0011409694 -0.00067305581 -348.25886 0 Loop time of 30.5694 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.258172389 -348.258858129 -348.258858129 Force two-norm initial, final = 0.568858 4.01812e-06 Force max component initial, final = 0.366492 1.68787e-06 Final line search alpha, max atom move = 1 1.68787e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.983 | 27.983 | 27.983 | 0.0 | 91.54 Neigh | 0.65657 | 0.65657 | 0.65657 | 0.0 | 2.15 Comm | 0.47371 | 0.47371 | 0.47371 | 0.0 | 1.55 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.022378 | 0.022378 | 0.022378 | 0.0 | 0.07 Other | | 1.434 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 812194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812194 -348.26345 -348.26345 -10.065476 -314.13017 311.39133 -27.457594 -348.26345 0 812200 -348.26357 -348.26357 -12.525939 -4.7493528 -18.108404 -14.72006 -348.26357 0 812300 -348.26358 -348.26358 -3.6039464 -1.1247854 -3.5660106 -6.1210432 -348.26358 0 812400 -348.26358 -348.26358 1.3471549 1.1236778 -0.58491182 3.5026987 -348.26358 0 812500 -348.26358 -348.26358 1.2003518 1.3820138 0.89238486 1.3266567 -348.26358 0 812600 -348.26358 -348.26358 0.34301671 -0.24580832 0.097533505 1.1773249 -348.26358 0 812700 -348.26358 -348.26358 -0.085290036 -0.2334402 -0.27624058 0.25381067 -348.26358 0 812800 -348.26358 -348.26358 -0.012627457 0.0021338405 -0.0051454342 -0.034870777 -348.26358 0 812860 -348.26358 -348.26358 -0.010355595 -0.0038811664 -0.0034891527 -0.023696467 -348.26358 0 Loop time of 21.6297 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.263453632 -348.263584522 -348.263584522 Force two-norm initial, final = 0.543052 3.38616e-05 Force max component initial, final = 0.384369 2.8995e-05 Final line search alpha, max atom move = 1 2.8995e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.15 | 20.15 | 20.15 | 0.0 | 93.16 Neigh | 0.19582 | 0.19582 | 0.19582 | 0.0 | 0.91 Comm | 0.36 | 0.36 | 0.36 | 0.0 | 1.66 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.9221 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 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 : 812860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812860 -348.23182 -348.23182 50.631782 -399.07845 333.26748 217.70631 -348.23182 0 812900 -348.23225 -348.23225 0.62334479 0.7072448 0.52004992 0.64273964 -348.23225 0 813000 -348.23227 -348.23227 1.1602371 -1.4687801 3.1770971 1.7723942 -348.23227 0 813100 -348.23227 -348.23227 1.3381335 1.1344535 -0.19006864 3.0700157 -348.23227 0 813200 -348.23227 -348.23227 -0.35482028 0.77521566 -0.91750987 -0.92216662 -348.23227 0 813300 -348.23227 -348.23227 -0.040407764 0.15999987 -0.63208436 0.3508612 -348.23227 0 813400 -348.23227 -348.23227 -0.044791361 -0.031442151 -0.075560898 -0.027371035 -348.23227 0 813500 -348.23227 -348.23227 0.0069619718 0.0062121618 0.0089854111 0.0056883426 -348.23227 0 813597 -348.23227 -348.23227 4.7781963e-05 -0.0010126106 -0.001287304 0.0024432604 -348.23227 0 Loop time of 24.3353 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.23181653 -348.232269577 -348.232269577 Force two-norm initial, final = 0.694572 3.60944e-06 Force max component initial, final = 0.488307 2.98938e-06 Final line search alpha, max atom move = 1 2.98938e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.624 | 22.624 | 22.624 | 0.0 | 92.97 Neigh | 0.34997 | 0.34997 | 0.34997 | 0.0 | 1.44 Comm | 0.34064 | 0.34064 | 0.34064 | 0.0 | 1.40 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 1.019 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 813597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813597 -348.17262 -348.17262 95.941548 -451.87891 334.86688 404.83667 -348.17262 0 813600 -348.17289 -348.17289 -60.986917 -75.634282 -285.19744 177.87097 -348.17289 0 813700 -348.17381 -348.17381 1.8943901 1.2456932 -2.0087182 6.4461952 -348.17381 0 813800 -348.17381 -348.17381 -0.18663492 -0.48973151 -0.25193194 0.18175868 -348.17381 0 813900 -348.17381 -348.17381 -0.27315417 0.81055854 -0.26439518 -1.3656259 -348.17381 0 814000 -348.17381 -348.17381 -0.028222639 -0.041468321 0.016366044 -0.059565642 -348.17381 0 814100 -348.17381 -348.17381 0.00034009009 0.048392686 0.071482582 -0.118855 -348.17381 0 814200 -348.17381 -348.17381 0.0031966362 0.00055112828 0.0082221099 0.00081667031 -348.17381 0 814300 -348.17381 -348.17381 0.0046729233 0.003144932 0.0014608598 0.0094129781 -348.17381 0 814400 -348.17381 -348.17381 0.0039194531 0.0055175271 0.0028956996 0.0033451326 -348.17381 0 814500 -348.17381 -348.17381 3.2915813e-05 -7.9530875e-05 4.5003486e-05 0.00013327483 -348.17381 0 814600 -348.17381 -348.17381 -5.5262571e-07 -8.7350935e-08 -2.6884058e-06 1.1178796e-06 -348.17381 0 814686 -348.17381 -348.17381 1.4636199e-09 2.9357791e-08 4.9826695e-09 -2.9949601e-08 -348.17381 0 Loop time of 35.5947 on 1 procs for 1089 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.172620013 -348.173809332 -348.173809332 Force two-norm initial, final = 0.860733 6.03751e-11 Force max component initial, final = 0.552941 3.66445e-11 Final line search alpha, max atom move = 1 3.66445e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.922 | 32.922 | 32.922 | 0.0 | 92.49 Neigh | 0.46165 | 0.46165 | 0.46165 | 0.0 | 1.30 Comm | 0.59067 | 0.59067 | 0.59067 | 0.0 | 1.66 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0023887 | 0.0023887 | 0.0023887 | 0.0 | 0.01 Other | | 1.618 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 814686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814686 -348.097 -348.097 124.65299 -468.42318 320.33138 522.05076 -348.097 0 814700 -348.09853 -348.09853 -38.230779 -30.111805 -5.979291 -78.601242 -348.09853 0 814800 -348.09882 -348.09882 -15.683248 -17.912125 -9.0741654 -20.063453 -348.09882 0 814900 -348.09883 -348.09883 -0.047587511 -0.56648673 -0.27790409 0.70162828 -348.09883 0 815000 -348.09883 -348.09883 -0.43005372 -0.62906092 -0.63426719 -0.026833052 -348.09883 0 815100 -348.09883 -348.09883 0.15268537 0.32492181 -0.021042392 0.15417669 -348.09883 0 815200 -348.09883 -348.09883 -0.1236999 -0.20061418 -0.054589507 -0.115896 -348.09883 0 815300 -348.09883 -348.09883 -0.029486624 -0.071409394 -0.039384008 0.022333531 -348.09883 0 815400 -348.09883 -348.09883 -0.002646163 -0.0034002104 -0.0025827413 -0.0019555373 -348.09883 0 815440 -348.09883 -348.09883 0.0019869837 0.0045047895 -0.0021447384 0.0036009 -348.09883 0 Loop time of 25.1896 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.096995148 -348.098826407 -348.098826407 Force two-norm initial, final = 0.962387 8.53985e-06 Force max component initial, final = 0.63887 5.51535e-06 Final line search alpha, max atom move = 1 5.51535e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 91.64 Neigh | 0.50558 | 0.50558 | 0.50558 | 0.0 | 2.01 Comm | 0.4993 | 0.4993 | 0.4993 | 0.0 | 1.98 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0020173 | 0.0020173 | 0.0020173 | 0.0 | 0.01 Other | | 1.098 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 815440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815440 -348.01551 -348.01551 137.7974 -447.92659 290.8663 570.4525 -348.01551 0 815500 -348.01753 -348.01753 -7.8451675 -29.938708 -3.2090913 9.6122971 -348.01753 0 815600 -348.0176 -348.0176 -3.5142042 -5.711948 -5.2655398 0.43487511 -348.0176 0 815700 -348.0176 -348.0176 0.26531022 0.29599169 0.013607654 0.48633132 -348.0176 0 815800 -348.0176 -348.0176 0.056130819 0.049627282 -0.027018725 0.1457839 -348.0176 0 815900 -348.0176 -348.0176 -0.047291616 -0.031260358 -0.029604386 -0.081010103 -348.0176 0 816000 -348.0176 -348.0176 -0.012957725 -0.047566228 -0.032607301 0.041300354 -348.0176 0 816100 -348.0176 -348.0176 0.028482691 0.015654107 0.028061263 0.041732703 -348.0176 0 816200 -348.0176 -348.0176 -0.0021882153 -0.0038033041 8.5936272e-05 -0.0028472781 -348.0176 0 816300 -348.0176 -348.0176 -0.00068129374 -0.00083968742 -0.00074337065 -0.00046082315 -348.0176 0 816400 -348.0176 -348.0176 -0.0003234546 -0.00036958214 -0.00040316837 -0.00019761328 -348.0176 0 816500 -348.0176 -348.0176 8.5163271e-06 5.1261893e-06 0.00024292526 -0.00022250247 -348.0176 0 816600 -348.0176 -348.0176 -4.3458493e-08 -2.222957e-07 1.7727256e-07 -8.5352346e-08 -348.0176 0 816691 -348.0176 -348.0176 -3.1688882e-09 -3.8331473e-09 7.9054567e-09 -1.3578974e-08 -348.0176 0 Loop time of 41.3585 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.01550712 -348.017599864 -348.017599864 Force two-norm initial, final = 0.978168 2.13445e-11 Force max component initial, final = 0.698192 1.66179e-11 Final line search alpha, max atom move = 1 1.66179e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.078 | 38.078 | 38.078 | 0.0 | 92.07 Neigh | 0.91896 | 0.91896 | 0.91896 | 0.0 | 2.22 Comm | 0.57544 | 0.57544 | 0.57544 | 0.0 | 1.39 Output | 0.016849 | 0.016849 | 0.016849 | 0.0 | 0.04 Modify | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.01 Other | | 1.767 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 816691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816691 -347.9371 -347.9371 135.28062 -401.7594 250.60713 556.99414 -347.9371 0 816700 -347.93862 -347.93862 -113.56956 -177.72162 -35.10419 -127.88288 -347.93862 0 816800 -347.93903 -347.93903 13.014279 19.497295 12.940855 6.6046872 -347.93903 0 816900 -347.93903 -347.93903 0.67758293 1.3277819 2.6084996 -1.9035327 -347.93903 0 817000 -347.93903 -347.93903 0.7627281 0.021678338 1.4145515 0.85195447 -347.93903 0 817100 -347.93903 -347.93903 0.00037894548 -0.056964786 -0.030069481 0.088171103 -347.93903 0 817200 -347.93903 -347.93903 -0.16336653 -0.070188626 -0.058834995 -0.36107596 -347.93903 0 817300 -347.93903 -347.93903 0.09304883 0.094481295 0.099211526 0.085453669 -347.93903 0 817400 -347.93903 -347.93903 0.014588557 -0.016214361 0.017887553 0.042092481 -347.93903 0 817425 -347.93903 -347.93903 0.00198684 0.0020162882 -0.0045181391 0.0084623708 -347.93903 0 Loop time of 24.4748 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.937097746 -347.939032692 -347.939032692 Force two-norm initial, final = 0.916654 1.5506e-05 Force max component initial, final = 0.68182 1.03578e-05 Final line search alpha, max atom move = 1 1.03578e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 90.97 Neigh | 0.78047 | 0.78047 | 0.78047 | 0.0 | 3.19 Comm | 0.26132 | 0.26132 | 0.26132 | 0.0 | 1.07 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 1.167 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 817425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817425 -347.86863 -347.86863 119.40212 -335.38852 203.18348 490.41141 -347.86863 0 817500 -347.87009 -347.87009 -0.23113574 -10.865176 15.633803 -5.4620347 -347.87009 0 817600 -347.87011 -347.87011 2.1006655 -0.56141433 3.7281965 3.1352143 -347.87011 0 817700 -347.87011 -347.87011 -0.42659849 -0.21256274 -0.33506671 -0.73216604 -347.87011 0 817800 -347.87011 -347.87011 -0.023838822 -0.02150894 -0.0030479393 -0.046959586 -347.87011 0 817900 -347.87011 -347.87011 0.0036988525 0.0056943318 0.0087454862 -0.0033432605 -347.87011 0 818000 -347.87011 -347.87011 0.00012447449 -0.00052324773 0.00079799394 9.8677256e-05 -347.87011 0 818100 -347.87011 -347.87011 -7.1821835e-05 -0.00029443094 7.6864949e-05 2.1004902e-06 -347.87011 0 818200 -347.87011 -347.87011 2.6533643e-08 3.6615984e-08 1.6129799e-08 2.6855145e-08 -347.87011 0 818263 -347.87011 -347.87011 -8.6916878e-09 -8.5211096e-09 6.7577282e-09 -2.4311682e-08 -347.87011 0 Loop time of 27.7726 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.868633359 -347.870110238 -347.870110238 Force two-norm initial, final = 0.788199 3.63202e-11 Force max component initial, final = 0.600402 2.9762e-11 Final line search alpha, max atom move = 1 2.9762e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.644 | 25.644 | 25.644 | 0.0 | 92.34 Neigh | 0.51053 | 0.51053 | 0.51053 | 0.0 | 1.84 Comm | 0.36768 | 0.36768 | 0.36768 | 0.0 | 1.32 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.043281 | 0.043281 | 0.043281 | 0.0 | 0.16 Other | | 1.206 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 818263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818263 -347.81504 -347.81504 94.091415 -254.45352 151.25149 385.47628 -347.81504 0 818300 -347.81591 -347.81591 40.681068 59.282199 15.828186 46.932818 -347.81591 0 818400 -347.81595 -347.81595 2.6121468 2.7347109 3.6219121 1.4798172 -347.81595 0 818500 -347.81595 -347.81595 -0.29940159 -0.90369974 0.078247091 -0.072752133 -347.81595 0 818600 -347.81595 -347.81595 0.18064202 0.39115259 -0.56865827 0.71943175 -347.81595 0 818700 -347.81595 -347.81595 -0.12743811 -0.45827613 0.0072738468 0.068687946 -347.81595 0 818800 -347.81595 -347.81595 0.041007766 0.10319594 -0.14156648 0.16139384 -347.81595 0 818900 -347.81595 -347.81595 0.0017161049 0.005841337 0.0055314611 -0.0062244834 -347.81595 0 819000 -347.81595 -347.81595 -0.0085974309 -0.014032238 -0.020849992 0.0090899371 -347.81595 0 819100 -347.81595 -347.81595 0.0076538864 0.0079763762 0.0032114083 0.011773875 -347.81595 0 819200 -347.81595 -347.81595 0.00042758135 0.00055139553 0.00033543126 0.00039591727 -347.81595 0 819300 -347.81595 -347.81595 -1.0440561e-08 -1.0918982e-07 -8.4132034e-08 1.6200017e-07 -347.81595 0 819400 -347.81595 -347.81595 -2.3630955e-08 -5.13778e-08 -2.8025822e-09 -1.6712482e-08 -347.81595 0 819452 -347.81595 -347.81595 -2.2082777e-10 -3.0591555e-09 -8.7442677e-09 1.114094e-08 -347.81595 0 Loop time of 39.2002 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.815044526 -347.815954935 -347.815954935 Force two-norm initial, final = 0.610606 1.83633e-11 Force max component initial, final = 0.471994 1.36404e-11 Final line search alpha, max atom move = 1 1.36404e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.144 | 36.144 | 36.144 | 0.0 | 92.20 Neigh | 0.64324 | 0.64324 | 0.64324 | 0.0 | 1.64 Comm | 0.57164 | 0.57164 | 0.57164 | 0.0 | 1.46 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.00 Modify | 0.0029795 | 0.0029795 | 0.0029795 | 0.0 | 0.01 Other | | 1.838 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 819452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819452 -347.77965 -347.77965 62.78014 -165.55104 97.256498 256.63496 -347.77965 0 819500 -347.78003 -347.78003 -5.6867126 -9.3491847 -11.273828 3.5628749 -347.78003 0 819600 -347.78005 -347.78005 2.3304592 3.4561882 3.9155589 -0.38036966 -347.78005 0 819700 -347.78005 -347.78005 0.13705067 0.0018660787 0.089531549 0.31975438 -347.78005 0 819800 -347.78005 -347.78005 -0.040714326 -0.052707947 0.070809488 -0.14024452 -347.78005 0 819900 -347.78005 -347.78005 -0.051598866 -0.020420222 -0.053971221 -0.080405154 -347.78005 0 820000 -347.78005 -347.78005 -0.048328865 -0.078966755 -0.038265139 -0.0277547 -347.78005 0 820100 -347.78005 -347.78005 0.033233467 0.060557081 0.038423849 0.00071947048 -347.78005 0 820200 -347.78005 -347.78005 0.027626797 0.0016107443 0.055906124 0.025363523 -347.78005 0 820300 -347.78005 -347.78005 -0.0074688718 0.004649372 -0.01839561 -0.0086603774 -347.78005 0 820321 -347.78005 -347.78005 0.0075263214 0.00075586611 0.013190956 0.0086321419 -347.78005 0 Loop time of 28.9718 on 1 procs for 869 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.779648022 -347.780053443 -347.780053443 Force two-norm initial, final = 0.402917 2.07008e-05 Force max component initial, final = 0.314264 1.61533e-05 Final line search alpha, max atom move = 1 1.61533e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.501 | 26.501 | 26.501 | 0.0 | 91.47 Neigh | 0.63989 | 0.63989 | 0.63989 | 0.0 | 2.21 Comm | 0.69628 | 0.69628 | 0.69628 | 0.0 | 2.40 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 1.133 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 820321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820321 -347.76437 -347.76437 28.213679 -68.835201 41.095304 112.38093 -347.76437 0 820400 -347.76445 -347.76445 0.35597962 0.61836715 0.75216495 -0.30259323 -347.76445 0 820500 -347.76445 -347.76445 -0.95964343 -1.3554034 -0.60798168 -0.9155452 -347.76445 0 820600 -347.76445 -347.76445 -0.075743768 -0.11531318 0.12324959 -0.23516771 -347.76445 0 820700 -347.76445 -347.76445 0.044441559 -0.0026567255 0.067167156 0.068814248 -347.76445 0 820800 -347.76445 -347.76445 -0.021986928 -0.099702722 0.040421416 -0.0066794782 -347.76445 0 820900 -347.76445 -347.76445 0.020008374 0.024851704 0.017492858 0.017680559 -347.76445 0 820939 -347.76445 -347.76445 0.0020699214 0.019646881 -0.0013258627 -0.012111254 -347.76445 0 Loop time of 20.0761 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.76436881 -347.764454337 -347.764454337 Force two-norm initial, final = 0.174129 3.25799e-05 Force max component initial, final = 0.137626 2.40621e-05 Final line search alpha, max atom move = 1 2.40621e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.799 | 18.799 | 18.799 | 0.0 | 93.64 Neigh | 0.1562 | 0.1562 | 0.1562 | 0.0 | 0.78 Comm | 0.33435 | 0.33435 | 0.33435 | 0.0 | 1.67 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.01 Other | | 0.7846 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 820939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820939 -347.77003 -347.77003 -10.567176 24.730761 -15.217538 -41.214751 -347.77003 0 821000 -347.77005 -347.77005 0.54898713 0.50360535 0.77447705 0.36887897 -347.77005 0 821100 -347.77005 -347.77005 -0.13110457 -0.57033782 0.24785289 -0.070828774 -347.77005 0 821200 -347.77005 -347.77005 0.31431466 0.65518517 0.025023817 0.262735 -347.77005 0 821300 -347.77005 -347.77005 -0.066382666 -0.10804289 -0.044200958 -0.046904151 -347.77005 0 821400 -347.77005 -347.77005 0.0086351185 0.010753035 0.0032023886 0.011949932 -347.77005 0 821500 -347.77005 -347.77005 -0.01515316 0.00040869322 0.0055637438 -0.051431917 -347.77005 0 821558 -347.77005 -347.77005 -0.0062511982 -0.0074163334 0.0018547338 -0.013191995 -347.77005 0 Loop time of 20.1809 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.770025523 -347.770046054 -347.770046054 Force two-norm initial, final = 0.0649427 1.9342e-05 Force max component initial, final = 0.0504749 1.61561e-05 Final line search alpha, max atom move = 1 1.61561e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.718 | 18.718 | 18.718 | 0.0 | 92.75 Neigh | 0.083246 | 0.083246 | 0.083246 | 0.0 | 0.41 Comm | 0.29405 | 0.29405 | 0.29405 | 0.0 | 1.46 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0013824 | 0.0013824 | 0.0013824 | 0.0 | 0.01 Other | | 1.083 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 821558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821558 -347.79631 -347.79631 -45.309737 117.13724 -68.31241 -184.75404 -347.79631 0 821600 -347.7965 -347.7965 -5.3016174 -8.4303081 14.726005 -22.200549 -347.7965 0 821700 -347.79653 -347.79653 -7.2663949 -7.2063224 -5.8221439 -8.7707183 -347.79653 0 821800 -347.79653 -347.79653 1.1442635 1.8350328 1.0921184 0.50563943 -347.79653 0 821900 -347.79653 -347.79653 -0.59855204 0.45126358 -0.73470647 -1.5122132 -347.79653 0 822000 -347.79653 -347.79653 0.39507189 0.71349379 0.27238749 0.19933438 -347.79653 0 822100 -347.79653 -347.79653 0.033792126 -0.23653858 0.097293742 0.24062121 -347.79653 0 822200 -347.79653 -347.79653 -0.17233212 -0.29123441 -0.21741014 -0.0083518204 -347.79653 0 822300 -347.79653 -347.79653 0.19678492 0.29853095 0.22255548 0.069268324 -347.79653 0 822400 -347.79653 -347.79653 -0.023233344 0.011188957 -0.087290873 0.0064018844 -347.79653 0 822456 -347.79653 -347.79653 -0.020894149 -0.033037675 0.0028706726 -0.032515443 -347.79653 0 Loop time of 29.9707 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.796307837 -347.79652626 -347.79652626 Force two-norm initial, final = 0.288354 5.77066e-05 Force max component initial, final = 0.226262 4.04554e-05 Final line search alpha, max atom move = 1 4.04554e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.347 | 27.347 | 27.347 | 0.0 | 91.25 Neigh | 0.85095 | 0.85095 | 0.85095 | 0.0 | 2.84 Comm | 0.43096 | 0.43096 | 0.43096 | 0.0 | 1.44 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.07 Other | | 1.319 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822456 -347.84176 -347.84176 -78.425763 207.08714 -121.21472 -321.14971 -347.84176 0 822500 -347.84237 -347.84237 -26.187488 -44.817065 -11.046802 -22.698596 -347.84237 0 822600 -347.8424 -347.8424 -1.7352147 0.65952192 -5.4078019 -0.45736428 -347.8424 0 822700 -347.8424 -347.8424 -0.2993991 0.66945955 0.015647352 -1.5833042 -347.8424 0 822800 -347.8424 -347.8424 0.38967523 0.18201728 0.87613018 0.11087822 -347.8424 0 822900 -347.8424 -347.8424 0.082447174 0.33357227 0.04060963 -0.12684038 -347.8424 0 823000 -347.8424 -347.8424 0.11299099 0.12760576 0.095280023 0.1160872 -347.8424 0 823100 -347.8424 -347.8424 -0.0018821283 -0.0020413308 -0.0019066647 -0.0016983894 -347.8424 0 823200 -347.8424 -347.8424 -9.7676868e-08 -7.1967482e-08 -1.5147894e-07 -6.9584184e-08 -347.8424 0 823300 -347.8424 -347.8424 1.6275334e-08 2.3221648e-08 1.0033551e-08 1.5570804e-08 -347.8424 0 823351 -347.8424 -347.8424 -9.2424925e-09 -1.8876908e-08 -5.6892569e-09 -3.1613121e-09 -347.8424 0 Loop time of 29.5764 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.841763334 -347.842404602 -347.842404602 Force two-norm initial, final = 0.503621 2.84307e-11 Force max component initial, final = 0.393281 2.31118e-11 Final line search alpha, max atom move = 1 2.31118e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.361 | 27.361 | 27.361 | 0.0 | 92.51 Neigh | 0.66336 | 0.66336 | 0.66336 | 0.0 | 2.24 Comm | 0.47741 | 0.47741 | 0.47741 | 0.0 | 1.61 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.022408 | 0.022408 | 0.022408 | 0.0 | 0.08 Other | | 1.052 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 823351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823351 -347.90374 -347.90374 -103.99593 288.41962 -171.06937 -429.33804 -347.90374 0 823400 -347.90486 -347.90486 9.5230793 5.9295277 8.5407986 14.098911 -347.90486 0 823500 -347.90492 -347.90492 -0.27005035 -0.43310941 0.53272854 -0.90977016 -347.90492 0 823600 -347.90492 -347.90492 0.34404466 0.93019326 -0.56553214 0.66747286 -347.90492 0 823700 -347.90492 -347.90492 0.27794402 0.50313064 -0.082652639 0.41335405 -347.90492 0 823800 -347.90492 -347.90492 0.0075089694 0.005936561 0.011556913 0.0050334345 -347.90492 0 823900 -347.90492 -347.90492 0.0011349905 0.00074896183 0.0016207368 0.001035273 -347.90492 0 824000 -347.90492 -347.90492 -0.00019539012 -6.7769558e-05 0.00017589546 -0.00069429627 -347.90492 0 824100 -347.90492 -347.90492 1.0197912e-08 1.7416665e-07 -1.6609569e-07 2.2522779e-08 -347.90492 0 824200 -347.90492 -347.90492 -1.8833689e-08 1.9181751e-08 -4.3892272e-08 -3.1790546e-08 -347.90492 0 824300 -347.90492 -347.90492 6.4577554e-09 2.7576105e-08 -1.3952074e-09 -6.8076314e-09 -347.90492 0 824319 -347.90492 -347.90492 1.4944255e-09 3.8233348e-09 4.2774436e-09 -3.6175019e-09 -347.90492 0 Loop time of 31.9063 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.90374287 -347.904916756 -347.904916756 Force two-norm initial, final = 0.684101 9.02066e-12 Force max component initial, final = 0.525729 5.23769e-12 Final line search alpha, max atom move = 1 5.23769e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.367 | 29.367 | 29.367 | 0.0 | 92.04 Neigh | 0.7459 | 0.7459 | 0.7459 | 0.0 | 2.34 Comm | 0.47198 | 0.47198 | 0.47198 | 0.0 | 1.48 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.022558 | 0.022558 | 0.022558 | 0.0 | 0.07 Other | | 1.298 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 824319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824319 -347.9781 -347.9781 -122.80893 358.48991 -217.30162 -509.6151 -347.9781 0 824400 -347.97975 -347.97975 3.499105 4.4157718 -1.7642194 7.8457627 -347.97975 0 824500 -347.97978 -347.97978 0.26374931 0.728546 -0.0089325934 0.071634513 -347.97978 0 824600 -347.97978 -347.97978 0.55963289 0.87035259 0.78561948 0.022926604 -347.97978 0 824700 -347.97978 -347.97978 -0.045454824 -0.096099216 -0.045968556 0.0057032995 -347.97978 0 824800 -347.97978 -347.97978 0.04208075 0.053345229 0.04499599 0.027901032 -347.97978 0 824900 -347.97978 -347.97978 0.0029097843 -0.0019746697 0.0056322207 0.005071802 -347.97978 0 825000 -347.97978 -347.97978 -0.0025758362 0.0059773871 0.0041907434 -0.017895639 -347.97978 0 825012 -347.97978 -347.97978 0.00058529391 0.003841451 0.0032140387 -0.0052996079 -347.97978 0 Loop time of 23.1768 on 1 procs for 693 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.978098544 -347.979782929 -347.979782929 Force two-norm initial, final = 0.827843 9.07775e-06 Force max component initial, final = 0.623955 6.48925e-06 Final line search alpha, max atom move = 1 6.48925e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.098 | 21.098 | 21.098 | 0.0 | 91.03 Neigh | 0.53031 | 0.53031 | 0.53031 | 0.0 | 2.29 Comm | 0.46915 | 0.46915 | 0.46915 | 0.0 | 2.02 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0015731 | 0.0015731 | 0.0015731 | 0.0 | 0.01 Other | | 1.077 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 825012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825012 -348.05891 -348.05891 -132.11469 410.36665 -259.02542 -547.68529 -348.05891 0 825100 -348.06088 -348.06088 -2.8156029 7.8808392 -12.496405 -3.8312427 -348.06088 0 825200 -348.06091 -348.06091 -1.5122031 -1.4985633 -0.11361894 -2.9244271 -348.06091 0 825300 -348.06091 -348.06091 -0.3238248 -0.8732875 -0.13951067 0.041323771 -348.06091 0 825400 -348.06091 -348.06091 -0.040413918 0.032744421 -0.066764095 -0.087222081 -348.06091 0 825500 -348.06091 -348.06091 -0.02738656 -0.050985568 -0.034658293 0.0034841806 -348.06091 0 825600 -348.06091 -348.06091 0.00063076359 0.0012247023 0.00058942412 7.8164301e-05 -348.06091 0 825700 -348.06091 -348.06091 0.00026331943 0.0001534268 2.3632803e-05 0.00061289869 -348.06091 0 825720 -348.06091 -348.06091 1.1951444e-06 6.6023191e-05 8.0549047e-05 -0.00014298681 -348.06091 0 Loop time of 25.2286 on 1 procs for 708 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 = -348.058910973 -348.060905793 -348.060905793 Force two-norm initial, final = 0.916758 2.1732e-07 Force max component initial, final = 0.670473 1.75062e-07 Final line search alpha, max atom move = 1 1.75062e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.956 | 22.956 | 22.956 | 0.0 | 90.99 Neigh | 1.0595 | 1.0595 | 1.0595 | 0.0 | 4.20 Comm | 0.31364 | 0.31364 | 0.31364 | 0.0 | 1.24 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.01 Other | | 0.898 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 825720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825720 -348.1383 -348.1383 -128.11875 441.03344 -293.0831 -532.3066 -348.1383 0 825800 -348.14023 -348.14023 -7.1916836 -9.3151687 -13.21098 0.9510975 -348.14023 0 825900 -348.14025 -348.14025 2.2154404 3.1462027 3.2237387 0.27637984 -348.14025 0 826000 -348.14025 -348.14025 -0.16011833 -0.70795789 -0.089922778 0.31752566 -348.14025 0 826100 -348.14025 -348.14025 0.063079462 -0.17582116 0.26869303 0.096366519 -348.14025 0 826200 -348.14025 -348.14025 -0.00098395375 0.0017902828 -0.011284307 0.0065421633 -348.14025 0 826300 -348.14025 -348.14025 0.00074802354 0.0055534817 -0.0075945231 0.0042851119 -348.14025 0 826400 -348.14025 -348.14025 -2.5027156e-06 6.2631111e-06 -2.5889119e-05 1.2117861e-05 -348.14025 0 826402 -348.14025 -348.14025 -5.9131086e-05 -8.7452878e-05 2.2088136e-05 -0.00011202852 -348.14025 0 Loop time of 24.0834 on 1 procs for 682 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 = -348.138300476 -348.140247878 -348.140247878 Force two-norm initial, final = 0.938604 1.80679e-07 Force max component initial, final = 0.651551 1.3714e-07 Final line search alpha, max atom move = 1 1.3714e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.241 | 22.241 | 22.241 | 0.0 | 92.35 Neigh | 0.60481 | 0.60481 | 0.60481 | 0.0 | 2.51 Comm | 0.2841 | 0.2841 | 0.2841 | 0.0 | 1.18 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.01 Other | | 0.9514 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 826402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826402 -348.2066 -348.2066 -108.58634 444.16355 -317.17384 -452.74873 -348.2066 0 826500 -348.20807 -348.20807 -3.1420447 -26.95844 -5.793759 23.326065 -348.20807 0 826600 -348.20809 -348.20809 -0.36635844 0.45119916 -0.29610987 -1.2541646 -348.20809 0 826700 -348.20809 -348.20809 -0.037944878 -0.12905043 0.31906218 -0.30384638 -348.20809 0 826800 -348.20809 -348.20809 -0.033038077 -0.10321674 -0.01384827 0.017950782 -348.20809 0 826900 -348.20809 -348.20809 -0.036632568 -0.049410494 0.017994278 -0.078481487 -348.20809 0 827000 -348.20809 -348.20809 0.0055154033 0.029563856 -0.02728551 0.014267865 -348.20809 0 827100 -348.20809 -348.20809 0.0066639829 -0.0046278461 0.0060703854 0.018549409 -348.20809 0 827200 -348.20809 -348.20809 0.000200545 0.0005713301 -0.00041231158 0.00044261648 -348.20809 0 827258 -348.20809 -348.20809 3.9270429e-06 0.00012162698 -4.7719102e-05 -6.2126744e-05 -348.20809 0 Loop time of 30.2237 on 1 procs for 856 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 = -348.206604814 -348.208093612 -348.208093612 Force two-norm initial, final = 0.883207 5.23196e-07 Force max component initial, final = 0.554094 1.48785e-07 Final line search alpha, max atom move = 1 1.48785e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.221 | 27.221 | 27.221 | 0.0 | 90.07 Neigh | 0.90161 | 0.90161 | 0.90161 | 0.0 | 2.98 Comm | 0.52979 | 0.52979 | 0.52979 | 0.0 | 1.75 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.07 Other | | 1.548 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 827258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827258 -348.25302 -348.25302 -72.087658 417.42755 -327.55391 -306.13661 -348.25302 0 827300 -348.25375 -348.25375 3.0964247 -7.0486333 -8.2345932 24.572501 -348.25375 0 827400 -348.25379 -348.25379 -0.43096506 -1.0717761 -1.0368633 0.81574414 -348.25379 0 827500 -348.25379 -348.25379 0.31303774 -0.26435875 0.64523663 0.55823535 -348.25379 0 827600 -348.25379 -348.25379 0.0036996011 -0.035055183 -0.018577289 0.064731276 -348.25379 0 827700 -348.25379 -348.25379 -0.0023449103 -0.0023163929 -0.002430282 -0.0022880562 -348.25379 0 827800 -348.25379 -348.25379 -0.00015721414 -0.00028117218 -0.00028380829 9.3338058e-05 -348.25379 0 827900 -348.25379 -348.25379 -9.6210977e-06 -5.8608451e-05 -5.0849734e-05 8.0594892e-05 -348.25379 0 827961 -348.25379 -348.25379 1.5838105e-05 2.4829277e-05 2.5313567e-05 -2.6285295e-06 -348.25379 0 Loop time of 24.4922 on 1 procs for 703 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 = -348.253016051 -348.253788455 -348.253788455 Force two-norm initial, final = 0.758041 4.36646e-08 Force max component initial, final = 0.510806 3.09816e-08 Final line search alpha, max atom move = 1 3.09816e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.428 | 22.428 | 22.428 | 0.0 | 91.57 Neigh | 0.63956 | 0.63956 | 0.63956 | 0.0 | 2.61 Comm | 0.42627 | 0.42627 | 0.42627 | 0.0 | 1.74 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.022038 | 0.022038 | 0.022038 | 0.0 | 0.09 Other | | 0.9759 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827961 -348.26712 -348.26712 -20.596452 354.84219 -322.61399 -94.017557 -348.26712 0 828000 -348.26731 -348.26731 -2.8708477 -1.8408488 -3.4720438 -3.2996504 -348.26731 0 828100 -348.26732 -348.26732 -3.1007756 -4.2086438 -3.5675972 -1.5260858 -348.26732 0 828200 -348.26732 -348.26732 -0.82531368 -0.36132317 -0.90459943 -1.2100185 -348.26732 0 828300 -348.26732 -348.26732 -0.00073675764 0.10410699 -0.04161387 -0.064703391 -348.26732 0 828360 -348.26732 -348.26732 -0.0067595829 -0.027419657 0.013993521 -0.006852613 -348.26732 0 Loop time of 13.8038 on 1 procs for 399 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 = -348.267124302 -348.267321518 -348.267321518 Force two-norm initial, final = 0.599482 3.99758e-05 Force max component initial, final = 0.434188 3.35412e-05 Final line search alpha, max atom move = 1 3.35412e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.916 | 12.916 | 12.916 | 0.0 | 93.57 Neigh | 0.09883 | 0.09883 | 0.09883 | 0.0 | 0.72 Comm | 0.24452 | 0.24452 | 0.24452 | 0.0 | 1.77 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.5431 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 828360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828360 -348.24123 -348.24123 43.578126 262.1166 -301.40611 170.02389 -348.24123 0 828400 -348.24151 -348.24151 12.333308 15.913851 17.922892 3.1631811 -348.24151 0 828500 -348.24153 -348.24153 2.4839123 4.5089691 0.98803652 1.9547311 -348.24153 0 828600 -348.24153 -348.24153 0.35760816 -0.25261837 -0.23955632 1.5649992 -348.24153 0 828700 -348.24153 -348.24153 0.66155124 0.80098478 1.2987063 -0.11503738 -348.24153 0 828800 -348.24153 -348.24153 -0.030762794 -0.046952741 -0.019790287 -0.025545353 -348.24153 0 828900 -348.24153 -348.24153 0.024598534 0.019102428 0.0073269182 0.047366254 -348.24153 0 829000 -348.24153 -348.24153 0.0018508726 0.015301097 0.0089292708 -0.01867775 -348.24153 0 829037 -348.24153 -348.24153 -0.018350266 -0.027724412 -0.026404947 -0.00092143753 -348.24153 0 Loop time of 23.258 on 1 procs for 677 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 = -348.24123377 -348.241528371 -348.241528371 Force two-norm initial, final = 0.535614 4.69979e-05 Force max component initial, final = 0.368795 3.39184e-05 Final line search alpha, max atom move = 1 3.39184e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.495 | 21.495 | 21.495 | 0.0 | 92.42 Neigh | 0.24824 | 0.24824 | 0.24824 | 0.0 | 1.07 Comm | 0.4361 | 0.4361 | 0.4361 | 0.0 | 1.88 Output | 0.017177 | 0.017177 | 0.017177 | 0.0 | 0.07 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 1.06 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 829037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829037 -348.17258 -348.17258 114.20823 146.00826 -267.26617 463.8826 -348.17258 0 829100 -348.17397 -348.17397 6.799744 -5.934282 11.03354 15.299974 -348.17397 0 829200 -348.174 -348.174 1.0453919 -0.9197338 3.9837336 0.072175947 -348.174 0 829300 -348.17401 -348.17401 2.4295314 2.568474 2.4822101 2.2379101 -348.17401 0 829400 -348.17401 -348.17401 -0.10109643 -0.15070035 -0.2536071 0.10101817 -348.17401 0 829500 -348.17401 -348.17401 0.2190075 -0.087854057 -0.40513002 1.1500066 -348.17401 0 829600 -348.17401 -348.17401 0.31885575 0.51654395 0.24584381 0.19417948 -348.17401 0 829700 -348.17401 -348.17401 -0.030611439 -0.0073949061 0.0042190251 -0.088658437 -348.17401 0 829800 -348.17401 -348.17401 0.053540365 0.068544064 0.076659002 0.015418029 -348.17401 0 829900 -348.17401 -348.17401 -0.012744948 -0.020030036 -0.0167267 -0.001478108 -348.17401 0 830000 -348.17401 -348.17401 -0.00014596969 -0.00020606369 -0.00065167291 0.00041982752 -348.17401 0 830100 -348.17401 -348.17401 0.00058536683 0.00059808616 0.00057262959 0.00058538474 -348.17401 0 830179 -348.17401 -348.17401 -6.9861865e-08 -1.1460296e-07 3.8021081e-08 -1.3300371e-07 -348.17401 0 Loop time of 39.6863 on 1 procs for 1142 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 = -348.172581732 -348.174006495 -348.174006495 Force two-norm initial, final = 0.700077 2.21463e-10 Force max component initial, final = 0.567623 1.62732e-10 Final line search alpha, max atom move = 1 1.62732e-10 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.458 | 36.458 | 36.458 | 0.0 | 91.87 Neigh | 0.78212 | 0.78212 | 0.78212 | 0.0 | 1.97 Comm | 0.71575 | 0.71575 | 0.71575 | 0.0 | 1.80 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.002913 | 0.002913 | 0.002913 | 0.0 | 0.01 Other | | 1.727 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 830179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830179 -348.06446 -348.06446 179.62468 18.571333 -223.94487 744.24759 -348.06446 0 830200 -348.06746 -348.06746 -105.51136 23.204419 -119.15222 -220.58628 -348.06746 0 830300 -348.0679 -348.0679 -5.9752621 -24.776116 15.087672 -8.237342 -348.0679 0 830400 -348.06791 -348.06791 -0.72315902 -0.74785128 -0.60047453 -0.82115125 -348.06791 0 830500 -348.06791 -348.06791 0.19536308 0.52683358 0.81408582 -0.75483016 -348.06791 0 830600 -348.06791 -348.06791 0.15203336 -0.50723149 0.99333555 -0.030003969 -348.06791 0 830700 -348.06791 -348.06791 -0.033484078 -0.070776792 -0.18196409 0.15228865 -348.06791 0 830800 -348.06791 -348.06791 -0.1014633 -0.071670274 -0.049862206 -0.18285741 -348.06791 0 830900 -348.06791 -348.06791 -0.035444257 0.0099204252 -0.044594288 -0.071658908 -348.06791 0 831000 -348.06791 -348.06791 -0.00012803671 -0.0010762397 -0.0020108794 0.0027030089 -348.06791 0 831037 -348.06791 -348.06791 -0.0056734276 -0.0051393387 -0.004747539 -0.007133405 -348.06791 0 Loop time of 29.9251 on 1 procs for 858 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 = -348.064456881 -348.067905941 -348.067905941 Force two-norm initial, final = 0.988932 1.23989e-05 Force max component initial, final = 0.910794 8.72839e-06 Final line search alpha, max atom move = 1 8.72839e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.256 | 27.256 | 27.256 | 0.0 | 91.08 Neigh | 0.79983 | 0.79983 | 0.79983 | 0.0 | 2.67 Comm | 0.44784 | 0.44784 | 0.44784 | 0.0 | 1.50 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022672 | 0.022672 | 0.022672 | 0.0 | 0.08 Other | | 1.398 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 831037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831037 -347.9253 -347.9253 234.46568 -100.73614 -177.14103 981.27421 -347.9253 0 831100 -347.93092 -347.93092 3.5310088 -0.21162975 -17.071395 27.876051 -347.93092 0 831200 -347.93106 -347.93106 -1.7410366 -0.54161277 -0.81684286 -3.8646542 -347.93106 0 831300 -347.93107 -347.93107 0.50532172 -0.33351934 -0.048444319 1.8979288 -347.93107 0 831400 -347.93107 -347.93107 -0.059871005 0.021812499 -0.19033255 -0.011092967 -347.93107 0 831500 -347.93107 -347.93107 0.15805819 -0.13279328 -0.3052018 0.91216964 -347.93107 0 831600 -347.93107 -347.93107 0.019028637 0.48137988 -0.33802629 -0.086267686 -347.93107 0 831700 -347.93107 -347.93107 0.02101323 -0.58512085 0.59866105 0.049499488 -347.93107 0 831800 -347.93107 -347.93107 0.38265618 0.22523319 0.48699379 0.43574156 -347.93107 0 831900 -347.93107 -347.93107 -0.0059328227 0.034199149 0.013478832 -0.06547645 -347.93107 0 831907 -347.93107 -347.93107 -0.056261169 -0.058607841 -0.068311246 -0.041864419 -347.93107 0 Loop time of 30.7603 on 1 procs for 870 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 = -347.925298509 -347.93106804 -347.93106804 Force two-norm initial, final = 1.27637 0.000123162 Force max component initial, final = 1.20109 8.36387e-05 Final line search alpha, max atom move = 1 8.36387e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.654 | 27.654 | 27.654 | 0.0 | 89.90 Neigh | 1.2019 | 1.2019 | 1.2019 | 0.0 | 3.91 Comm | 0.53884 | 0.53884 | 0.53884 | 0.0 | 1.75 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.14 Other | | 1.323 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 831907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831907 -347.76629 -347.76629 273.12484 -202.0564 -132.784 1154.2149 -347.76629 0 832000 -347.77391 -347.77391 -66.487339 -37.602111 -86.935571 -74.924334 -347.77391 0 832100 -347.77397 -347.77397 -0.03735674 0.42737983 -0.0070786159 -0.53237144 -347.77397 0 832200 -347.77397 -347.77397 0.098115083 1.0797124 0.52139035 -1.3067575 -347.77397 0 832300 -347.77397 -347.77397 0.14806998 0.75064972 -0.16993112 -0.13650864 -347.77397 0 832400 -347.77397 -347.77397 -0.045625577 -0.1417401 -0.075159806 0.08002318 -347.77397 0 832500 -347.77397 -347.77397 0.037866558 0.046248296 0.03650465 0.030846726 -347.77397 0 832600 -347.77397 -347.77397 0.039852747 0.053334999 0.059874041 0.0063492022 -347.77397 0 832700 -347.77397 -347.77397 0.0036626392 0.0078589863 0.025369366 -0.022240435 -347.77397 0 832800 -347.77397 -347.77397 -0.0021292027 -0.0038508172 0.001765877 -0.0043026678 -347.77397 0 832900 -347.77397 -347.77397 0.0015509775 0.004126925 -0.0023724911 0.0028984987 -347.77397 0 833000 -347.77397 -347.77397 -3.6722702e-05 -0.0022250304 0.0020583513 5.6510953e-05 -347.77397 0 833100 -347.77397 -347.77397 1.6558877e-07 2.1531817e-07 3.8081689e-08 2.4336645e-07 -347.77397 0 833107 -347.77397 -347.77397 -4.2058413e-08 -2.0548761e-07 -3.8074019e-07 4.6005256e-07 -347.77397 0 Loop time of 41.9753 on 1 procs for 1200 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 = -347.766288307 -347.773968548 -347.773968548 Force two-norm initial, final = 1.50081 7.75858e-10 Force max component initial, final = 1.41311 5.63137e-10 Final line search alpha, max atom move = 1 5.63137e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.473 | 38.473 | 38.473 | 0.0 | 91.66 Neigh | 1.0668 | 1.0668 | 1.0668 | 0.0 | 2.54 Comm | 0.49024 | 0.49024 | 0.49024 | 0.0 | 1.17 Output | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.05 Modify | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 0.01 Other | | 1.922 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833107 -347.59881 -347.59881 294.63 -273.05166 -93.384635 1250.3263 -347.59881 0 833200 -347.60742 -347.60742 14.549997 34.030949 0.81092742 8.8081153 -347.60742 0 833300 -347.60753 -347.60753 1.7648002 1.6255337 1.312787 2.3560798 -347.60753 0 833400 -347.60753 -347.60753 0.025701055 0.81865758 -0.63457496 -0.10697945 -347.60753 0 833500 -347.60753 -347.60753 -0.63360282 0.95920312 -0.65545243 -2.2045592 -347.60753 0 833600 -347.60753 -347.60753 0.22235111 0.40670355 0.96066946 -0.70031969 -347.60753 0 833700 -347.60753 -347.60753 -0.17499072 -0.14617123 -0.50238922 0.12358829 -347.60753 0 833800 -347.60753 -347.60753 -0.019640858 0.012316213 0.016335742 -0.087574528 -347.60753 0 833900 -347.60753 -347.60753 -0.086098462 -0.13084975 -0.13591718 0.0084715391 -347.60753 0 834000 -347.60753 -347.60753 0.00012881278 0.00046875536 0.00016933189 -0.00025164891 -347.60753 0 834030 -347.60753 -347.60753 0.002666304 -0.0028970131 0.0057223824 0.0051735428 -347.60753 0 Loop time of 31.9943 on 1 procs for 923 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 = -347.59881454 -347.607534429 -347.607534429 Force two-norm initial, final = 1.63155 1.11593e-05 Force max component initial, final = 1.53124 7.01008e-06 Final line search alpha, max atom move = 1 7.01008e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.708 | 28.708 | 28.708 | 0.0 | 89.73 Neigh | 1.0565 | 1.0565 | 1.0565 | 0.0 | 3.30 Comm | 0.50211 | 0.50211 | 0.50211 | 0.0 | 1.57 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.06 Other | | 1.708 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834030 -347.43285 -347.43285 295.60755 -319.12965 -62.380838 1268.3331 -347.43285 0 834100 -347.44129 -347.44129 -19.40898 1.366325 -79.731976 20.138711 -347.44129 0 834200 -347.44157 -347.44157 14.199068 17.095887 16.402961 9.0983562 -347.44157 0 834300 -347.44158 -347.44158 0.016290177 0.1980595 0.3382035 -0.48739247 -347.44158 0 834400 -347.44158 -347.44158 0.15367973 0.15465341 0.34046626 -0.034080463 -347.44158 0 834500 -347.44158 -347.44158 0.12415366 0.12246942 0.095332211 0.15465935 -347.44158 0 834600 -347.44158 -347.44158 -0.0090649016 -0.0011944527 0.020015556 -0.046015808 -347.44158 0 834700 -347.44158 -347.44158 0.00066686379 0.0018725302 0.0011013669 -0.00097330572 -347.44158 0 834800 -347.44158 -347.44158 1.6450159e-07 2.2946905e-06 2.442359e-06 -4.2435447e-06 -347.44158 0 834895 -347.44158 -347.44158 -3.4727766e-09 -3.0204695e-09 -4.9623381e-09 -2.4355223e-09 -347.44158 0 Loop time of 31.0383 on 1 procs for 865 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 = -347.432847046 -347.44158462 -347.44158462 Force two-norm initial, final = 1.66344 2.06952e-11 Force max component initial, final = 1.55381 6.08095e-12 Final line search alpha, max atom move = 1 6.08095e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.638 | 27.638 | 27.638 | 0.0 | 89.04 Neigh | 1.5272 | 1.5272 | 1.5272 | 0.0 | 4.92 Comm | 0.49526 | 0.49526 | 0.49526 | 0.0 | 1.60 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022315 | 0.022315 | 0.022315 | 0.0 | 0.07 Other | | 1.356 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 157 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 : 834895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834895 -347.39962 -347.39962 71.727969 2.4126984 -97.735431 310.50664 -347.39962 0 834900 -347.39997 -347.39997 -0.54769733 -11.722555 43.143353 -33.063889 -347.39997 0 835000 -347.40015 -347.40015 5.6305964 11.098076 6.6863202 -0.89260714 -347.40015 0 835100 -347.40015 -347.40015 -0.179993 -1.6917559 1.7102267 -0.55844978 -347.40015 0 835200 -347.40015 -347.40015 -0.53720246 -0.078711508 -1.8830268 0.35013099 -347.40015 0 835300 -347.40015 -347.40015 -0.076093112 -0.043267324 0.080873867 -0.26588588 -347.40015 0 835400 -347.40015 -347.40015 0.013112101 -0.015144402 0.02277023 0.031710477 -347.40015 0 835500 -347.40015 -347.40015 0.00057091256 0.00055294613 0.0024122488 -0.0012524573 -347.40015 0 835518 -347.40015 -347.40015 0.00093572801 -0.0023887509 7.7105111e-05 0.0051188298 -347.40015 0 Loop time of 21.8386 on 1 procs for 623 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 = -347.39961837 -347.400154398 -347.400154398 Force two-norm initial, final = 0.412974 7.35782e-06 Force max component initial, final = 0.380526 6.27289e-06 Final line search alpha, max atom move = 1 6.27289e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.481 | 19.481 | 19.481 | 0.0 | 89.20 Neigh | 0.74467 | 0.74467 | 0.74467 | 0.0 | 3.41 Comm | 0.42539 | 0.42539 | 0.42539 | 0.0 | 1.95 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.01 Other | | 1.185 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 835518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835518 -347.23085 -347.23085 289.7493 -330.43368 -56.1914 1255.873 -347.23085 0 835600 -347.23911 -347.23911 -18.833042 -59.556961 -52.78185 55.839684 -347.23911 0 835700 -347.23916 -347.23916 -5.2842543 -2.1064547 -6.861672 -6.8846361 -347.23916 0 835800 -347.23916 -347.23916 -0.025060503 0.028849761 1.188884 -1.2929152 -347.23916 0 835900 -347.23916 -347.23916 -0.033069753 -0.21527258 0.014978993 0.10108433 -347.23916 0 836000 -347.23916 -347.23916 -0.24716959 -0.28790057 -0.28504689 -0.16856131 -347.23916 0 836100 -347.23916 -347.23916 -0.039760529 0.075688733 -0.1358119 -0.05915842 -347.23916 0 836200 -347.23916 -347.23916 -0.18297781 -0.06989976 -0.25556729 -0.22346638 -347.23916 0 836300 -347.23916 -347.23916 0.075419103 0.11393769 0.10263022 0.0096893962 -347.23916 0 836400 -347.23916 -347.23916 0.00076883248 0.0011549554 0.00052490235 0.00062663966 -347.23916 0 836500 -347.23916 -347.23916 -2.0375593e-05 -0.00010672229 -0.00013381084 0.00017940635 -347.23916 0 836600 -347.23916 -347.23916 2.9133006e-07 1.5268673e-06 1.5155352e-06 -2.1684123e-06 -347.23916 0 836679 -347.23916 -347.23916 -3.5794179e-08 -9.2093541e-08 -5.1506488e-08 3.6217493e-08 -347.23916 0 Loop time of 40.4721 on 1 procs for 1161 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 = -347.230848152 -347.239158357 -347.239158357 Force two-norm initial, final = 1.6502 1.37065e-10 Force max component initial, final = 1.53921 1.12933e-10 Final line search alpha, max atom move = 1 1.12933e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.117 | 37.117 | 37.117 | 0.0 | 91.71 Neigh | 0.92455 | 0.92455 | 0.92455 | 0.0 | 2.28 Comm | 0.56018 | 0.56018 | 0.56018 | 0.0 | 1.38 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.06 Other | | 1.847 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836679 -347.08676 -347.08676 262.89971 -321.83902 -37.947585 1148.4857 -347.08676 0 836700 -347.09289 -347.09289 17.755002 -56.925888 -4.1953992 114.38629 -347.09289 0 836800 -347.09359 -347.09359 -0.84827758 0.47405863 0.62647634 -3.6453677 -347.09359 0 836900 -347.0936 -347.0936 -1.3805446 0.75558685 -2.9832464 -1.9139742 -347.0936 0 837000 -347.0936 -347.0936 -1.5195995 -1.1316094 -1.8762345 -1.5509546 -347.0936 0 837100 -347.0936 -347.0936 0.037726298 0.012195421 0.04687174 0.054111734 -347.0936 0 837200 -347.0936 -347.0936 0.033328025 -0.040547311 0.07055588 0.069975506 -347.0936 0 837300 -347.0936 -347.0936 0.12742751 0.11541782 0.12041988 0.14644482 -347.0936 0 837400 -347.0936 -347.0936 -0.017017921 -0.00050841683 -0.094482064 0.043936718 -347.0936 0 837500 -347.0936 -347.0936 -0.019666876 -0.032571657 -0.01486563 -0.011563341 -347.0936 0 837562 -347.0936 -347.0936 -0.0010655516 -0.00061015674 -0.00073144225 -0.0018550558 -347.0936 0 Loop time of 30.8216 on 1 procs for 883 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 = -347.086760482 -347.093601668 -347.093601668 Force two-norm initial, final = 1.51412 2.57828e-06 Force max component initial, final = 1.40809 2.27412e-06 Final line search alpha, max atom move = 1 2.27412e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.021 | 28.021 | 28.021 | 0.0 | 90.91 Neigh | 0.70938 | 0.70938 | 0.70938 | 0.0 | 2.30 Comm | 0.4793 | 0.4793 | 0.4793 | 0.0 | 1.56 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.01 Other | | 1.61 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 837562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837562 -346.96218 -346.96218 230.69554 -291.56896 -22.685611 1006.3412 -346.96218 0 837600 -346.96704 -346.96704 -5.0281164 10.686634 -21.115855 -4.6551286 -346.96704 0 837700 -346.96735 -346.96735 0.94467951 1.948616 1.2657738 -0.38035126 -346.96735 0 837800 -346.96736 -346.96736 0.77641657 1.5035655 0.64876817 0.17691604 -346.96736 0 837900 -346.96736 -346.96736 -0.097921921 0.93503298 0.014128682 -1.2429274 -346.96736 0 838000 -346.96736 -346.96736 0.11477827 0.017789216 -0.18309712 0.50964273 -346.96736 0 838100 -346.96736 -346.96736 -0.063524877 -0.050184264 -0.092602572 -0.047787796 -346.96736 0 838200 -346.96736 -346.96736 7.6498745e-05 0.00023352949 -0.00016829406 0.00016426081 -346.96736 0 838300 -346.96736 -346.96736 1.1853284e-07 1.2177946e-06 -8.4267122e-07 -1.9524824e-08 -346.96736 0 838400 -346.96736 -346.96736 8.6314144e-08 1.5993827e-07 -1.4284378e-07 2.4184794e-07 -346.96736 0 838433 -346.96736 -346.96736 -5.829722e-09 -9.6333552e-09 -1.3945476e-08 6.0896651e-09 -346.96736 0 Loop time of 30.912 on 1 procs for 871 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 = -346.962177359 -346.967364336 -346.967364336 Force two-norm initial, final = 1.32905 2.3426e-11 Force max component initial, final = 1.23422 1.71071e-11 Final line search alpha, max atom move = 1 1.71071e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.672 | 27.672 | 27.672 | 0.0 | 89.52 Neigh | 1.1745 | 1.1745 | 1.1745 | 0.0 | 3.80 Comm | 0.64296 | 0.64296 | 0.64296 | 0.0 | 2.08 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.01 Other | | 1.42 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 838433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838433 -346.85946 -346.85946 190.74819 -250.74653 -13.511583 836.50268 -346.85946 0 838500 -346.86295 -346.86295 0.077230576 -24.486756 5.4026869 19.315761 -346.86295 0 838600 -346.86302 -346.86302 3.1604593 1.4091164 4.3406514 3.7316102 -346.86302 0 838700 -346.86302 -346.86302 -3.207161 -2.761536 -4.1901744 -2.6697728 -346.86302 0 838800 -346.86302 -346.86302 0.18047913 0.034711287 0.28998472 0.21674138 -346.86302 0 838900 -346.86302 -346.86302 -0.22933491 -0.20202305 -0.37937707 -0.10660462 -346.86302 0 839000 -346.86302 -346.86302 -0.029682837 -0.0080451366 -0.048909855 -0.032093518 -346.86302 0 839100 -346.86302 -346.86302 -0.0019152037 -0.0008101759 -0.00048659504 -0.0044488403 -346.86302 0 839200 -346.86302 -346.86302 2.4993835e-05 0.00033556263 0.00063945123 -0.00090003236 -346.86302 0 839300 -346.86302 -346.86302 -2.676258e-07 -2.3134172e-07 6.8300694e-08 -6.3983637e-07 -346.86302 0 839400 -346.86302 -346.86302 -2.4595719e-08 -1.6696489e-08 -1.6493302e-08 -4.0597368e-08 -346.86302 0 839441 -346.86302 -346.86302 -1.1639191e-09 -1.4526944e-09 -2.0571676e-09 1.8104781e-11 -346.86302 0 Loop time of 35.138 on 1 procs for 1008 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 = -346.859456316 -346.863020446 -346.863020446 Force two-norm initial, final = 1.10725 5.25062e-12 Force max component initial, final = 1.02622 2.52421e-12 Final line search alpha, max atom move = 1 2.52421e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.416 | 32.416 | 32.416 | 0.0 | 92.25 Neigh | 0.79945 | 0.79945 | 0.79945 | 0.0 | 2.28 Comm | 0.5698 | 0.5698 | 0.5698 | 0.0 | 1.62 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0023112 | 0.0023112 | 0.0023112 | 0.0 | 0.01 Other | | 1.35 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51921 ave 51921 max 51921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51921 Ave neighs/atom = 447.595 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 : 839441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839441 -346.78005 -346.78005 148.85992 -197.30365 -7.3909501 651.27435 -346.78005 0 839500 -346.78215 -346.78215 -9.0458154 -9.1507827 -7.4041395 -10.582524 -346.78215 0 839600 -346.7822 -346.7822 -1.4711522 -3.1192521 -1.8987468 0.60454242 -346.7822 0 839700 -346.7822 -346.7822 -0.15404687 0.012644791 -3.0027887 2.5280033 -346.7822 0 839800 -346.7822 -346.7822 0.07521305 0.25698564 0.014590716 -0.045937204 -346.7822 0 839900 -346.7822 -346.7822 -0.16648419 -0.20660126 -0.10255368 -0.19029764 -346.7822 0 840000 -346.7822 -346.7822 0.027056332 0.15731561 -0.25499171 0.17884509 -346.7822 0 840100 -346.7822 -346.7822 -0.087479361 -0.10966228 -0.12798515 -0.024790651 -346.7822 0 840200 -346.7822 -346.7822 0.0195579 0.031597176 0.025905565 0.0011709586 -346.7822 0 840300 -346.7822 -346.7822 0.00069258127 0.0016836234 0.0017778499 -0.0013837295 -346.7822 0 840400 -346.7822 -346.7822 0.0054902226 0.0015827269 0.0058124778 0.0090754632 -346.7822 0 840500 -346.7822 -346.7822 -0.001115281 -0.0058286273 -0.0093781441 0.011860928 -346.7822 0 840600 -346.7822 -346.7822 1.9385398e-07 7.1825495e-08 4.3503842e-07 7.4698039e-08 -346.7822 0 840689 -346.7822 -346.7822 1.3601979e-08 4.1311838e-08 3.6601656e-09 -4.1660674e-09 -346.7822 0 Loop time of 43.0238 on 1 procs for 1248 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 = -346.780049466 -346.782203167 -346.782203167 Force two-norm initial, final = 0.862549 6.6261e-11 Force max component initial, final = 0.799184 5.07087e-11 Final line search alpha, max atom move = 1 5.07087e-11 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.707 | 39.707 | 39.707 | 0.0 | 92.29 Neigh | 0.60037 | 0.60037 | 0.60037 | 0.0 | 1.40 Comm | 0.73948 | 0.73948 | 0.73948 | 0.0 | 1.72 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.05 Modify | 0.0028274 | 0.0028274 | 0.0028274 | 0.0 | 0.01 Other | | 1.954 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 840689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840689 -346.72488 -346.72488 103.49335 -139.06799 -2.6250157 452.17306 -346.72488 0 840700 -346.72572 -346.72572 -7.1102208 -30.385839 -6.8377499 15.892927 -346.72572 0 840800 -346.72593 -346.72593 2.8427755 1.0338285 1.9370961 5.5574019 -346.72593 0 840900 -346.72594 -346.72594 -0.4984505 0.66255383 0.4149832 -2.5728885 -346.72594 0 841000 -346.72594 -346.72594 -0.78348297 -0.65664895 -0.21721861 -1.4765814 -346.72594 0 841100 -346.72594 -346.72594 -0.011329984 -0.44410476 0.053042871 0.35707193 -346.72594 0 841200 -346.72594 -346.72594 0.03930406 0.059853993 -0.014672353 0.07273054 -346.72594 0 841300 -346.72594 -346.72594 0.0004332208 0.00025461747 0.00073831221 0.00030673273 -346.72594 0 841388 -346.72594 -346.72594 6.5140845e-05 -2.4118352e-05 -2.176662e-05 0.00024130751 -346.72594 0 Loop time of 24.2267 on 1 procs for 699 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 = -346.724883589 -346.725936746 -346.725936746 Force two-norm initial, final = 0.599767 3.21489e-07 Force max component initial, final = 0.554975 2.96161e-07 Final line search alpha, max atom move = 1 2.96161e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.834 | 21.834 | 21.834 | 0.0 | 90.12 Neigh | 0.80856 | 0.80856 | 0.80856 | 0.0 | 3.34 Comm | 0.4653 | 0.4653 | 0.4653 | 0.0 | 1.92 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.017865 | 0.017865 | 0.017865 | 0.0 | 0.07 Other | | 1.101 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841388 -346.69443 -346.69443 57.196338 -77.58189 -2.0675745 251.23848 -346.69443 0 841400 -346.6947 -346.6947 -7.7115747 -11.160111 37.599921 -49.574533 -346.6947 0 841500 -346.69476 -346.69476 -1.6079633 -1.7952521 2.7981193 -5.826757 -346.69476 0 841600 -346.69476 -346.69476 1.2279766 2.8331696 0.85251243 -0.0017521004 -346.69476 0 841700 -346.69476 -346.69476 1.0348818 1.1453914 0.59502233 1.3642316 -346.69476 0 841800 -346.69476 -346.69476 0.024342387 -0.044233286 0.097023482 0.020236967 -346.69476 0 841900 -346.69476 -346.69476 -0.044082669 -0.10140255 -0.055281201 0.02443575 -346.69476 0 842000 -346.69476 -346.69476 -0.01172274 0.013264882 0.0034138134 -0.051846916 -346.69476 0 842100 -346.69476 -346.69476 0.0014299371 0.0055777526 -0.0029596881 0.0016717467 -346.69476 0 842200 -346.69476 -346.69476 -2.0263738e-05 -1.984161e-05 -1.9799435e-06 -3.896966e-05 -346.69476 0 842300 -346.69476 -346.69476 -2.3709372e-09 -1.6892028e-08 -1.643015e-09 1.1422232e-08 -346.69476 0 842339 -346.69476 -346.69476 4.061475e-09 -3.0102703e-10 5.9881355e-09 6.4973166e-09 -346.69476 0 Loop time of 30.9886 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.694428225 -346.694764335 -346.694764335 Force two-norm initial, final = 0.333616 1.15283e-11 Force max component initial, final = 0.308401 7.97549e-12 Final line search alpha, max atom move = 1 7.97549e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.853 | 28.853 | 28.853 | 0.0 | 93.11 Neigh | 0.45365 | 0.45365 | 0.45365 | 0.0 | 1.46 Comm | 0.37824 | 0.37824 | 0.37824 | 0.0 | 1.22 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.022402 | 0.022402 | 0.022402 | 0.0 | 0.07 Other | | 1.28 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 842339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842339 -346.6889 -346.6889 9.5125306 -16.342001 -0.77278217 45.652375 -346.6889 0 842400 -346.68893 -346.68893 -0.22960906 0.32907897 -1.212002 0.19409587 -346.68893 0 842500 -346.68893 -346.68893 1.0613271 1.1207421 1.9245448 0.13869443 -346.68893 0 842600 -346.68893 -346.68893 0.12958148 0.847474 -0.23280275 -0.22592681 -346.68893 0 842700 -346.68893 -346.68893 -0.0051412659 0.03295284 0.027451616 -0.075828253 -346.68893 0 842800 -346.68893 -346.68893 0.011959061 0.016794132 0.023260241 -0.0041771885 -346.68893 0 842900 -346.68893 -346.68893 0.010295004 0.013170563 0.019242966 -0.0015285159 -346.68893 0 842985 -346.68893 -346.68893 0.0016467778 0.00096495905 0.0074882033 -0.0035128289 -346.68893 0 Loop time of 20.8316 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.688902467 -346.688929626 -346.688929626 Force two-norm initial, final = 0.0642324 1.49614e-05 Force max component initial, final = 0.0560437 9.19275e-06 Final line search alpha, max atom move = 1 9.19275e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 93.47 Neigh | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.71 Comm | 0.21047 | 0.21047 | 0.21047 | 0.0 | 1.01 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.017892 | 0.017892 | 0.017892 | 0.0 | 0.09 Other | | 0.9852 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 842985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842985 -346.70833 -346.70833 -35.076177 48.634034 1.269942 -155.13251 -346.70833 0 843000 -346.70844 -346.70844 -23.181652 -48.254661 -24.769733 3.4794381 -346.70844 0 843100 -346.70846 -346.70846 0.31784112 -3.8490507 4.1494569 0.65311721 -346.70846 0 843200 -346.70847 -346.70847 -1.3015424 -2.0127167 0.78517426 -2.6770849 -346.70847 0 843300 -346.70847 -346.70847 0.033167099 0.46350388 -1.4375601 1.0735576 -346.70847 0 843400 -346.70847 -346.70847 -1.1082438 -1.8167188 -0.38522639 -1.1227861 -346.70847 0 843500 -346.70847 -346.70847 0.091979174 0.43155343 -0.080696209 -0.074919695 -346.70847 0 843600 -346.70847 -346.70847 0.082628551 0.12077416 0.1483225 -0.021211006 -346.70847 0 843700 -346.70847 -346.70847 0.0052077379 0.064517454 0.0045620949 -0.053456335 -346.70847 0 843800 -346.70847 -346.70847 -0.00010958503 -0.00056972861 0.00078480922 -0.00054383571 -346.70847 0 843900 -346.70847 -346.70847 -4.1771057e-07 -1.2943417e-07 -4.6402881e-07 -6.5966874e-07 -346.70847 0 844000 -346.70847 -346.70847 4.8550985e-09 -2.5463581e-09 9.2062398e-10 1.619103e-08 -346.70847 0 844016 -346.70847 -346.70847 -3.0672966e-09 -4.1197813e-08 3.1423619e-08 5.7230359e-10 -346.70847 0 Loop time of 34.1341 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.708328447 -346.708468745 -346.708468745 Force two-norm initial, final = 0.206702 6.49692e-11 Force max component initial, final = 0.190446 5.05724e-11 Final line search alpha, max atom move = 1 5.05724e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.571 | 31.571 | 31.571 | 0.0 | 92.49 Neigh | 0.77588 | 0.77588 | 0.77588 | 0.0 | 2.27 Comm | 0.40875 | 0.40875 | 0.40875 | 0.0 | 1.20 Output | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.06 Modify | 0.04309 | 0.04309 | 0.04309 | 0.0 | 0.13 Other | | 1.314 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844016 -346.75255 -346.75255 -79.79887 108.65749 2.013664 -350.06777 -346.75255 0 844100 -346.7532 -346.7532 4.139508 12.205269 -5.3470045 5.5602593 -346.7532 0 844200 -346.75321 -346.75321 1.5375625 3.0076972 -0.93136146 2.5363517 -346.75321 0 844300 -346.75321 -346.75321 0.51993011 -0.91297759 1.6273905 0.84537747 -346.75321 0 844400 -346.75321 -346.75321 -0.62652184 -1.2975301 -0.57068726 -0.011348216 -346.75321 0 844500 -346.75321 -346.75321 -0.22493963 -0.13813097 -0.50271445 -0.033973478 -346.75321 0 844600 -346.75321 -346.75321 0.0046150988 0.011477537 0.00074348849 0.0016242707 -346.75321 0 844700 -346.75321 -346.75321 0.00030169838 0.00014833261 0.0005814272 0.00017533532 -346.75321 0 844800 -346.75321 -346.75321 1.3311294e-07 2.3702725e-07 3.06783e-08 1.3163326e-07 -346.75321 0 844900 -346.75321 -346.75321 1.1410153e-08 -1.9296091e-08 5.4545377e-08 -1.0188273e-09 -346.75321 0 844947 -346.75321 -346.75321 -1.6395768e-08 -1.8911538e-08 -5.3782101e-08 2.3506334e-08 -346.75321 0 Loop time of 30.3261 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.752549652 -346.753207501 -346.753207501 Force two-norm initial, final = 0.464714 7.75165e-11 Force max component initial, final = 0.429735 6.60161e-11 Final line search alpha, max atom move = 1 6.60161e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.812 | 27.812 | 27.812 | 0.0 | 91.71 Neigh | 0.46787 | 0.46787 | 0.46787 | 0.0 | 1.54 Comm | 0.58881 | 0.58881 | 0.58881 | 0.0 | 1.94 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.455 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 844947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844947 -346.8212 -346.8212 -123.08816 163.71676 4.7462051 -537.72745 -346.8212 0 845000 -346.82269 -346.82269 -4.8124852 -3.3271581 -14.568497 3.4581996 -346.82269 0 845100 -346.82275 -346.82275 0.41016508 1.2737619 -1.0982783 1.0550117 -346.82275 0 845200 -346.82275 -346.82275 -0.00042361704 -0.83884863 0.50769285 0.32988493 -346.82275 0 845300 -346.82275 -346.82275 0.15952344 -2.237204 1.3097605 1.4060138 -346.82275 0 845400 -346.82275 -346.82275 -0.012398362 0.002833962 -0.065696075 0.025667026 -346.82275 0 845489 -346.82275 -346.82275 0.016105019 0.022531331 0.013098007 0.012685721 -346.82275 0 Loop time of 18.4433 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.821199204 -346.822751683 -346.822751683 Force two-norm initial, final = 0.71245 4.35554e-05 Force max component initial, final = 0.660027 2.76489e-05 Final line search alpha, max atom move = 1 2.76489e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 90.04 Neigh | 0.78953 | 0.78953 | 0.78953 | 0.0 | 4.28 Comm | 0.2953 | 0.2953 | 0.2953 | 0.0 | 1.60 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.7503 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 845489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845489 -346.91356 -346.91356 -162.07094 215.65392 10.682892 -712.54963 -346.91356 0 845500 -346.91582 -346.91582 -11.415494 -15.116005 14.254835 -33.385312 -346.91582 0 845600 -346.91631 -346.91631 -4.5837798 3.7030379 -13.94354 -3.5108376 -346.91631 0 845700 -346.91633 -346.91633 -0.055824647 4.7160205 -1.0902574 -3.7932371 -346.91633 0 845800 -346.91633 -346.91633 -1.3640489 0.083974901 -1.5061572 -2.6699645 -346.91633 0 845900 -346.91633 -346.91633 -0.058994668 -0.090154159 -0.8269599 0.74013005 -346.91633 0 846000 -346.91633 -346.91633 0.72651822 0.14724703 0.77705573 1.2552519 -346.91633 0 846100 -346.91633 -346.91633 -0.06325687 0.050974449 -0.034642215 -0.20610284 -346.91633 0 846155 -346.91633 -346.91633 0.077176194 0.066101644 0.086118442 0.079308497 -346.91633 0 Loop time of 22.6968 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.913564664 -346.916328422 -346.916328422 Force two-norm initial, final = 0.943681 0.000170356 Force max component initial, final = 0.87446 0.000105669 Final line search alpha, max atom move = 1 0.000105669 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 89.60 Neigh | 1.0026 | 1.0026 | 1.0026 | 0.0 | 4.42 Comm | 0.41441 | 0.41441 | 0.41441 | 0.0 | 1.83 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.01 Other | | 0.9407 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 846155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846155 -347.02842 -347.02842 -199.84847 254.77625 16.464082 -870.78575 -347.02842 0 846200 -347.03249 -347.03249 35.826004 -55.518054 98.631607 64.364459 -347.03249 0 846300 -347.03263 -347.03263 1.2701056 3.5268283 -2.8881889 3.1716774 -347.03263 0 846400 -347.03263 -347.03263 -1.0225324 -1.5823 0.69471466 -2.1800119 -347.03263 0 846500 -347.03263 -347.03263 0.56488669 -0.031367142 1.8472699 -0.12124274 -347.03263 0 846600 -347.03263 -347.03263 0.01112799 -0.010375901 -0.021418274 0.065178145 -347.03263 0 846700 -347.03263 -347.03263 0.013188021 0.01007587 0.022824045 0.0066641476 -347.03263 0 846800 -347.03263 -347.03263 0.0061131065 0.011397015 -0.00075125463 0.0076935591 -347.03263 0 846889 -347.03263 -347.03263 -1.2432665e-05 0.00022735088 0.00021848043 -0.0004831293 -347.03263 0 Loop time of 24.7712 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.028421944 -347.03263358 -347.03263358 Force two-norm initial, final = 1.15052 8.04371e-07 Force max component initial, final = 1.06841 5.92818e-07 Final line search alpha, max atom move = 1 5.92818e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.314 | 22.314 | 22.314 | 0.0 | 90.08 Neigh | 0.91707 | 0.91707 | 0.91707 | 0.0 | 3.70 Comm | 0.37701 | 0.37701 | 0.37701 | 0.0 | 1.52 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.01 Other | | 1.161 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846889 -347.16383 -347.16383 -230.31603 286.54908 29.106365 -1006.6035 -347.16383 0 846900 -347.1685 -347.1685 12.92505 19.271938 9.6800954 9.8231159 -347.1685 0 847000 -347.16956 -347.16956 -8.4579327 16.860225 -45.529233 3.2952092 -347.16956 0 847100 -347.16958 -347.16958 -3.7634971 -5.443316 -2.9292655 -2.9179098 -347.16958 0 847200 -347.16958 -347.16958 2.0827127 2.6546915 1.4681983 2.1252484 -347.16958 0 847300 -347.16958 -347.16958 0.043877682 0.098776295 0.30185688 -0.26900012 -347.16958 0 847400 -347.16958 -347.16958 -0.019223378 -0.0063241603 -0.017952561 -0.033393412 -347.16958 0 847500 -347.16958 -347.16958 0.00011034436 0.0039845296 -0.00087683604 -0.0027766605 -347.16958 0 847600 -347.16958 -347.16958 -0.00011560066 -0.00066000283 -0.00021632775 0.00052952862 -347.16958 0 847628 -347.16958 -347.16958 -0.00026326928 -0.00044958964 -0.00016802868 -0.00017218952 -347.16958 0 Loop time of 24.7597 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.16383338 -347.169582749 -347.169582749 Force two-norm initial, final = 1.32787 1.98645e-06 Force max component initial, final = 1.23471 5.51206e-07 Final line search alpha, max atom move = 1 5.51206e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.379 | 22.379 | 22.379 | 0.0 | 90.39 Neigh | 0.72574 | 0.72574 | 0.72574 | 0.0 | 2.93 Comm | 0.43908 | 0.43908 | 0.43908 | 0.0 | 1.77 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0016046 | 0.0016046 | 0.0016046 | 0.0 | 0.01 Other | | 1.214 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 847628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847628 -347.31676 -347.31676 -254.90685 301.29102 44.846446 -1110.858 -347.31676 0 847700 -347.32378 -347.32378 -131.25255 -61.447308 -157.38843 -174.92191 -347.32378 0 847800 -347.32395 -347.32395 0.46343427 0.078568087 0.81570963 0.4960251 -347.32395 0 847900 -347.32396 -347.32396 -0.80526916 -0.57013942 -1.5443898 -0.30127825 -347.32396 0 848000 -347.32396 -347.32396 -0.23998358 -0.13411474 -0.15927403 -0.42656198 -347.32396 0 848100 -347.32396 -347.32396 0.26218366 -0.19607189 0.15285209 0.82977077 -347.32396 0 848200 -347.32396 -347.32396 -0.048305979 -0.094991289 -0.097659191 0.047732542 -347.32396 0 848258 -347.32396 -347.32396 0.028201111 0.0070460231 -0.013163026 0.090720334 -347.32396 0 Loop time of 21.4706 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.31676005 -347.323959004 -347.323959004 Force two-norm initial, final = 1.46172 0.000115247 Force max component initial, final = 1.36216 0.000111257 Final line search alpha, max atom move = 1 0.000111257 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.274 | 19.274 | 19.274 | 0.0 | 89.77 Neigh | 0.99905 | 0.99905 | 0.99905 | 0.0 | 4.65 Comm | 0.39849 | 0.39849 | 0.39849 | 0.0 | 1.86 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.01 Other | | 0.7972 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 848258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848258 -347.48271 -347.48271 -273.376 295.44753 64.024723 -1179.6002 -347.48271 0 848300 -347.49047 -347.49047 -40.983207 -36.518706 -127.49374 41.062824 -347.49047 0 848400 -347.49101 -347.49101 -12.496695 2.950236 -25.630019 -14.810302 -347.49101 0 848500 -347.49103 -347.49103 -0.65614893 -1.8589294 3.5782278 -3.6877452 -347.49103 0 848600 -347.49103 -347.49103 -0.50152616 -1.5017183 0.17386759 -0.17672777 -347.49103 0 848700 -347.49103 -347.49103 0.26821846 0.65882491 0.37092978 -0.22509931 -347.49103 0 848800 -347.49103 -347.49103 -0.005068975 -0.02176724 -0.013874425 0.02043474 -347.49103 0 Loop time of 18.9757 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.482711801 -347.491032111 -347.491032111 Force two-norm initial, final = 1.54625 5.57851e-05 Force max component initial, final = 1.44596 2.66672e-05 Final line search alpha, max atom move = 1 2.66672e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.572 | 16.572 | 16.572 | 0.0 | 87.33 Neigh | 1.1046 | 1.1046 | 1.1046 | 0.0 | 5.82 Comm | 0.39406 | 0.39406 | 0.39406 | 0.0 | 2.08 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.11 Other | | 0.8829 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 848800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848800 -347.65537 -347.65537 -281.33374 267.23681 90.034992 -1201.273 -347.65537 0 848900 -347.66421 -347.66421 -2.6249025 -8.9580358 7.9300981 -6.8467698 -347.66421 0 849000 -347.66422 -347.66422 2.6674756 2.8406913 3.5563496 1.6053858 -347.66422 0 849100 -347.66422 -347.66422 -0.80007341 -1.6515094 -0.2159738 -0.53273704 -347.66422 0 849200 -347.66422 -347.66422 0.0021067619 -0.0034225446 -0.048866712 0.058609542 -347.66422 0 849300 -347.66422 -347.66422 0.0023546167 0.0024385906 0.028202438 -0.023577178 -347.66422 0 849400 -347.66422 -347.66422 0.016416525 0.0099383011 0.022148742 0.017162532 -347.66422 0 849500 -347.66422 -347.66422 -0.0042811438 -0.0074347308 -0.0034226321 -0.0019860685 -347.66422 0 849600 -347.66422 -347.66422 1.88406e-06 2.889853e-06 2.7117336e-06 5.0593403e-08 -347.66422 0 849689 -347.66422 -347.66422 -1.9364811e-08 -1.6050063e-08 -1.9657936e-08 -2.2386436e-08 -347.66422 0 Loop time of 29.5292 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.655370066 -347.664222534 -347.664222534 Force two-norm initial, final = 1.5679 5.32165e-11 Force max component initial, final = 1.472 2.74364e-11 Final line search alpha, max atom move = 1 2.74364e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.142 | 27.142 | 27.142 | 0.0 | 91.92 Neigh | 0.66792 | 0.66792 | 0.66792 | 0.0 | 2.26 Comm | 0.49462 | 0.49462 | 0.49462 | 0.0 | 1.68 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.038549 | 0.038549 | 0.038549 | 0.0 | 0.13 Other | | 1.186 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 849689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849689 -347.82643 -347.82643 -273.20218 215.90888 126.73198 -1162.2474 -347.82643 0 849700 -347.83293 -347.83293 290.19223 444.54425 120.17151 305.86094 -347.83293 0 849800 -347.83476 -347.83476 14.835481 25.066063 35.98421 -16.54383 -347.83476 0 849900 -347.83493 -347.83493 -11.440659 -16.672576 -5.9896554 -11.659746 -347.83493 0 850000 -347.83495 -347.83495 1.6184085 3.3946585 1.1248568 0.33571044 -347.83495 0 850100 -347.83495 -347.83495 2.4480996 5.0362606 1.1057055 1.2023328 -347.83495 0 850200 -347.83495 -347.83495 -0.30470864 -0.27480888 -1.059089 0.41977191 -347.83495 0 850300 -347.83495 -347.83495 0.187317 -0.074879094 0.71797415 -0.081144057 -347.83495 0 850400 -347.83495 -347.83495 0.025604491 0.019180579 0.038098997 0.019533899 -347.83495 0 850500 -347.83495 -347.83495 0.046817287 0.029429668 0.13865251 -0.027630314 -347.83495 0 850600 -347.83495 -347.83495 -0.023473941 -0.028138454 0.0091452631 -0.051428632 -347.83495 0 850700 -347.83495 -347.83495 0.0035356449 0.0058278858 0.0050160264 -0.00023697747 -347.83495 0 850800 -347.83495 -347.83495 -1.5552983e-05 -0.0010291783 -0.00029864457 0.0012811639 -347.83495 0 850881 -347.83495 -347.83495 -8.8977442e-08 -3.0229759e-07 -2.7275039e-07 3.0811565e-07 -347.83495 0 Loop time of 40.2823 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.826433254 -347.834947897 -347.834947897 Force two-norm initial, final = 1.51199 8.65252e-10 Force max component initial, final = 1.42368 3.77494e-10 Final line search alpha, max atom move = 1 3.77494e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.136 | 36.136 | 36.136 | 0.0 | 89.71 Neigh | 1.7516 | 1.7516 | 1.7516 | 0.0 | 4.35 Comm | 0.62082 | 0.62082 | 0.62082 | 0.0 | 1.54 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.05 Other | | 1.755 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 191 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 : 850881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850881 -347.98565 -347.98565 -252.4272 137.20431 168.14876 -1062.6347 -347.98565 0 850900 -347.99199 -347.99199 72.867509 241.30034 -211.01444 188.31663 -347.99199 0 851000 -347.9929 -347.9929 1.2309158 0.88258878 1.3907112 1.4194475 -347.9929 0 851100 -347.99291 -347.99291 -1.9090166 -3.2143847 -0.45022344 -2.0624416 -347.99291 0 851200 -347.99291 -347.99291 0.46313538 0.6867039 0.34666858 0.35603365 -347.99291 0 851300 -347.99291 -347.99291 -0.43650277 0.65533611 0.50198577 -2.4668302 -347.99291 0 851400 -347.99291 -347.99291 -0.036153072 -0.53726316 0.02832139 0.40048255 -347.99291 0 851500 -347.99291 -347.99291 -0.021217714 0.11974529 0.11323725 -0.29663568 -347.99291 0 851600 -347.99291 -347.99291 0.0026466202 0.093574776 0.050052315 -0.13568723 -347.99291 0 851671 -347.99291 -347.99291 -0.047780374 -0.04689747 -0.046975618 -0.049468034 -347.99291 0 Loop time of 26.7728 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.985648224 -347.992907801 -347.992907801 Force two-norm initial, final = 1.38003 0.000103055 Force max component initial, final = 1.30122 6.05876e-05 Final line search alpha, max atom move = 1 6.05876e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.147 | 24.147 | 24.147 | 0.0 | 90.19 Neigh | 1.023 | 1.023 | 1.023 | 0.0 | 3.82 Comm | 0.47453 | 0.47453 | 0.47453 | 0.0 | 1.77 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.01 Other | | 1.126 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 105 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 : 851671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851671 -348.12183 -348.12183 -214.59804 34.301857 214.9338 -893.02977 -348.12183 0 851700 -348.12637 -348.12637 29.121695 -44.352851 60.799924 70.918013 -348.12637 0 851800 -348.12707 -348.12707 -0.20089244 -0.2428343 0.052430805 -0.41227383 -348.12707 0 851900 -348.12708 -348.12708 3.3206587 -0.33363143 8.5489577 1.7466499 -348.12708 0 852000 -348.12708 -348.12708 0.14538257 0.46914452 -0.054401186 0.021404383 -348.12708 0 852100 -348.12708 -348.12708 -0.86587687 -0.65803068 -1.2194799 -0.72011999 -348.12708 0 852200 -348.12708 -348.12708 0.31501915 0.35544347 0.23670905 0.35290494 -348.12708 0 852300 -348.12708 -348.12708 -0.23555808 -0.43358766 -0.19559059 -0.07749598 -348.12708 0 852400 -348.12708 -348.12708 0.034252981 0.10751913 0.043465249 -0.04822544 -348.12708 0 852500 -348.12708 -348.12708 -1.9370232e-05 2.3087768e-05 -8.1147796e-05 -5.0666899e-08 -348.12708 0 852600 -348.12708 -348.12708 -4.0032964e-07 -3.6295591e-07 -4.5521517e-07 -3.8281785e-07 -348.12708 0 852700 -348.12708 -348.12708 1.3025315e-08 1.5359205e-08 4.4680079e-09 1.9248732e-08 -348.12708 0 852781 -348.12708 -348.12708 5.2081752e-09 -7.8277317e-10 1.1491944e-08 4.9153552e-09 -348.12708 0 Loop time of 36.8349 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.121833339 -348.127080291 -348.127080291 Force two-norm initial, final = 1.16955 1.54e-11 Force max component initial, final = 1.09322 1.40634e-11 Final line search alpha, max atom move = 1 1.40634e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.514 | 33.514 | 33.514 | 0.0 | 90.98 Neigh | 0.9449 | 0.9449 | 0.9449 | 0.0 | 2.57 Comm | 0.62564 | 0.62564 | 0.62564 | 0.0 | 1.70 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.022663 | 0.022663 | 0.022663 | 0.0 | 0.06 Other | | 1.727 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 852781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852781 -348.22459 -348.22459 -161.81194 -85.198789 264.2891 -664.52614 -348.22459 0 852800 -348.22705 -348.22705 -1.10136 -18.649951 60.268404 -44.922532 -348.22705 0 852900 -348.22749 -348.22749 4.9165617 21.554235 3.4561645 -10.260714 -348.22749 0 853000 -348.22755 -348.22755 7.1039337 7.7946134 9.8758006 3.6413871 -348.22755 0 853100 -348.22756 -348.22756 3.0294218 3.6089052 4.5045943 0.97476603 -348.22756 0 853200 -348.22756 -348.22756 0.23211741 0.21095954 0.26434898 0.22104372 -348.22756 0 853300 -348.22756 -348.22756 0.69963317 0.68786165 0.68153072 0.72950713 -348.22756 0 853400 -348.22756 -348.22756 -0.0080866427 0.14451072 -0.055930239 -0.11284041 -348.22756 0 853500 -348.22756 -348.22756 -0.018077184 0.018925232 -0.042652353 -0.030504431 -348.22756 0 853555 -348.22756 -348.22756 0.049774566 0.054754389 0.035384988 0.059184321 -348.22756 0 Loop time of 27.8213 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.224585777 -348.227562685 -348.227562685 Force two-norm initial, final = 0.913639 0.000108034 Force max component initial, final = 0.813297 7.24448e-05 Final line search alpha, max atom move = 1 7.24448e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.823 | 23.823 | 23.823 | 0.0 | 85.63 Neigh | 2.315 | 2.315 | 2.315 | 0.0 | 8.32 Comm | 0.63155 | 0.63155 | 0.63155 | 0.0 | 2.27 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.08 Other | | 1.03 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853555 -348.28673 -348.28673 -96.227175 -207.17656 311.91831 -393.42327 -348.28673 0 853600 -348.2878 -348.2878 3.1149003 -12.691651 20.919181 1.11717 -348.2878 0 853700 -348.28786 -348.28786 -0.36518009 -1.3824267 0.40072669 -0.11384026 -348.28786 0 853800 -348.28786 -348.28786 -0.58060908 -0.67136792 -1.234605 0.16414564 -348.28786 0 853900 -348.28786 -348.28786 0.032927346 0.11684772 -0.13173777 0.11367208 -348.28786 0 854000 -348.28786 -348.28786 -0.037354054 -0.05400739 -0.026120816 -0.031933956 -348.28786 0 854098 -348.28786 -348.28786 -0.025160605 -0.032330748 -0.018038241 -0.025112825 -348.28786 0 Loop time of 18.4155 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.286728479 -348.287864552 -348.287864552 Force two-norm initial, final = 0.680577 6.39531e-05 Force max component initial, final = 0.481417 3.95629e-05 Final line search alpha, max atom move = 1 3.95629e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.314 | 16.314 | 16.314 | 0.0 | 88.59 Neigh | 0.86158 | 0.86158 | 0.86158 | 0.0 | 4.68 Comm | 0.42116 | 0.42116 | 0.42116 | 0.0 | 2.29 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.8177 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854098 -348.30641 -348.30641 -31.13889 -321.54032 347.15283 -119.02918 -348.30641 0 854100 -348.30652 -348.30652 -16.07041 -2.3614679 -41.172427 -4.6773353 -348.30652 0 854200 -348.30664 -348.30664 -3.4135785 1.1439977 -4.0541865 -7.3305468 -348.30664 0 854300 -348.30665 -348.30665 -1.1507822 -0.057799262 -0.50689602 -2.8876513 -348.30665 0 854400 -348.30665 -348.30665 0.023503994 0.83328327 -0.58416273 -0.17860855 -348.30665 0 854500 -348.30665 -348.30665 0.0026918743 -0.058974855 0.085127249 -0.018076772 -348.30665 0 854600 -348.30665 -348.30665 0.0031586016 0.00035304781 0.0093967157 -0.00027395874 -348.30665 0 854700 -348.30665 -348.30665 0.00058587882 0.0051067841 -0.010382838 0.0070336905 -348.30665 0 854800 -348.30665 -348.30665 0.00014390886 5.8308781e-05 8.6192984e-05 0.0002872248 -348.30665 0 854840 -348.30665 -348.30665 1.2678432e-06 -0.00015877511 0.00013856157 2.4017063e-05 -348.30665 0 Loop time of 24.2045 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.30641304 -348.306646329 -348.306646329 Force two-norm initial, final = 0.599272 2.69302e-07 Force max component initial, final = 0.424755 1.94306e-07 Final line search alpha, max atom move = 1 1.94306e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.338 | 22.338 | 22.338 | 0.0 | 92.29 Neigh | 0.29277 | 0.29277 | 0.29277 | 0.0 | 1.21 Comm | 0.40737 | 0.40737 | 0.40737 | 0.0 | 1.68 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.01 Other | | 1.164 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 854840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854840 -348.28773 -348.28773 29.295968 -410.80949 369.41685 129.28054 -348.28773 0 854900 -348.288 -348.288 -1.8880745 0.77896233 -0.22514824 -6.2180375 -348.288 0 855000 -348.288 -348.288 0.43431183 1.7585229 -0.6050448 0.14945737 -348.288 0 855100 -348.288 -348.288 -0.84807341 0.46032737 -1.3288565 -1.6756911 -348.288 0 855200 -348.288 -348.288 0.16869748 0.22920661 0.091407435 0.18547839 -348.288 0 855300 -348.288 -348.288 -0.03678886 -0.15898291 0.24420165 -0.19558532 -348.288 0 855400 -348.288 -348.288 0.0038527741 0.00096657853 0.0074081818 0.0031835621 -348.288 0 855500 -348.288 -348.288 4.6752396e-06 -3.8459868e-05 2.848316e-05 2.4002428e-05 -348.288 0 855600 -348.288 -348.288 1.4446649e-05 4.4646547e-06 2.4123302e-05 1.475199e-05 -348.288 0 855629 -348.288 -348.288 1.2179142e-07 7.4814584e-08 1.8472386e-07 1.058358e-07 -348.288 0 Loop time of 25.7428 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 = -348.28772897 -348.2880039 -348.2880039 Force two-norm initial, final = 0.696219 2.79053e-10 Force max component initial, final = 0.502625 2.25954e-10 Final line search alpha, max atom move = 1 2.25954e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.984 | 23.984 | 23.984 | 0.0 | 93.17 Neigh | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.19 Comm | 0.39957 | 0.39957 | 0.39957 | 0.0 | 1.55 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.01 Other | | 1.05 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 855629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855629 -348.23937 -348.23937 77.92726 -464.9468 371.18076 327.54782 -348.23937 0 855700 -348.24022 -348.24022 9.8859594 26.87276 21.973714 -19.188597 -348.24022 0 855800 -348.24023 -348.24023 -1.4718777 -2.3706809 -3.4843869 1.4394348 -348.24023 0 855900 -348.24023 -348.24023 -0.28166889 -0.96121379 0.55498503 -0.43877792 -348.24023 0 856000 -348.24023 -348.24023 0.43862238 0.55752538 0.26826871 0.49007303 -348.24023 0 856100 -348.24023 -348.24023 0.051043479 0.070397657 0.063374072 0.019358708 -348.24023 0 856156 -348.24023 -348.24023 0.0035690204 0.0035915497 -0.0084669604 0.015582472 -348.24023 0 Loop time of 17.6853 on 1 procs for 527 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.239372343 -348.240231954 -348.240231954 Force two-norm initial, final = 0.839657 2.80821e-05 Force max component initial, final = 0.568879 1.90642e-05 Final line search alpha, max atom move = 1 1.90642e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.103 | 16.103 | 16.103 | 0.0 | 91.05 Neigh | 0.51662 | 0.51662 | 0.51662 | 0.0 | 2.92 Comm | 0.36907 | 0.36907 | 0.36907 | 0.0 | 2.09 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.01 Other | | 0.6955 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 856156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856156 -348.17229 -348.17229 110.7289 -481.43494 355.20457 458.41708 -348.17229 0 856200 -348.1737 -348.1737 7.8128711 24.863248 9.2902147 -10.71485 -348.1737 0 856300 -348.17377 -348.17377 -1.5816243 -3.7654256 -3.0461415 2.0666944 -348.17377 0 856400 -348.17377 -348.17377 -0.48456652 -0.19533273 -1.037722 -0.22064484 -348.17377 0 856500 -348.17377 -348.17377 -0.24441469 -0.24409588 -0.33296598 -0.15618221 -348.17377 0 856600 -348.17377 -348.17377 0.0021676667 -0.0041701953 0.0066348475 0.0040383479 -348.17377 0 856700 -348.17377 -348.17377 0.00050401799 0.00011108588 0.00073652307 0.00066444501 -348.17377 0 856800 -348.17377 -348.17377 3.6612019e-06 4.1865474e-07 -3.2185157e-06 1.3783467e-05 -348.17377 0 856900 -348.17377 -348.17377 -4.232774e-10 -1.936979e-08 5.8834886e-09 1.2216469e-08 -348.17377 0 856933 -348.17377 -348.17377 1.4163043e-09 -3.2225263e-09 -1.509297e-08 2.2564409e-08 -348.17377 0 Loop time of 25.9652 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.172289519 -348.173767847 -348.173767847 Force two-norm initial, final = 0.937215 6.76329e-11 Force max component initial, final = 0.589099 2.76078e-11 Final line search alpha, max atom move = 1 2.76078e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.81 | 23.81 | 23.81 | 0.0 | 91.70 Neigh | 0.57759 | 0.57759 | 0.57759 | 0.0 | 2.22 Comm | 0.53822 | 0.53822 | 0.53822 | 0.0 | 2.07 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0017927 | 0.0017927 | 0.0017927 | 0.0 | 0.01 Other | | 1.037 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856933 -348.09724 -348.09724 126.11237 -462.36964 322.29473 518.412 -348.09724 0 857000 -348.09899 -348.09899 27.564696 41.282261 20.363373 21.048454 -348.09899 0 857100 -348.09903 -348.09903 1.4330949 -1.3233053 5.1813023 0.44128769 -348.09903 0 857200 -348.09903 -348.09903 0.20904506 0.8537431 -0.20464515 -0.021962788 -348.09903 0 857300 -348.09903 -348.09903 0.1376374 0.10373551 0.15502966 0.15414703 -348.09903 0 857400 -348.09903 -348.09903 -0.18365095 -0.39553684 -0.18138719 0.025971181 -348.09903 0 857500 -348.09903 -348.09903 0.0040561878 0.0088426967 0.0076033657 -0.004277499 -348.09903 0 857600 -348.09903 -348.09903 -0.00092096932 -0.0015705416 -0.0011079753 -8.4390983e-05 -348.09903 0 857700 -348.09903 -348.09903 -1.3218253e-06 4.0421124e-06 -6.4387328e-06 -1.5688553e-06 -348.09903 0 857800 -348.09903 -348.09903 2.6686672e-09 -7.3294943e-09 1.1099057e-08 4.2364391e-09 -348.09903 0 857802 -348.09903 -348.09903 5.5069731e-08 1.0774422e-07 4.6666949e-09 5.2798276e-08 -348.09903 0 Loop time of 28.7525 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.097238542 -348.099029777 -348.099029777 Force two-norm initial, final = 0.955679 1.4948e-10 Force max component initial, final = 0.634416 1.31912e-10 Final line search alpha, max atom move = 1 1.31912e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.477 | 26.477 | 26.477 | 0.0 | 92.09 Neigh | 0.70636 | 0.70636 | 0.70636 | 0.0 | 2.46 Comm | 0.47197 | 0.47197 | 0.47197 | 0.0 | 1.64 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.01 Other | | 1.095 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 857802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857802 -348.02353 -348.02353 126.20417 -414.53633 277.53081 515.61803 -348.02353 0 857900 -348.02522 -348.02522 -13.374245 -11.858659 -18.451997 -9.8120784 -348.02522 0 858000 -348.02524 -348.02524 1.1272529 1.3332405 0.83595488 1.2125633 -348.02524 0 858100 -348.02524 -348.02524 0.0058537236 0.34138431 0.10053813 -0.42436127 -348.02524 0 858200 -348.02524 -348.02524 -0.1934858 -0.2349591 -0.17406139 -0.17143691 -348.02524 0 858300 -348.02524 -348.02524 -0.02471984 -0.06839188 -0.012239366 0.0064717274 -348.02524 0 858400 -348.02524 -348.02524 -8.1823493e-05 -0.0023243574 -0.0040072214 0.0060861082 -348.02524 0 858500 -348.02524 -348.02524 -5.5384249e-05 2.8354769e-05 6.5148975e-05 -0.00025965649 -348.02524 0 858600 -348.02524 -348.02524 -8.1549229e-07 -7.8976164e-07 -8.5415685e-07 -8.0255837e-07 -348.02524 0 858700 -348.02524 -348.02524 2.5161384e-09 2.5497945e-09 3.3841831e-11 4.9647788e-09 -348.02524 0 858703 -348.02524 -348.02524 -1.4089061e-09 5.6168715e-11 -3.0353943e-09 -1.2474926e-09 -348.02524 0 Loop time of 29.8471 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.023525832 -348.02523698 -348.02523698 Force two-norm initial, final = 0.897397 5.22028e-12 Force max component initial, final = 0.631079 3.71497e-12 Final line search alpha, max atom move = 1 3.71497e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.468 | 27.468 | 27.468 | 0.0 | 92.03 Neigh | 0.63112 | 0.63112 | 0.63112 | 0.0 | 2.11 Comm | 0.33713 | 0.33713 | 0.33713 | 0.0 | 1.13 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.022312 | 0.022312 | 0.022312 | 0.0 | 0.07 Other | | 1.388 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858703 -347.9584 -347.9584 112.93585 -345.73956 225.13885 459.40825 -347.9584 0 858800 -347.95973 -347.95973 4.6940403 10.3318 3.7738916 -0.023570815 -347.95973 0 858900 -347.95973 -347.95973 -2.8266172 -3.269463 -6.1448842 0.93449571 -347.95973 0 859000 -347.95973 -347.95973 -0.63478635 -1.4159906 1.1492402 -1.6376087 -347.95973 0 859100 -347.95973 -347.95973 -0.49183497 -0.57831881 -0.55999274 -0.33719335 -347.95973 0 859200 -347.95973 -347.95973 0.42820921 0.14840259 0.43533754 0.7008875 -347.95973 0 859300 -347.95973 -347.95973 0.023187762 0.077836608 0.17516821 -0.18344153 -347.95973 0 859400 -347.95973 -347.95973 -0.088408233 0.055932374 -0.064891439 -0.25626564 -347.95973 0 859500 -347.95973 -347.95973 0.0030881217 -0.0033612861 0.0021586028 0.010467048 -347.95973 0 859600 -347.95973 -347.95973 0.003978091 -0.0051248266 9.0478663e-05 0.016968621 -347.95973 0 859700 -347.95973 -347.95973 0.0085321449 0.001200693 0.0016798529 0.022715889 -347.95973 0 859711 -347.95973 -347.95973 0.010033753 0.018200938 0.016986276 -0.0050859546 -347.95973 0 Loop time of 33.0489 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.958399006 -347.959731256 -347.959731256 Force two-norm initial, final = 0.77349 3.12451e-05 Force max component initial, final = 0.562357 2.2287e-05 Final line search alpha, max atom move = 1 2.2287e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 92.57 Neigh | 0.33734 | 0.33734 | 0.33734 | 0.0 | 1.02 Comm | 0.67304 | 0.67304 | 0.67304 | 0.0 | 2.04 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0021896 | 0.0021896 | 0.0021896 | 0.0 | 0.01 Other | | 1.441 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 859711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859711 -347.90713 -347.90713 89.723596 -262.09276 167.48854 363.775 -347.90713 0 859800 -347.90795 -347.90795 -4.4649217 -8.4988168 -3.6177272 -1.2782211 -347.90795 0 859900 -347.90796 -347.90796 1.2633115 1.1848441 3.1013441 -0.49625387 -347.90796 0 860000 -347.90796 -347.90796 -0.020920413 0.080850948 -0.31190034 0.16828815 -347.90796 0 860100 -347.90796 -347.90796 0.025928486 0.3209778 -0.036234119 -0.20695822 -347.90796 0 860200 -347.90796 -347.90796 -0.046779793 -0.17905618 -0.050168155 0.088884951 -347.90796 0 860222 -347.90796 -347.90796 -0.040441773 -0.16497355 0.015873102 0.027775126 -347.90796 0 Loop time of 17.3977 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 = -347.907132608 -347.907963956 -347.907963956 Force two-norm initial, final = 0.600156 0.000208759 Force max component initial, final = 0.445347 0.000202019 Final line search alpha, max atom move = 1 0.000202019 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.548 | 15.548 | 15.548 | 0.0 | 89.37 Neigh | 0.93476 | 0.93476 | 0.93476 | 0.0 | 5.37 Comm | 0.21063 | 0.21063 | 0.21063 | 0.0 | 1.21 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.01 Other | | 0.7026 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860222 -347.87327 -347.87327 57.831204 -170.06674 105.41686 238.1435 -347.87327 0 860300 -347.87363 -347.87363 8.9426446 13.310933 5.3163622 8.2006387 -347.87363 0 860400 -347.87363 -347.87363 -1.1884063 -4.2277211 2.2754375 -1.6129353 -347.87363 0 860500 -347.87363 -347.87363 -0.98106728 1.0325603 -4.0255973 0.04983512 -347.87363 0 860600 -347.87363 -347.87363 0.71942885 1.1272277 0.077483812 0.95357499 -347.87363 0 860700 -347.87363 -347.87363 -0.0063734404 -0.025427226 0.032161247 -0.025854342 -347.87363 0 860800 -347.87363 -347.87363 -0.021667112 -0.03826134 -0.026770454 3.0459569e-05 -347.87363 0 860900 -347.87363 -347.87363 0.0016000615 -0.0015724022 -0.00073980401 0.0071123907 -347.87363 0 861000 -347.87363 -347.87363 0.00062319994 0.00064485685 0.00024217752 0.00098256545 -347.87363 0 861100 -347.87363 -347.87363 0.00052434613 0.00032558522 0.0010211238 0.00022632938 -347.87363 0 861200 -347.87363 -347.87363 0.00058074235 0.00028992992 0.00024858032 0.0012037168 -347.87363 0 861300 -347.87363 -347.87363 -4.2968171e-07 -0.00022188864 0.00023390506 -1.3305464e-05 -347.87363 0 861400 -347.87363 -347.87363 1.0520515e-07 -8.6702542e-08 1.7440589e-07 2.2791212e-07 -347.87363 0 861476 -347.87363 -347.87363 -1.4085533e-08 -2.7076345e-08 -9.6205871e-10 -1.4218195e-08 -347.87363 0 Loop time of 41.1971 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.873267755 -347.87363383 -347.87363383 Force two-norm initial, final = 0.390501 4.23648e-11 Force max component initial, final = 0.291569 3.31561e-11 Final line search alpha, max atom move = 1 3.31561e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.359 | 38.359 | 38.359 | 0.0 | 93.11 Neigh | 0.50517 | 0.50517 | 0.50517 | 0.0 | 1.23 Comm | 0.71454 | 0.71454 | 0.71454 | 0.0 | 1.73 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.0027797 | 0.0027797 | 0.0027797 | 0.0 | 0.01 Other | | 1.615 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861476 -347.85888 -347.85888 25.806083 -69.644001 43.687475 103.37478 -347.85888 0 861500 -347.85895 -347.85895 9.4675029 2.5765106 16.382828 9.4431699 -347.85895 0 861600 -347.85895 -347.85895 -0.53023135 -0.25735977 0.44838422 -1.7817185 -347.85895 0 861700 -347.85895 -347.85895 -0.94161319 -0.67811348 -0.78668781 -1.3600383 -347.85895 0 861800 -347.85895 -347.85895 0.19384292 0.078904186 0.16322642 0.33939815 -347.85895 0 861900 -347.85895 -347.85895 -0.04127176 -0.0084385281 -0.12233644 0.0069596859 -347.85895 0 861936 -347.85895 -347.85895 0.074763359 0.060824223 0.060135076 0.10333078 -347.85895 0 Loop time of 14.9491 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.858879934 -347.858954941 -347.858954941 Force two-norm initial, final = 0.166398 0.000172908 Force max component initial, final = 0.126574 0.000126518 Final line search alpha, max atom move = 1 0.000126518 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 94.03 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 1.00 Comm | 0.23602 | 0.23602 | 0.23602 | 0.0 | 1.58 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.01 Other | | 0.5052 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 861936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861936 -347.86483 -347.86483 -10.178299 27.197956 -17.155633 -40.577218 -347.86483 0 862000 -347.86485 -347.86485 -0.41250221 -6.4479424 3.0870384 2.1233973 -347.86485 0 862100 -347.86485 -347.86485 0.43646471 0.15712111 -0.31238604 1.4646591 -347.86485 0 862200 -347.86485 -347.86485 0.16426656 0.085028012 0.034564242 0.37320742 -347.86485 0 862300 -347.86485 -347.86485 -0.014254469 0.0070180514 0.0033196241 -0.053101083 -347.86485 0 862400 -347.86485 -347.86485 0.1495182 0.1322133 0.09936179 0.21697952 -347.86485 0 862500 -347.86485 -347.86485 0.08364351 0.037537687 0.10662915 0.1067637 -347.86485 0 862600 -347.86485 -347.86485 -0.012984537 -0.0054447448 -0.023356269 -0.010152596 -347.86485 0 862700 -347.86485 -347.86485 0.0011381086 0.0043545865 0.0033169037 -0.0042571644 -347.86485 0 862800 -347.86485 -347.86485 0.0064023143 0.007534674 0.0061272228 0.0055450461 -347.86485 0 862824 -347.86485 -347.86485 0.0050498609 0.0010306978 0.0062478566 0.0078710284 -347.86485 0 Loop time of 28.8225 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.864830199 -347.864850285 -347.864850285 Force two-norm initial, final = 0.0665094 1.29357e-05 Force max component initial, final = 0.0496851 9.6378e-06 Final line search alpha, max atom move = 1 9.6378e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.982 | 26.982 | 26.982 | 0.0 | 93.62 Neigh | 0.17906 | 0.17906 | 0.17906 | 0.0 | 0.62 Comm | 0.40237 | 0.40237 | 0.40237 | 0.0 | 1.40 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 1.256 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 862824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862824 -347.89076 -347.89076 -44.030378 125.05898 -77.565637 -179.58448 -347.89076 0 862900 -347.89097 -347.89097 1.5700552 1.097913 1.9795269 1.6327257 -347.89097 0 863000 -347.89097 -347.89097 0.55945427 -0.15574154 1.6118036 0.22230073 -347.89097 0 863100 -347.89097 -347.89097 -0.21266944 -0.060969118 -0.28588 -0.2911592 -347.89097 0 863200 -347.89097 -347.89097 -0.009764171 -0.0020072038 -0.0074064586 -0.01987885 -347.89097 0 863300 -347.89097 -347.89097 -0.00032307324 0.00082627187 0.00049941897 -0.0022949106 -347.89097 0 863400 -347.89097 -347.89097 -0.00083405927 0.00049370118 -0.00091877465 -0.0020771044 -347.89097 0 863500 -347.89097 -347.89097 -7.1521092e-05 -0.00017638835 8.179481e-05 -0.00011996973 -347.89097 0 863600 -347.89097 -347.89097 -3.9610363e-07 -3.7786946e-07 -4.0758622e-07 -4.0285522e-07 -347.89097 0 863620 -347.89097 -347.89097 3.3835065e-08 3.7663752e-08 3.6202292e-08 2.763915e-08 -347.89097 0 Loop time of 26.1979 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.89076298 -347.890973999 -347.890973999 Force two-norm initial, final = 0.291568 7.90889e-11 Force max component initial, final = 0.219891 4.61115e-11 Final line search alpha, max atom move = 1 4.61115e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.975 | 23.975 | 23.975 | 0.0 | 91.52 Neigh | 0.6313 | 0.6313 | 0.6313 | 0.0 | 2.41 Comm | 0.45906 | 0.45906 | 0.45906 | 0.0 | 1.75 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.01 Other | | 1.13 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 863620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863620 -347.93507 -347.93507 -75.197631 217.26654 -136.30778 -306.55165 -347.93507 0 863700 -347.93567 -347.93567 -0.33516957 1.9113643 -0.50617884 -2.4106942 -347.93567 0 863800 -347.93568 -347.93568 -1.7755109 -1.974137 -1.3320424 -2.0203533 -347.93568 0 863900 -347.93568 -347.93568 -0.28789179 -0.50755259 -0.53567042 0.17954763 -347.93568 0 864000 -347.93568 -347.93568 0.70286289 0.79203707 0.85718671 0.45936489 -347.93568 0 864100 -347.93568 -347.93568 0.0046975063 0.012749366 -0.074554381 0.075897534 -347.93568 0 864200 -347.93568 -347.93568 0.13218677 0.10282922 0.12619313 0.16753795 -347.93568 0 864300 -347.93568 -347.93568 0.050314497 0.072577664 0.082716537 -0.0043507088 -347.93568 0 864400 -347.93568 -347.93568 -0.0098506788 -0.0074631341 -0.0019294555 -0.020159447 -347.93568 0 864500 -347.93568 -347.93568 0.009198722 0.013094861 0.0090294423 0.0054718628 -347.93568 0 864600 -347.93568 -347.93568 -0.0007309988 -0.00099035814 -0.0020497511 0.00084711283 -347.93568 0 864671 -347.93568 -347.93568 -0.0023662877 -0.00031551709 -0.0036738685 -0.0031094774 -347.93568 0 Loop time of 34.4402 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.935072833 -347.935676682 -347.935676682 Force two-norm initial, final = 0.50131 6.20898e-06 Force max component initial, final = 0.375336 4.49825e-06 Final line search alpha, max atom move = 1 4.49825e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.853 | 31.853 | 31.853 | 0.0 | 92.49 Neigh | 0.66078 | 0.66078 | 0.66078 | 0.0 | 1.92 Comm | 0.50273 | 0.50273 | 0.50273 | 0.0 | 1.46 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0023043 | 0.0023043 | 0.0023043 | 0.0 | 0.01 Other | | 1.421 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 864671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864671 -347.99485 -347.99485 -100.0191 301.16522 -192.2904 -408.93211 -347.99485 0 864700 -347.99583 -347.99583 -10.783194 8.3725649 -22.433002 -18.289144 -347.99583 0 864800 -347.99593 -347.99593 0.10858559 1.6212482 -2.8480639 1.5525725 -347.99593 0 864900 -347.99594 -347.99594 0.17884963 1.4497745 0.62255815 -1.5357837 -347.99594 0 865000 -347.99594 -347.99594 -0.24753795 -0.47494318 -0.27380921 0.0061385417 -347.99594 0 865100 -347.99594 -347.99594 -0.23502636 -0.0007841608 0.054541563 -0.75883649 -347.99594 0 865200 -347.99594 -347.99594 0.047389362 0.036274734 0.057981042 0.04791231 -347.99594 0 865300 -347.99594 -347.99594 0.0094303138 0.0077617692 0.0093407461 0.011188426 -347.99594 0 865400 -347.99594 -347.99594 0.00031453134 0.00031687713 0.00031451553 0.00031220136 -347.99594 0 865500 -347.99594 -347.99594 9.9548634e-09 6.2397899e-08 -1.2530621e-07 9.2772897e-08 -347.99594 0 865600 -347.99594 -347.99594 1.5324145e-09 1.4029059e-09 2.3777636e-09 8.1657399e-10 -347.99594 0 865649 -347.99594 -347.99594 3.7011906e-09 -1.7141249e-09 3.0545394e-09 9.7631571e-09 -347.99594 0 Loop time of 31.8191 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.99484848 -347.995937553 -347.995937553 Force two-norm initial, final = 0.680546 1.2805e-11 Force max component initial, final = 0.500654 1.19539e-11 Final line search alpha, max atom move = 1 1.19539e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.467 | 29.467 | 29.467 | 0.0 | 92.61 Neigh | 0.44892 | 0.44892 | 0.44892 | 0.0 | 1.41 Comm | 0.71045 | 0.71045 | 0.71045 | 0.0 | 2.23 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0021913 | 0.0021913 | 0.0021913 | 0.0 | 0.01 Other | | 1.19 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 865649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865649 -348.06558 -348.06558 -117.77275 371.51644 -244.69062 -480.14407 -348.06558 0 865700 -348.06705 -348.06705 -4.5252222 -3.7997063 -8.8663342 -0.90962607 -348.06705 0 865800 -348.06711 -348.06711 2.217495 6.5200669 0.59663869 -0.46422048 -348.06711 0 865900 -348.06711 -348.06711 0.91171228 -0.04869971 1.2056722 1.5781644 -348.06711 0 866000 -348.06711 -348.06711 -0.014958553 -0.011135516 -0.025641569 -0.0080985728 -348.06711 0 866100 -348.06711 -348.06711 0.011494814 0.0039052462 0.02322359 0.0073556064 -348.06711 0 866200 -348.06711 -348.06711 0.0025349375 0.00070057134 -0.00038360882 0.00728785 -348.06711 0 866300 -348.06711 -348.06711 0.0007139569 0.002685162 0.00030109751 -0.00084438878 -348.06711 0 866400 -348.06711 -348.06711 4.0037057e-06 5.6100621e-06 3.6170037e-06 2.7840512e-06 -348.06711 0 866488 -348.06711 -348.06711 2.8846854e-09 -8.842631e-08 9.6603496e-08 4.7687005e-10 -348.06711 0 Loop time of 27.811 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.065581319 -348.067109382 -348.067109382 Force two-norm initial, final = 0.819264 1.7099e-10 Force max component initial, final = 0.587772 1.18261e-10 Final line search alpha, max atom move = 1 1.18261e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.507 | 25.507 | 25.507 | 0.0 | 91.72 Neigh | 0.72317 | 0.72317 | 0.72317 | 0.0 | 2.60 Comm | 0.46194 | 0.46194 | 0.46194 | 0.0 | 1.66 Output | 0.020761 | 0.020761 | 0.020761 | 0.0 | 0.07 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.01 Other | | 1.096 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 866488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866488 -348.14092 -348.14092 -122.07657 427.99775 -289.68225 -504.54521 -348.14092 0 866500 -348.14234 -348.14234 18.952537 -27.982479 34.737292 50.102798 -348.14234 0 866600 -348.14265 -348.14265 1.9599193 2.9342102 -0.15959151 3.1051392 -348.14265 0 866700 -348.14266 -348.14266 -0.31621546 -0.4168164 -1.5148168 0.9829868 -348.14266 0 866800 -348.14266 -348.14266 -0.96248591 -0.91768883 -1.013744 -0.95602494 -348.14266 0 866900 -348.14266 -348.14266 -0.0048900452 0.13350976 -0.08774468 -0.060435211 -348.14266 0 867000 -348.14266 -348.14266 0.025325359 0.039109148 -0.020331939 0.057198867 -348.14266 0 867100 -348.14266 -348.14266 -0.010706749 -0.014509078 0.039276567 -0.056887735 -348.14266 0 867200 -348.14266 -348.14266 0.00011283404 0.00062224668 0.022433682 -0.022717426 -348.14266 0 867300 -348.14266 -348.14266 -0.0055355964 -0.007548029 -0.0050708005 -0.0039879597 -348.14266 0 867400 -348.14266 -348.14266 -0.0012018886 -0.0010849519 -0.0013733033 -0.0011474107 -348.14266 0 867500 -348.14266 -348.14266 -0.00052916722 -0.00045875817 -0.00045631875 -0.00067242473 -348.14266 0 867596 -348.14266 -348.14266 -0.00015705087 -0.00015673087 -0.00016033383 -0.00015408791 -348.14266 0 Loop time of 36.4983 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.140916586 -348.142660008 -348.142660008 Force two-norm initial, final = 0.90233 3.33282e-07 Force max component initial, final = 0.617563 1.9626e-07 Final line search alpha, max atom move = 1 1.9626e-07 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.412 | 33.412 | 33.412 | 0.0 | 91.54 Neigh | 0.76132 | 0.76132 | 0.76132 | 0.0 | 2.09 Comm | 0.59827 | 0.59827 | 0.59827 | 0.0 | 1.64 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0025003 | 0.0025003 | 0.0025003 | 0.0 | 0.01 Other | | 1.724 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 867596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867596 -348.21252 -348.21252 -115.83661 457.22237 -328.3769 -476.35529 -348.21252 0 867600 -348.21347 -348.21347 241.44227 259.92228 14.468938 449.93559 -348.21347 0 867700 -348.21412 -348.21412 -1.2331404 -2.7652923 0.84938578 -1.7835146 -348.21412 0 867800 -348.21414 -348.21414 1.9590037 2.1424989 2.4340564 1.3004558 -348.21414 0 867900 -348.21414 -348.21414 0.53799387 0.50725395 -0.12344852 1.2301762 -348.21414 0 868000 -348.21414 -348.21414 0.0380092 -0.050798309 0.19845065 -0.033624742 -348.21414 0 868100 -348.21414 -348.21414 -0.017877706 0.00052294302 -0.023795138 -0.030360923 -348.21414 0 868200 -348.21414 -348.21414 -0.0029111815 -0.01657765 -0.0044775279 0.012321634 -348.21414 0 868300 -348.21414 -348.21414 -1.2914641e-06 2.7170783e-05 -3.3437396e-05 2.3922201e-06 -348.21414 0 868400 -348.21414 -348.21414 1.1927013e-08 -8.6344512e-10 3.7206781e-08 -5.6229791e-10 -348.21414 0 868411 -348.21414 -348.21414 -5.7701969e-09 -2.8532337e-09 -9.3271581e-09 -5.1301989e-09 -348.21414 0 Loop time of 27.2972 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.212524962 -348.214139104 -348.214139104 Force two-norm initial, final = 0.918601 1.53165e-11 Force max component initial, final = 0.582982 1.14161e-11 Final line search alpha, max atom move = 1 1.14161e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.772 | 24.772 | 24.772 | 0.0 | 90.75 Neigh | 0.81926 | 0.81926 | 0.81926 | 0.0 | 3.00 Comm | 0.45344 | 0.45344 | 0.45344 | 0.0 | 1.66 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.08 Other | | 1.23 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 868411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868411 -348.27038 -348.27038 -91.204834 459.39267 -354.10504 -378.90213 -348.27038 0 868500 -348.27149 -348.27149 -9.0435139 -6.8539821 -4.1988175 -16.077742 -348.27149 0 868600 -348.2715 -348.2715 -1.3916681 -1.4051867 -0.84509011 -1.9247276 -348.2715 0 868700 -348.27151 -348.27151 2.0550684 1.9765319 2.7506045 1.4380688 -348.27151 0 868800 -348.27151 -348.27151 0.017172323 0.30215143 -0.0044924681 -0.24614199 -348.27151 0 868900 -348.27151 -348.27151 -0.028018611 -0.036712818 -0.061068599 0.013725584 -348.27151 0 868993 -348.27151 -348.27151 -0.012016231 -0.019447759 0.009925411 -0.026526344 -348.27151 0 Loop time of 19.5426 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.270384327 -348.271505485 -348.271505485 Force two-norm initial, final = 0.859054 4.72991e-05 Force max component initial, final = 0.562153 3.24628e-05 Final line search alpha, max atom move = 1 3.24628e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.743 | 17.743 | 17.743 | 0.0 | 90.79 Neigh | 0.71177 | 0.71177 | 0.71177 | 0.0 | 3.64 Comm | 0.25234 | 0.25234 | 0.25234 | 0.0 | 1.29 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.01 Other | | 0.8335 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 868993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868993 -348.30364 -348.30364 -52.400665 428.62687 -365.97407 -219.85479 -348.30364 0 869000 -348.30401 -348.30401 9.9479291 24.354793 7.673124 -2.1841292 -348.30401 0 869100 -348.30413 -348.30413 -0.31008168 -0.42098016 -2.9822616 2.4729967 -348.30413 0 869200 -348.30413 -348.30413 -0.015418937 1.5975227 0.11970506 -1.7634846 -348.30413 0 869300 -348.30413 -348.30413 -2.7661355 -3.8343217 -2.0931803 -2.3709044 -348.30413 0 869400 -348.30413 -348.30413 0.10302562 0.33801423 -0.067439949 0.038502578 -348.30413 0 869500 -348.30413 -348.30413 0.044633144 0.09639857 0.050220798 -0.012719935 -348.30413 0 869552 -348.30413 -348.30413 -0.010925077 -0.0037907158 -0.014022098 -0.014962417 -348.30413 0 Loop time of 18.9417 on 1 procs for 559 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 = -348.303640515 -348.30412883 -348.30412883 Force two-norm initial, final = 0.744765 2.63368e-05 Force max component initial, final = 0.524455 1.83086e-05 Final line search alpha, max atom move = 1 1.83086e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.595 | 17.595 | 17.595 | 0.0 | 92.89 Neigh | 0.41796 | 0.41796 | 0.41796 | 0.0 | 2.21 Comm | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.79 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.01 Other | | 0.7768 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 869552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869552 -348.30232 -348.30232 4.2551377 365.15233 -360.78393 8.3970215 -348.30232 0 869600 -348.30247 -348.30247 -1.0217992 -2.8129855 -3.2296297 2.9772177 -348.30247 0 869700 -348.30247 -348.30247 -1.1182599 0.062103614 -3.4492918 0.032408319 -348.30247 0 869800 -348.30247 -348.30247 1.3103228 0.61273471 1.753793 1.5644408 -348.30247 0 869900 -348.30247 -348.30247 -0.53307888 -0.63897805 -0.086633109 -0.87362549 -348.30247 0 870000 -348.30247 -348.30247 0.95288695 1.1032778 0.86526439 0.89011864 -348.30247 0 870100 -348.30247 -348.30247 0.17392103 0.43983586 0.35333493 -0.27140771 -348.30247 0 870200 -348.30247 -348.30247 0.021926044 0.12559818 0.16123472 -0.22105476 -348.30247 0 870300 -348.30247 -348.30247 0.024334173 0.026059038 0.019049164 0.027894318 -348.30247 0 870400 -348.30247 -348.30247 -0.0098588866 0.012359301 -0.019013452 -0.022922509 -348.30247 0 870500 -348.30247 -348.30247 0.0062204191 -0.0008158993 0.018564226 0.00091293081 -348.30247 0 870600 -348.30247 -348.30247 0.0049263077 0.006914512 0.0055006181 0.0023637931 -348.30247 0 870700 -348.30247 -348.30247 3.9825894e-05 8.4607027e-05 -1.7613325e-05 5.2483978e-05 -348.30247 0 870800 -348.30247 -348.30247 -8.2405188e-10 -3.9449065e-09 -6.0520144e-09 7.5247653e-09 -348.30247 0 870900 -348.30247 -348.30247 8.4533403e-09 1.2087786e-08 4.4504465e-09 8.8217888e-09 -348.30247 0 870948 -348.30247 -348.30247 1.076225e-09 -2.4033286e-09 -8.9167096e-11 5.7211705e-09 -348.30247 0 Loop time of 47.2414 on 1 procs for 1396 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 = -348.302320598 -348.302474637 -348.302474637 Force two-norm initial, final = 0.628702 7.93775e-12 Force max component initial, final = 0.446766 6.9999e-12 Final line search alpha, max atom move = 1 6.9999e-12 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.401 | 44.401 | 44.401 | 0.0 | 93.99 Neigh | 0.18493 | 0.18493 | 0.18493 | 0.0 | 0.39 Comm | 0.66019 | 0.66019 | 0.66019 | 0.0 | 1.40 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.0030994 | 0.0030994 | 0.0030994 | 0.0 | 0.01 Other | | 1.991 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 870948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870948 -348.25979 -348.25979 69.628069 266.15954 -338.30347 281.02815 -348.25979 0 871000 -348.26039 -348.26039 1.5706517 6.0047384 -2.5642813 1.271498 -348.26039 0 871100 -348.26041 -348.26041 -0.27393859 -0.72342729 0.71095241 -0.80934088 -348.26041 0 871200 -348.26041 -348.26041 -0.21300568 0.14309778 -0.42094951 -0.36116531 -348.26041 0 871300 -348.26041 -348.26041 -0.022808879 0.42048723 -0.361265 -0.12764887 -348.26041 0 871400 -348.26041 -348.26041 -0.024191176 -0.049844851 -0.0092762324 -0.013452444 -348.26041 0 871500 -348.26041 -348.26041 -0.049313136 -0.024640536 -0.089819176 -0.033479695 -348.26041 0 871600 -348.26041 -348.26041 -0.0091345488 -0.010403249 -0.0037361101 -0.013264288 -348.26041 0 871700 -348.26041 -348.26041 0.0028877868 0.0053948027 0.0052897143 -0.0020211566 -348.26041 0 871800 -348.26041 -348.26041 0.0014124467 0.0045483497 0.0027922617 -0.0031032712 -348.26041 0 871900 -348.26041 -348.26041 0.00042461181 -0.0004188512 0.0017479461 -5.5259437e-05 -348.26041 0 872000 -348.26041 -348.26041 0.0054686901 -0.00018483073 0.0051035767 0.011487324 -348.26041 0 872100 -348.26041 -348.26041 1.1747695e-05 0.00027942234 0.00018429591 -0.00042847516 -348.26041 0 872162 -348.26041 -348.26041 3.0956326e-05 0.00037239947 0.00010465133 -0.00038418181 -348.26041 0 Loop time of 41.6826 on 1 procs for 1214 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 = -348.259787583 -348.260414611 -348.260414611 Force two-norm initial, final = 0.638008 1.20967e-06 Force max component initial, final = 0.413917 4.70021e-07 Final line search alpha, max atom move = 1 4.70021e-07 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.874 | 38.874 | 38.874 | 0.0 | 93.26 Neigh | 0.41738 | 0.41738 | 0.41738 | 0.0 | 1.00 Comm | 0.68032 | 0.68032 | 0.68032 | 0.0 | 1.63 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.061828 | 0.061828 | 0.061828 | 0.0 | 0.15 Other | | 1.649 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 872162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872162 -348.1747 -348.1747 140.36462 147.44249 -301.05631 574.70768 -348.1747 0 872200 -348.17671 -348.17671 24.470694 32.577881 11.750643 29.083559 -348.17671 0 872300 -348.17685 -348.17685 -0.7019093 0.63516136 -2.1721499 -0.56873939 -348.17685 0 872400 -348.17686 -348.17686 -1.2628032 -2.3837118 -2.905885 1.5011871 -348.17686 0 872500 -348.17686 -348.17686 2.2120982 4.4089871 1.3276717 0.89963579 -348.17686 0 872600 -348.17686 -348.17686 -0.78442658 0.062977062 -0.060457032 -2.3557998 -348.17686 0 872700 -348.17686 -348.17686 0.29735467 0.57194529 0.83099642 -0.51087769 -348.17686 0 872800 -348.17686 -348.17686 -0.20604188 -0.16124735 -0.18257767 -0.27430062 -348.17686 0 872892 -348.17686 -348.17686 -0.031992358 -0.11155383 0.0047281941 0.010848562 -348.17686 0 Loop time of 25.5022 on 1 procs for 730 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 = -348.174698532 -348.176856908 -348.176856908 Force two-norm initial, final = 0.840925 0.000158549 Force max component initial, final = 0.703209 0.000136508 Final line search alpha, max atom move = 1 0.000136508 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.423 | 23.423 | 23.423 | 0.0 | 91.85 Neigh | 0.60222 | 0.60222 | 0.60222 | 0.0 | 2.36 Comm | 0.37106 | 0.37106 | 0.37106 | 0.0 | 1.46 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 1.104 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 872892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872892 -348.05177 -348.05177 203.47406 19.023164 -254.65216 846.05117 -348.05177 0 872900 -348.05509 -348.05509 -189.44321 -425.19789 165.41434 -308.54608 -348.05509 0 873000 -348.05621 -348.05621 12.275522 -5.5490272 16.518045 25.85755 -348.05621 0 873100 -348.05622 -348.05622 -0.19550996 -0.90138807 2.0683591 -1.7535009 -348.05622 0 873200 -348.05622 -348.05622 0.41767251 0.57735015 1.6065459 -0.93087852 -348.05622 0 873300 -348.05622 -348.05622 0.0060214225 0.26840726 -0.32710149 0.076758499 -348.05622 0 873400 -348.05622 -348.05622 -0.30133361 -0.26029472 -0.54685691 -0.096849211 -348.05622 0 873500 -348.05622 -348.05622 -0.37754281 -0.28664979 -0.51572723 -0.33025142 -348.05622 0 873600 -348.05622 -348.05622 -0.29100361 -0.11044423 -0.36992456 -0.39264205 -348.05622 0 873700 -348.05622 -348.05622 0.031227638 0.04210477 0.087974205 -0.036396061 -348.05622 0 873800 -348.05622 -348.05622 0.032451437 0.012946925 0.00068698662 0.083720399 -348.05622 0 873900 -348.05622 -348.05622 0.032731707 0.013683718 0.011971365 0.072540038 -348.05622 0 874000 -348.05622 -348.05622 0.0088434325 0.0084514043 0.0083940917 0.0096848014 -348.05622 0 874100 -348.05622 -348.05622 -0.00069190649 0.0035152201 0.0041018317 -0.0096927713 -348.05622 0 874165 -348.05622 -348.05622 0.0021335556 0.0010310125 0.0017711741 0.0035984802 -348.05622 0 Loop time of 44.3837 on 1 procs for 1273 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 = -348.051773019 -348.056219883 -348.056219883 Force two-norm initial, final = 1.1244 5.33907e-06 Force max component initial, final = 1.03537 4.40297e-06 Final line search alpha, max atom move = 1 4.40297e-06 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.685 | 40.685 | 40.685 | 0.0 | 91.67 Neigh | 0.96086 | 0.96086 | 0.96086 | 0.0 | 2.16 Comm | 0.7939 | 0.7939 | 0.7939 | 0.0 | 1.79 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.0030019 | 0.0030019 | 0.0030019 | 0.0 | 0.01 Other | | 1.94 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 874165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874165 -347.90036 -347.90036 257.58335 -99.837284 -202.9178 1075.5051 -347.90036 0 874200 -347.90684 -347.90684 9.854162 -27.748043 9.6242777 47.686251 -347.90684 0 874300 -347.9072 -347.9072 -0.67174716 0.70926429 -1.8699374 -0.85456835 -347.9072 0 874400 -347.9072 -347.9072 1.1120897 0.60136525 1.728909 1.0059947 -347.9072 0 874500 -347.90721 -347.90721 0.27119419 0.42544875 0.04196086 0.34617295 -347.90721 0 874600 -347.90721 -347.90721 0.04845099 -0.17510127 0.22300895 0.097445288 -347.90721 0 874700 -347.90721 -347.90721 0.10453738 0.078183969 0.043148874 0.1922793 -347.90721 0 874800 -347.90721 -347.90721 0.032713436 0.0060166991 -0.0048272767 0.096950886 -347.90721 0 874900 -347.90721 -347.90721 0.13495918 -0.07004734 0.13141986 0.34350503 -347.90721 0 875000 -347.90721 -347.90721 -0.058823743 -0.092982204 -0.093046084 0.0095570567 -347.90721 0 875100 -347.90721 -347.90721 -0.0055111986 0.017198425 -0.034286047 0.00055402631 -347.90721 0 875200 -347.90721 -347.90721 -0.0088344605 -0.016379039 -0.008873939 -0.001250403 -347.90721 0 875209 -347.90721 -347.90721 0.016137249 0.0067271876 0.019564698 0.022119862 -347.90721 0 Loop time of 36.1255 on 1 procs for 1044 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 = -347.900356554 -347.907205489 -347.907205489 Force two-norm initial, final = 1.39936 3.74986e-05 Force max component initial, final = 1.31645 2.70698e-05 Final line search alpha, max atom move = 1 2.70698e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.644 | 33.644 | 33.644 | 0.0 | 93.13 Neigh | 0.87989 | 0.87989 | 0.87989 | 0.0 | 2.44 Comm | 0.43515 | 0.43515 | 0.43515 | 0.0 | 1.20 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0023158 | 0.0023158 | 0.0023158 | 0.0 | 0.01 Other | | 1.164 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52187 ave 52187 max 52187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52187 Ave neighs/atom = 449.888 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875209 -347.73193 -347.73193 291.67362 -200.72959 -156.23599 1231.9864 -347.73193 0 875300 -347.74051 -347.74051 23.397137 41.805988 7.8217158 20.563708 -347.74051 0 875400 -347.74058 -347.74058 0.699969 -1.0342626 3.731242 -0.59707242 -347.74058 0 875500 -347.74059 -347.74059 0.33049236 -0.18796837 0.74038675 0.43905871 -347.74059 0 875600 -347.74059 -347.74059 -0.32029591 -1.525728 1.7486706 -1.1838303 -347.74059 0 875700 -347.74059 -347.74059 0.05277714 -0.043314852 0.46155429 -0.25990802 -347.74059 0 875800 -347.74059 -347.74059 0.2365619 0.2340699 0.1412982 0.3343176 -347.74059 0 875900 -347.74059 -347.74059 -0.15425269 -0.18054026 -0.12771336 -0.15450443 -347.74059 0 876000 -347.74059 -347.74059 0.14913014 0.14919699 0.11497597 0.18321745 -347.74059 0 876100 -347.74059 -347.74059 0.0021468499 0.0064160447 -0.0066046368 0.006629142 -347.74059 0 876200 -347.74059 -347.74059 0.0039461692 0.0031778324 0.0053637698 0.0032969056 -347.74059 0 876267 -347.74059 -347.74059 -0.00033298668 -0.00027664352 -0.00039715916 -0.00032515735 -347.74059 0 Loop time of 37.0493 on 1 procs for 1058 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 = -347.7319326 -347.740587242 -347.740587242 Force two-norm initial, final = 1.60078 1.82975e-06 Force max component initial, final = 1.50839 4.86422e-07 Final line search alpha, max atom move = 1 4.86422e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.455 | 33.455 | 33.455 | 0.0 | 90.30 Neigh | 1.2246 | 1.2246 | 1.2246 | 0.0 | 3.31 Comm | 0.59785 | 0.59785 | 0.59785 | 0.0 | 1.61 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0024278 | 0.0024278 | 0.0024278 | 0.0 | 0.01 Other | | 1.769 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 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 : 876267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876267 -347.55769 -347.55769 308.111 -270.70614 -114.80929 1309.8484 -347.55769 0 876300 -347.56624 -347.56624 -1.9288757 55.916825 -106.89318 45.189731 -347.56624 0 876400 -347.56714 -347.56714 11.972916 11.384161 19.201384 5.3332032 -347.56714 0 876500 -347.56717 -347.56717 -0.41971216 2.0885716 -0.648638 -2.6990701 -347.56717 0 876600 -347.56717 -347.56717 -0.37744846 1.3004029 -0.49561852 -1.9371298 -347.56717 0 876700 -347.56717 -347.56717 0.38511711 0.56819113 -0.7376575 1.3248177 -347.56717 0 876800 -347.56718 -347.56718 0.014725226 0.079467728 0.14837133 -0.18366338 -347.56718 0 876900 -347.56718 -347.56718 -0.22794472 -0.30318301 -0.27486372 -0.10578742 -347.56718 0 877000 -347.56718 -347.56718 0.21895862 0.22764185 0.092274818 0.3369592 -347.56718 0 877100 -347.56718 -347.56718 -0.017047635 0.0092533118 0.011402963 -0.07179918 -347.56718 0 877200 -347.56718 -347.56718 0.041680801 0.048896701 0.050957158 0.025188543 -347.56718 0 877300 -347.56718 -347.56718 8.7081951e-06 8.5811595e-06 -2.1630092e-06 1.9706435e-05 -347.56718 0 877348 -347.56718 -347.56718 1.5371899e-05 5.4592621e-06 2.5325052e-05 1.5331384e-05 -347.56718 0 Loop time of 36.2577 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.55769204 -347.567175064 -347.567175064 Force two-norm initial, final = 1.70688 3.77629e-08 Force max component initial, final = 1.60423 3.10266e-08 Final line search alpha, max atom move = 1 3.10266e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.024 | 33.024 | 33.024 | 0.0 | 91.08 Neigh | 1.2664 | 1.2664 | 1.2664 | 0.0 | 3.49 Comm | 0.48012 | 0.48012 | 0.48012 | 0.0 | 1.32 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.03904 | 0.03904 | 0.03904 | 0.0 | 0.11 Other | | 1.447 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 877348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877348 -347.38713 -347.38713 305.84364 -314.56439 -80.497722 1312.593 -347.38713 0 877400 -347.39605 -347.39605 48.235906 26.696409 58.329074 59.682234 -347.39605 0 877500 -347.39639 -347.39639 -1.8893013 5.6159221 -6.5918356 -4.6919905 -347.39639 0 877600 -347.3964 -347.3964 -0.06211834 -2.4490516 4.0339774 -1.7712809 -347.3964 0 877700 -347.3964 -347.3964 0.53946029 0.56014681 -0.15598787 1.2142219 -347.3964 0 877800 -347.3964 -347.3964 -0.78036338 -0.78906627 -0.2899209 -1.262103 -347.3964 0 877900 -347.3964 -347.3964 -0.1063268 -0.11140876 -0.15711088 -0.050460752 -347.3964 0 878000 -347.3964 -347.3964 0.10146491 0.011634513 -0.018378151 0.31113838 -347.3964 0 878100 -347.3964 -347.3964 0.046164471 0.086472831 0.066987961 -0.014967378 -347.3964 0 878200 -347.3964 -347.3964 0.020412068 0.026618537 0.019630316 0.014987352 -347.3964 0 878300 -347.3964 -347.3964 0.001970689 -0.00053387764 -0.00032600738 0.006771952 -347.3964 0 878400 -347.3964 -347.3964 -0.0024470177 -0.01104184 -0.012211103 0.01591189 -347.3964 0 878500 -347.3964 -347.3964 -0.00065132514 -0.00091073351 -0.00043733191 -0.00060591001 -347.3964 0 878554 -347.3964 -347.3964 1.3613108e-05 8.1445363e-05 -2.3516974e-05 -1.7089065e-05 -347.3964 0 Loop time of 40.3689 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.387125546 -347.396399009 -347.396399009 Force two-norm initial, final = 1.71789 1.17033e-07 Force max component initial, final = 1.60816 9.98428e-08 Final line search alpha, max atom move = 1 9.98428e-08 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.584 | 36.584 | 36.584 | 0.0 | 90.62 Neigh | 1.4568 | 1.4568 | 1.4568 | 0.0 | 3.61 Comm | 0.58574 | 0.58574 | 0.58574 | 0.0 | 1.45 Output | 0.020931 | 0.020931 | 0.020931 | 0.0 | 0.05 Modify | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.01 Other | | 1.719 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 878554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878554 -347.36103 -347.36103 60.352148 1.7323905 -83.669798 262.99385 -347.36103 0 878600 -347.36139 -347.36139 16.909125 14.485154 -1.453067 37.695289 -347.36139 0 878700 -347.36141 -347.36141 -1.2868429 -1.3653074 -1.7047564 -0.79046496 -347.36141 0 878800 -347.36141 -347.36141 -0.77715131 -1.2658191 -0.56417648 -0.50145837 -347.36141 0 878900 -347.36141 -347.36141 -0.098825766 -0.042299438 -0.18824995 -0.065927905 -347.36141 0 879000 -347.36141 -347.36141 0.061430519 0.062078467 0.1111373 0.011075791 -347.36141 0 879100 -347.36141 -347.36141 0.0081447287 0.0069393823 0.0068140136 0.01068079 -347.36141 0 879200 -347.36141 -347.36141 -0.0027735996 -0.00087077601 0.0012574158 -0.0087074387 -347.36141 0 879300 -347.36141 -347.36141 9.1904225e-05 6.4145443e-05 0.0001031982 0.00010836903 -347.36141 0 879345 -347.36141 -347.36141 -6.1162662e-06 1.7163467e-05 -7.4022224e-06 -2.8110043e-05 -347.36141 0 Loop time of 26.1202 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.3610287 -347.361411511 -347.361411511 Force two-norm initial, final = 0.350057 6.44777e-08 Force max component initial, final = 0.32233 3.44511e-08 Final line search alpha, max atom move = 1 3.44511e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.111 | 24.111 | 24.111 | 0.0 | 92.31 Neigh | 0.56469 | 0.56469 | 0.56469 | 0.0 | 2.16 Comm | 0.32999 | 0.32999 | 0.32999 | 0.0 | 1.26 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.022066 | 0.022066 | 0.022066 | 0.0 | 0.08 Other | | 1.093 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 879345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879345 -347.18935 -347.18935 295.55819 -325.64425 -68.976847 1281.2957 -347.18935 0 879400 -347.1976 -347.1976 17.454743 30.893233 30.559407 -9.0884101 -347.1976 0 879500 -347.19794 -347.19794 4.2902477 3.388232 12.004034 -2.5215225 -347.19794 0 879600 -347.19794 -347.19794 -0.72936546 2.9503299 -1.5597835 -3.5786428 -347.19794 0 879700 -347.19794 -347.19794 0.3372025 0.28267898 0.32644399 0.40248453 -347.19794 0 879800 -347.19794 -347.19794 0.0014255804 0.029415373 0.034695362 -0.059833995 -347.19794 0 879900 -347.19794 -347.19794 0.022781321 0.0035373766 0.066517531 -0.0017109453 -347.19794 0 880000 -347.19794 -347.19794 -0.007706566 0.00882315 -0.018456989 -0.013485859 -347.19794 0 880071 -347.19794 -347.19794 -0.00053816301 -0.00099107648 -0.00047156953 -0.000151843 -347.19794 0 Loop time of 24.5525 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.189353632 -347.197941895 -347.197941895 Force two-norm initial, final = 1.68071 7.6067e-06 Force max component initial, final = 1.5705 1.99714e-06 Final line search alpha, max atom move = 1 1.99714e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.519 | 22.519 | 22.519 | 0.0 | 91.72 Neigh | 0.79982 | 0.79982 | 0.79982 | 0.0 | 3.26 Comm | 0.44386 | 0.44386 | 0.44386 | 0.0 | 1.81 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 0.7884 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 880071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880071 -347.04396 -347.04396 266.94471 -316.36243 -48.126351 1165.3229 -347.04396 0 880100 -347.05044 -347.05044 36.884152 -27.955042 99.897955 38.709543 -347.05044 0 880200 -347.05096 -347.05096 0.22603339 -0.85443837 2.8797435 -1.347205 -347.05096 0 880300 -347.05096 -347.05096 1.3390392 0.78021086 -0.67356106 3.9104677 -347.05096 0 880400 -347.05096 -347.05096 -0.046366759 -0.69054165 0.069644352 0.48179702 -347.05096 0 880500 -347.05096 -347.05096 -0.074218443 0.056886886 -0.10371625 -0.17582597 -347.05096 0 880600 -347.05096 -347.05096 -0.014059159 0.013664442 -0.070562029 0.01472011 -347.05096 0 880700 -347.05096 -347.05096 -0.022105407 0.0067035422 -0.026406654 -0.046613109 -347.05096 0 880800 -347.05096 -347.05096 0.0045304623 -0.0029325797 -0.0049627139 0.02148668 -347.05096 0 880900 -347.05096 -347.05096 -0.00283694 -0.0044301476 -0.0042639671 0.00018329482 -347.05096 0 881000 -347.05096 -347.05096 0.0001315789 5.3065788e-05 0.00022474446 0.00011692647 -347.05096 0 881100 -347.05096 -347.05096 9.550629e-08 -1.1433187e-07 -1.3595401e-07 5.3680476e-07 -347.05096 0 881159 -347.05096 -347.05096 -2.0523568e-07 -2.5134573e-07 3.5950088e-09 -3.6795633e-07 -347.05096 0 Loop time of 35.8436 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.043963237 -347.050959826 -347.050959826 Force two-norm initial, final = 1.53338 5.66786e-10 Force max component initial, final = 1.42886 4.51123e-10 Final line search alpha, max atom move = 1 4.51123e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.1 | 33.1 | 33.1 | 0.0 | 92.35 Neigh | 0.64065 | 0.64065 | 0.64065 | 0.0 | 1.79 Comm | 0.57645 | 0.57645 | 0.57645 | 0.0 | 1.61 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.002403 | 0.002403 | 0.002403 | 0.0 | 0.01 Other | | 1.524 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 881159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881159 -346.91877 -346.91877 231.72004 -287.38185 -33.465616 1016.0076 -346.91877 0 881200 -346.92379 -346.92379 -4.4617077 -3.3579605 -13.315363 3.2882004 -346.92379 0 881300 -346.92403 -346.92403 -1.7011358 -1.6418535 -1.3003551 -2.1611987 -346.92403 0 881400 -346.92403 -346.92403 2.7666576 3.7300971 2.6003592 1.9695166 -346.92403 0 881500 -346.92403 -346.92403 0.21209572 0.034828484 0.90453637 -0.3030777 -346.92403 0 881600 -346.92403 -346.92403 0.59669806 0.52402173 1.0290308 0.23704164 -346.92403 0 881700 -346.92403 -346.92403 0.24456095 0.31139217 -0.086855421 0.50914609 -346.92403 0 881800 -346.92403 -346.92403 0.11034427 0.033993573 0.038809122 0.25823011 -346.92403 0 881880 -346.92403 -346.92403 -0.013262666 -0.091920856 -0.018137108 0.070269966 -346.92403 0 Loop time of 24.3359 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.91877144 -346.924028872 -346.924028872 Force two-norm initial, final = 1.33979 0.000147764 Force max component initial, final = 1.24619 0.000112797 Final line search alpha, max atom move = 1 0.000112797 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.989 | 21.989 | 21.989 | 0.0 | 90.35 Neigh | 1.0066 | 1.0066 | 1.0066 | 0.0 | 4.14 Comm | 0.40109 | 0.40109 | 0.40109 | 0.0 | 1.65 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.9376 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 881880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881880 -346.8159 -346.8159 191.96865 -245.90767 -20.198888 842.01251 -346.8159 0 881900 -346.81902 -346.81902 -19.65164 2.3190022 -19.910251 -41.363672 -346.81902 0 882000 -346.81948 -346.81948 2.3818445 3.3035134 3.8110765 0.030943457 -346.81948 0 882100 -346.81949 -346.81949 1.3193956 0.43146322 1.197262 2.3294615 -346.81949 0 882200 -346.81949 -346.81949 -0.17117547 0.1235871 -1.4798117 0.84269815 -346.81949 0 882300 -346.81949 -346.81949 0.064563255 -0.039015372 -0.00094590345 0.23365104 -346.81949 0 882400 -346.81949 -346.81949 0.040296772 0.23080183 -0.13449562 0.024584108 -346.81949 0 882500 -346.81949 -346.81949 0.063087166 -0.10885191 0.37211871 -0.074005302 -346.81949 0 882600 -346.81949 -346.81949 0.0018416402 0.0022920745 0.0016489326 0.0015839136 -346.81949 0 882698 -346.81949 -346.81949 5.8485268e-05 -7.4725238e-05 -6.3410528e-06 0.00025652209 -346.81949 0 Loop time of 27.4737 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.815899927 -346.819489905 -346.819489905 Force two-norm initial, final = 1.11241 3.29851e-07 Force max component initial, final = 1.03309 3.14716e-07 Final line search alpha, max atom move = 1 3.14716e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.941 | 24.941 | 24.941 | 0.0 | 90.78 Neigh | 0.92224 | 0.92224 | 0.92224 | 0.0 | 3.36 Comm | 0.47929 | 0.47929 | 0.47929 | 0.0 | 1.74 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.01 Other | | 1.129 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 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 : 882698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882698 -346.73665 -346.73665 149.08351 -192.32054 -12.586995 652.15805 -346.73665 0 882700 -346.73683 -346.73683 81.723128 149.28355 121.02034 -25.134506 -346.73683 0 882800 -346.73879 -346.73879 4.185882 -2.5558913 12.183188 2.9303493 -346.73879 0 882900 -346.7388 -346.7388 -7.044262 -5.1185424 -7.813439 -8.2008046 -346.7388 0 883000 -346.7388 -346.7388 -0.22750192 -0.27814349 0.042422994 -0.44678527 -346.7388 0 883100 -346.7388 -346.7388 -0.12851601 -0.13202123 -0.10519925 -0.14832754 -346.7388 0 883200 -346.7388 -346.7388 -0.0090533171 -0.024441617 -0.01532164 0.012603305 -346.7388 0 883300 -346.7388 -346.7388 -0.00046730755 -0.00049727918 -0.00039997793 -0.00050466555 -346.7388 0 883400 -346.7388 -346.7388 -0.00016226533 0.00013620347 -0.00023894325 -0.0003840562 -346.7388 0 883499 -346.7388 -346.7388 -7.4864195e-08 -5.5332848e-08 -7.8852707e-08 -9.040703e-08 -346.7388 0 Loop time of 26.57 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.736646724 -346.738800437 -346.738800437 Force two-norm initial, final = 0.862047 1.90178e-10 Force max component initial, final = 0.800353 1.10947e-10 Final line search alpha, max atom move = 1 1.10947e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.124 | 24.124 | 24.124 | 0.0 | 90.79 Neigh | 0.77639 | 0.77639 | 0.77639 | 0.0 | 2.92 Comm | 0.34438 | 0.34438 | 0.34438 | 0.0 | 1.30 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.08 Other | | 1.302 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 883499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883499 -346.68182 -346.68182 102.42607 -135.9035 -8.6018836 451.78359 -346.68182 0 883500 -346.6819 -346.6819 -68.918715 -84.058364 -49.491389 -73.206393 -346.6819 0 883600 -346.68286 -346.68286 -12.882319 -14.239186 -15.672643 -8.7351294 -346.68286 0 883700 -346.68286 -346.68286 -3.8959711 -4.407454 -4.1047271 -3.1757322 -346.68286 0 883800 -346.68287 -346.68287 1.7255896 1.9316246 1.7458064 1.4993379 -346.68287 0 883900 -346.68287 -346.68287 -0.30579746 -1.2162069 -0.74165506 1.0404696 -346.68287 0 884000 -346.68287 -346.68287 0.40143515 0.50703866 0.28538124 0.41188554 -346.68287 0 884100 -346.68287 -346.68287 -0.42345742 -0.43141765 -0.6680901 -0.1708645 -346.68287 0 884200 -346.68287 -346.68287 0.13962923 0.087348018 -0.063535406 0.39507506 -346.68287 0 884300 -346.68287 -346.68287 0.0075295331 0.022802631 0.022714973 -0.022929005 -346.68287 0 884400 -346.68287 -346.68287 -3.763658e-05 -0.0023435614 -0.0014379437 0.0036685954 -346.68287 0 884421 -346.68287 -346.68287 -0.0082959478 -0.023676317 -0.025921552 0.024710025 -346.68287 0 Loop time of 31.3186 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.681820969 -346.682865946 -346.682865946 Force two-norm initial, final = 0.598211 5.30227e-05 Force max component initial, final = 0.554557 3.18217e-05 Final line search alpha, max atom move = 1 3.18217e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.013 | 28.013 | 28.013 | 0.0 | 89.45 Neigh | 1.4695 | 1.4695 | 1.4695 | 0.0 | 4.69 Comm | 0.53021 | 0.53021 | 0.53021 | 0.0 | 1.69 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0020673 | 0.0020673 | 0.0020673 | 0.0 | 0.01 Other | | 1.303 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 884421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884421 -346.65181 -346.65181 56.818394 -75.017565 -3.5210688 248.99382 -346.65181 0 884500 -346.65214 -346.65214 -2.7187075 -4.7754806 -0.19715342 -3.1834885 -346.65214 0 884600 -346.65214 -346.65214 -0.10080576 0.54214383 -0.2178121 -0.626749 -346.65214 0 884700 -346.65214 -346.65214 -0.68794444 -0.69915563 -1.1443548 -0.22032286 -346.65214 0 884800 -346.65214 -346.65214 0.87440979 0.37864645 1.0631528 1.1814301 -346.65214 0 884825 -346.65214 -346.65214 -0.0042086837 0.084586701 0.016254723 -0.11346748 -346.65214 0 Loop time of 13.4435 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.651811138 -346.65213957 -346.65213957 Force two-norm initial, final = 0.329967 0.000179964 Force max component initial, final = 0.305679 0.000139297 Final line search alpha, max atom move = 1 0.000139297 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 90.45 Neigh | 0.46971 | 0.46971 | 0.46971 | 0.0 | 3.49 Comm | 0.21758 | 0.21758 | 0.21758 | 0.0 | 1.62 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.00 Modify | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.16 Other | | 0.575 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 884825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884825 -346.64681 -346.64681 7.5779474 -15.953723 -1.5643938 40.251959 -346.64681 0 884900 -346.64683 -346.64683 1.2991198 2.3614719 0.28370114 1.2521865 -346.64683 0 885000 -346.64684 -346.64684 -1.6083881 -1.9991067 -2.0665036 -0.75955394 -346.64684 0 885100 -346.64684 -346.64684 -0.72132227 -1.6083132 -0.64259881 0.086945182 -346.64684 0 885200 -346.64684 -346.64684 -0.20228628 0.01727018 -0.094685705 -0.52944331 -346.64684 0 885300 -346.64684 -346.64684 0.02990965 -0.010568755 0.12378804 -0.023490335 -346.64684 0 885400 -346.64684 -346.64684 -0.0042309806 -0.024815502 -6.7312447e-05 0.012189872 -346.64684 0 885500 -346.64684 -346.64684 -0.014678603 -0.031905415 0.016050918 -0.028181313 -346.64684 0 885600 -346.64684 -346.64684 -0.00037320875 -0.00075444995 -0.00076612628 0.00040094998 -346.64684 0 885700 -346.64684 -346.64684 -9.3132164e-07 -6.9714625e-07 -6.8732242e-07 -1.4094962e-06 -346.64684 0 885762 -346.64684 -346.64684 -1.7471739e-07 -1.4205518e-07 -2.8332127e-07 -9.8775719e-08 -346.64684 0 Loop time of 30.3249 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.646810363 -346.646835998 -346.646835998 Force two-norm initial, final = 0.0581038 4.09338e-10 Force max component initial, final = 0.0494194 3.47851e-10 Final line search alpha, max atom move = 1 3.47851e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.349 | 28.349 | 28.349 | 0.0 | 93.48 Neigh | 0.090176 | 0.090176 | 0.090176 | 0.0 | 0.30 Comm | 0.50359 | 0.50359 | 0.50359 | 0.0 | 1.66 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 1.38 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 885762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885762 -346.66685 -346.66685 -35.544518 50.131098 2.424298 -159.18895 -346.66685 0 885800 -346.66699 -346.66699 -1.2036585 22.645383 -27.781998 1.5256403 -346.66699 0 885900 -346.667 -346.667 3.6482252 6.6237087 2.0001106 2.3208562 -346.667 0 886000 -346.667 -346.667 0.86463828 1.0268919 2.2718383 -0.70481536 -346.667 0 886100 -346.667 -346.667 -1.5138767 -1.3746014 -1.930913 -1.2361157 -346.667 0 886200 -346.667 -346.667 0.2284955 0.02629742 -0.080386617 0.73957569 -346.667 0 886300 -346.667 -346.667 0.007592818 0.018272078 0.019739487 -0.015233111 -346.667 0 886400 -346.667 -346.667 -0.0038214354 -0.0036694601 -0.002093965 -0.005700881 -346.667 0 886500 -346.667 -346.667 -4.0630165e-06 -8.7069425e-06 -7.2945462e-06 3.8124393e-06 -346.667 0 886516 -346.667 -346.667 6.0693556e-05 6.2405488e-05 5.8799897e-05 6.0875282e-05 -346.667 0 Loop time of 24.8553 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.666853238 -346.667000617 -346.667000617 Force two-norm initial, final = 0.212251 1.30636e-07 Force max component initial, final = 0.195447 7.66138e-08 Final line search alpha, max atom move = 1 7.66138e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23 | 23 | 23 | 0.0 | 92.53 Neigh | 0.39165 | 0.39165 | 0.39165 | 0.0 | 1.58 Comm | 0.32122 | 0.32122 | 0.32122 | 0.0 | 1.29 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.01 Other | | 1.141 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 886516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886516 -346.71178 -346.71178 -81.294572 108.1865 6.1800436 -358.25026 -346.71178 0 886600 -346.71245 -346.71245 5.5414339 18.8191 -0.81971627 -1.3750825 -346.71245 0 886700 -346.71246 -346.71246 -0.55005355 -1.0895641 -0.0083323742 -0.55226418 -346.71246 0 886800 -346.71246 -346.71246 1.5752347 1.1117416 1.3700818 2.2438806 -346.71246 0 886900 -346.71246 -346.71246 -0.19631052 0.00744462 -0.23512707 -0.36124911 -346.71246 0 887000 -346.71246 -346.71246 0.069844014 0.16811025 0.1027257 -0.061303915 -346.71246 0 887100 -346.71246 -346.71246 0.0013377188 0.00098761705 0.0010467568 0.0019787824 -346.71246 0 887200 -346.71246 -346.71246 0.00031713513 0.00047499133 0.0006043032 -0.00012788914 -346.71246 0 887300 -346.71246 -346.71246 -4.004991e-08 -1.3240632e-07 4.2779913e-08 -3.052332e-08 -346.71246 0 887393 -346.71246 -346.71246 -4.0091771e-08 -3.8013282e-08 -4.0237611e-08 -4.202442e-08 -346.71246 0 Loop time of 29.1389 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.711775268 -346.712457722 -346.712457722 Force two-norm initial, final = 0.474446 8.57897e-11 Force max component initial, final = 0.439825 5.15946e-11 Final line search alpha, max atom move = 1 5.15946e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.898 | 26.898 | 26.898 | 0.0 | 92.31 Neigh | 0.70919 | 0.70919 | 0.70919 | 0.0 | 2.43 Comm | 0.45255 | 0.45255 | 0.45255 | 0.0 | 1.55 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.07 Modify | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 0.01 Other | | 1.057 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 887393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887393 -346.78126 -346.78126 -123.8918 163.49679 10.451368 -545.62356 -346.78126 0 887400 -346.78235 -346.78235 35.421016 47.16567 15.111509 43.98587 -346.78235 0 887500 -346.78285 -346.78285 -0.33551325 -5.0046411 -1.7380779 5.7361792 -346.78285 0 887600 -346.78286 -346.78286 1.1042993 1.8337983 1.7159502 -0.23685076 -346.78286 0 887700 -346.78286 -346.78286 -0.66844049 -0.92105579 -0.39911241 -0.68515326 -346.78286 0 887800 -346.78286 -346.78286 -0.052939481 -1.09374 0.15405368 0.7808679 -346.78286 0 887900 -346.78286 -346.78286 -0.0033836186 -0.032448996 -0.0056449987 0.027943139 -346.78286 0 888000 -346.78286 -346.78286 -0.00047598136 0.0044449411 0.0075491086 -0.013421994 -346.78286 0 888100 -346.78286 -346.78286 -0.00032057488 0.00038579258 -0.0009168875 -0.00043062973 -346.78286 0 888200 -346.78286 -346.78286 1.1282899e-07 1.358953e-05 -1.4517547e-05 1.2665048e-06 -346.78286 0 888300 -346.78286 -346.78286 -4.9750356e-08 -9.524479e-08 -1.0295551e-08 -4.3710726e-08 -346.78286 0 888400 -346.78286 -346.78286 -1.1995929e-08 -1.6328346e-08 -6.9582558e-09 -1.2701186e-08 -346.78286 0 888496 -346.78286 -346.78286 -2.1314339e-09 -3.9145975e-09 -4.2984378e-10 -2.0498603e-09 -346.78286 0 Loop time of 36.1581 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.78126296 -346.782857189 -346.782857189 Force two-norm initial, final = 0.722102 8.56689e-12 Force max component initial, final = 0.669788 4.80421e-12 Final line search alpha, max atom move = 1 4.80421e-12 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.71 | 33.71 | 33.71 | 0.0 | 93.23 Neigh | 0.51393 | 0.51393 | 0.51393 | 0.0 | 1.42 Comm | 0.56397 | 0.56397 | 0.56397 | 0.0 | 1.56 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0024693 | 0.0024693 | 0.0024693 | 0.0 | 0.01 Other | | 1.368 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 888496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888496 -346.87467 -346.87467 -165.64384 211.69799 15.699752 -724.32927 -346.87467 0 888500 -346.87635 -346.87635 337.2449 312.8036 691.56063 7.3704747 -346.87635 0 888600 -346.8775 -346.8775 1.4799029 5.2159021 -3.074381 2.2981875 -346.8775 0 888700 -346.87751 -346.87751 0.66981538 0.86828099 -0.8192433 1.9604085 -346.87751 0 888800 -346.87751 -346.87751 -0.14166297 -0.075049909 0.44964482 -0.79958382 -346.87751 0 888900 -346.87751 -346.87751 -0.32670865 -0.50234433 -0.33907009 -0.13871152 -346.87751 0 889000 -346.87751 -346.87751 -0.19324132 -0.24853712 -0.19091144 -0.14027539 -346.87751 0 889100 -346.87751 -346.87751 0.011107797 0.01260309 0.014390451 0.0063298507 -346.87751 0 889200 -346.87751 -346.87751 -2.0884808e-06 2.1938458e-05 -0.0035519227 0.0035237188 -346.87751 0 889300 -346.87751 -346.87751 -1.0222921e-08 1.1037083e-08 -2.5650823e-08 -1.6055023e-08 -346.87751 0 889400 -346.87751 -346.87751 -4.5950169e-08 -2.9124622e-08 5.0089462e-10 -1.0922678e-07 -346.87751 0 889477 -346.87751 -346.87751 6.3186944e-09 -2.0585647e-08 -4.6637157e-09 4.4205446e-08 -346.87751 0 Loop time of 32.3429 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.874674941 -346.877514729 -346.877514729 Force two-norm initial, final = 0.956718 6.4116e-11 Force max component initial, final = 0.889005 5.42582e-11 Final line search alpha, max atom move = 1 5.42582e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.988 | 29.988 | 29.988 | 0.0 | 92.72 Neigh | 0.53741 | 0.53741 | 0.53741 | 0.0 | 1.66 Comm | 0.52952 | 0.52952 | 0.52952 | 0.0 | 1.64 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0022249 | 0.0022249 | 0.0022249 | 0.0 | 0.01 Other | | 1.285 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 889477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889477 -346.99093 -346.99093 -202.10914 253.28507 25.747714 -885.36021 -346.99093 0 889500 -346.99492 -346.99492 -108.11874 -47.533033 -42.615888 -234.2073 -346.99492 0 889600 -346.99525 -346.99525 1.0374134 -4.1993802 4.8867127 2.4249079 -346.99525 0 889700 -346.99525 -346.99525 -0.38768211 2.0227406 0.40856556 -3.5943525 -346.99525 0 889800 -346.99525 -346.99525 -0.70288764 0.30594956 -1.7292398 -0.68537269 -346.99525 0 889900 -346.99525 -346.99525 -0.028113325 -0.15098197 -0.053753638 0.12039563 -346.99525 0 890000 -346.99525 -346.99525 -0.0037709253 -0.022520362 -0.029829455 0.041037041 -346.99525 0 890064 -346.99525 -346.99525 0.031243075 0.017362094 0.038145411 0.03822172 -346.99525 0 Loop time of 19.7452 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.990929414 -346.995252997 -346.995252997 Force two-norm initial, final = 1.16794 7.53241e-05 Force max component initial, final = 1.08639 4.69038e-05 Final line search alpha, max atom move = 1 4.69038e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.599 | 17.599 | 17.599 | 0.0 | 89.13 Neigh | 0.94425 | 0.94425 | 0.94425 | 0.0 | 4.78 Comm | 0.28987 | 0.28987 | 0.28987 | 0.0 | 1.47 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.9106 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890064 -347.12823 -347.12823 -234.62107 282.09816 38.279901 -1024.2413 -347.12823 0 890100 -347.13375 -347.13375 -26.865806 -13.019397 -71.904675 4.3266547 -347.13375 0 890200 -347.1341 -347.1341 21.143057 23.178835 27.739964 12.510371 -347.1341 0 890300 -347.13414 -347.13414 -1.1657798 -0.45043192 4.4615843 -7.5084919 -347.13414 0 890400 -347.13415 -347.13415 4.8462672 2.4827989 3.4410686 8.614934 -347.13415 0 890500 -347.13415 -347.13415 0.19017805 0.69557995 0.52390616 -0.64895195 -347.13415 0 890600 -347.13415 -347.13415 0.17521342 -0.32165003 -0.63830688 1.4855972 -347.13415 0 890700 -347.13415 -347.13415 0.75711214 0.47703509 0.75640609 1.0378952 -347.13415 0 890800 -347.13415 -347.13415 -0.59582654 -0.76708896 -0.68110189 -0.33928875 -347.13415 0 890900 -347.13415 -347.13415 -0.016518426 -0.037768857 -0.046396722 0.034610302 -347.13415 0 891000 -347.13415 -347.13415 0.075214417 -0.082346201 0.13780994 0.17017951 -347.13415 0 891100 -347.13415 -347.13415 0.025729805 0.012650081 0.027114679 0.037424655 -347.13415 0 891200 -347.13415 -347.13415 -0.0143047 -0.10961793 0.026436471 0.040267363 -347.13415 0 891300 -347.13415 -347.13415 0.0039174686 0.020794329 -0.010723045 0.0016811222 -347.13415 0 891400 -347.13415 -347.13415 0.014128948 0.015718224 0.027989011 -0.0013203924 -347.13415 0 891500 -347.13415 -347.13415 -0.00080300967 -0.002382658 -0.0031979394 0.0031715684 -347.13415 0 891600 -347.13415 -347.13415 8.0647204e-09 3.1409012e-08 6.2678465e-08 -6.9893316e-08 -347.13415 0 891700 -347.13415 -347.13415 -2.2692682e-09 2.8755114e-09 9.6324908e-09 -1.9315807e-08 -347.13415 0 891706 -347.13415 -347.13415 8.4035812e-08 3.7355301e-08 8.5168325e-08 1.2958381e-07 -347.13415 0 Loop time of 56.4683 on 1 procs for 1642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.128226607 -347.134154079 -347.134154079 Force two-norm initial, final = 1.34832 1.96393e-10 Force max component initial, final = 1.25646 1.58978e-10 Final line search alpha, max atom move = 1 1.58978e-10 Iterations, force evaluations = 1642 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.209 | 50.209 | 50.209 | 0.0 | 88.91 Neigh | 2.9432 | 2.9432 | 2.9432 | 0.0 | 5.21 Comm | 1.1172 | 1.1172 | 1.1172 | 0.0 | 1.98 Output | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.00 Modify | 0.0035746 | 0.0035746 | 0.0035746 | 0.0 | 0.01 Other | | 2.195 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 314 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891706 -347.28375 -347.28375 -261.39924 295.72323 54.646939 -1134.5679 -347.28375 0 891800 -347.29113 -347.29113 -12.061681 -24.491965 18.134144 -29.827221 -347.29113 0 891900 -347.29121 -347.29121 0.049231909 4.3015442 -5.0064861 0.85263768 -347.29121 0 892000 -347.29121 -347.29121 0.75787986 -0.24244744 2.7632424 -0.24715535 -347.29121 0 892100 -347.29121 -347.29121 -0.18459532 0.22829665 -0.79010459 0.0080219858 -347.29121 0 892200 -347.29121 -347.29121 0.25717094 0.1942095 0.8595547 -0.28225139 -347.29121 0 892300 -347.29121 -347.29121 -0.036193292 -0.13339975 0.016082517 0.0087373541 -347.29121 0 892400 -347.29121 -347.29121 -0.010858577 -0.010467392 -0.01362745 -0.0084808876 -347.29121 0 892500 -347.29121 -347.29121 -1.5176761e-05 -1.9657557e-05 -1.1005401e-05 -1.4867326e-05 -347.29121 0 892598 -347.29121 -347.29121 1.5899004e-07 -7.7681979e-08 4.0217282e-07 1.5247928e-07 -347.29121 0 Loop time of 29.799 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.28374715 -347.291211344 -347.291211344 Force two-norm initial, final = 1.48949 5.4544e-10 Force max component initial, final = 1.39135 4.93057e-10 Final line search alpha, max atom move = 1 4.93057e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.089 | 27.089 | 27.089 | 0.0 | 90.91 Neigh | 0.93527 | 0.93527 | 0.93527 | 0.0 | 3.14 Comm | 0.51286 | 0.51286 | 0.51286 | 0.0 | 1.72 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 1.26 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 96 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 : 892598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892598 -347.45327 -347.45327 -280.36428 290.32964 77.409144 -1208.8316 -347.45327 0 892600 -347.45393 -347.45393 -225.65111 -325.0592 -291.34554 -60.548577 -347.45393 0 892700 -347.46193 -347.46193 5.5032033 -1.4664209 11.772469 6.2035613 -347.46193 0 892800 -347.46197 -347.46197 0.96610264 0.44738423 -0.81028023 3.2612039 -347.46197 0 892900 -347.46197 -347.46197 0.52049112 0.34047408 1.6972181 -0.4762188 -347.46197 0 893000 -347.46197 -347.46197 -0.061935935 -0.31587603 -0.56075056 0.69081879 -347.46197 0 893100 -347.46197 -347.46197 0.19514792 0.11813158 0.13950982 0.32780236 -347.46197 0 893200 -347.46197 -347.46197 -0.27698022 -0.2249359 -0.18812973 -0.41787503 -347.46197 0 893300 -347.46197 -347.46197 -0.037528265 -0.05709889 -0.035429965 -0.020055938 -347.46197 0 893400 -347.46197 -347.46197 -0.0050219 0.05269115 -0.0082169344 -0.059539915 -347.46197 0 893419 -347.46197 -347.46197 -0.077398393 -0.039783327 -0.064561405 -0.12785045 -347.46197 0 Loop time of 27.971 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.453267993 -347.461967932 -347.461967932 Force two-norm initial, final = 1.58167 0.000182678 Force max component initial, final = 1.4819 0.000156754 Final line search alpha, max atom move = 1 0.000156754 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.12 | 25.12 | 25.12 | 0.0 | 89.81 Neigh | 1.3179 | 1.3179 | 1.3179 | 0.0 | 4.71 Comm | 0.45127 | 0.45127 | 0.45127 | 0.0 | 1.61 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.08 Other | | 1.059 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 149 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 : 893419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893419 -347.6308 -347.6308 -288.24053 263.84393 107.59706 -1236.1626 -347.6308 0 893500 -347.64 -347.64 -34.737499 -19.50989 -44.03637 -40.666236 -347.64 0 893600 -347.64015 -347.64015 -0.34791774 6.4770633 -3.175285 -4.3455316 -347.64015 0 893700 -347.64015 -347.64015 2.8618134 1.3544609 4.7298641 2.5011153 -347.64015 0 893800 -347.64016 -347.64016 -0.41307116 -0.39217757 1.768419 -2.6154549 -347.64016 0 893900 -347.64016 -347.64016 0.92561929 1.1802984 0.87599595 0.72056356 -347.64016 0 894000 -347.64016 -347.64016 0.037492287 0.04441798 0.07041074 -0.0023518583 -347.64016 0 894100 -347.64016 -347.64016 -0.0061546858 -0.0095693649 -0.014289455 0.0053947626 -347.64016 0 894200 -347.64016 -347.64016 0.0017408172 0.0021269557 0.00077537194 0.002320124 -347.64016 0 894300 -347.64016 -347.64016 -0.00071406703 -0.005228463 0.0039745735 -0.00088831152 -347.64016 0 894400 -347.64016 -347.64016 5.3799476e-05 -0.0019361705 -0.0012569226 0.0033544915 -347.64016 0 894500 -347.64016 -347.64016 -0.00057982195 -0.00062450496 -0.00026157542 -0.00085338548 -347.64016 0 894600 -347.64016 -347.64016 -1.1586948e-08 -5.0196104e-09 2.6120482e-08 -5.5861715e-08 -347.64016 0 894700 -347.64016 -347.64016 -1.2522366e-10 6.3858236e-09 -1.1425242e-09 -5.6189704e-09 -347.64016 0 894746 -347.64016 -347.64016 -3.3280324e-09 -4.6380332e-09 -1.8801287e-10 -5.158051e-09 -347.64016 0 Loop time of 44.0969 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.630796115 -347.640155604 -347.640155604 Force two-norm initial, final = 1.61201 8.79342e-12 Force max component initial, final = 1.51485 6.322e-12 Final line search alpha, max atom move = 1 6.322e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.325 | 40.325 | 40.325 | 0.0 | 91.45 Neigh | 1.2297 | 1.2297 | 1.2297 | 0.0 | 2.79 Comm | 0.72845 | 0.72845 | 0.72845 | 0.0 | 1.65 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.023287 | 0.023287 | 0.023287 | 0.0 | 0.05 Other | | 1.79 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 894746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894746 -347.80835 -347.80835 -283.91654 211.61167 144.5194 -1207.8807 -347.80835 0 894800 -347.81679 -347.81679 -38.57848 -128.90364 -6.789477 19.95768 -347.81679 0 894900 -347.8175 -347.8175 -2.7875194 -3.1029217 0.18699522 -5.4466317 -347.8175 0 895000 -347.81752 -347.81752 0.23893608 0.88231648 -0.69419919 0.52869094 -347.81752 0 895100 -347.81752 -347.81752 -0.15029056 -0.39218143 -0.26804171 0.20935147 -347.81752 0 895200 -347.81752 -347.81752 0.14106677 -0.0081616185 0.72188272 -0.29052078 -347.81752 0 895300 -347.81752 -347.81752 -0.18350939 -0.17219249 -0.30210319 -0.076232477 -347.81752 0 895400 -347.81752 -347.81752 -0.08555234 -0.11197396 -0.089509942 -0.055173118 -347.81752 0 895500 -347.81752 -347.81752 -0.056908125 -0.046686821 -0.059489261 -0.064548294 -347.81752 0 895600 -347.81752 -347.81752 -0.0080006903 -0.015381179 -0.016208057 0.0075871654 -347.81752 0 895660 -347.81752 -347.81752 0.0097556068 0.0057762185 0.014464587 0.0090260147 -347.81752 0 Loop time of 31.3961 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.808345713 -347.817520068 -347.817520068 Force two-norm initial, final = 1.57026 2.21868e-05 Force max component initial, final = 1.47964 1.7713e-05 Final line search alpha, max atom move = 1 1.7713e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.904 | 27.904 | 27.904 | 0.0 | 88.88 Neigh | 1.5839 | 1.5839 | 1.5839 | 0.0 | 5.05 Comm | 0.45038 | 0.45038 | 0.45038 | 0.0 | 1.43 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.07 Other | | 1.435 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 180 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 : 895660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895660 -347.97593 -347.97593 -266.01492 132.60561 187.98209 -1118.6325 -347.97593 0 895700 -347.98314 -347.98314 9.2838124 57.00064 42.962198 -72.1114 -347.98314 0 895800 -347.98386 -347.98386 2.6801472 8.8154733 20.621746 -21.396777 -347.98386 0 895900 -347.98397 -347.98397 -0.18390794 -0.34427076 -0.043457531 -0.16399552 -347.98397 0 896000 -347.98397 -347.98397 0.73929378 0.84936921 0.29428341 1.0742287 -347.98397 0 896100 -347.98397 -347.98397 0.21319105 0.69232353 -0.42018472 0.36743433 -347.98397 0 896200 -347.98397 -347.98397 -0.1145227 0.080838352 -0.36717524 -0.057231213 -347.98397 0 896300 -347.98397 -347.98397 -0.064554215 0.0099533742 -0.031064809 -0.17255121 -347.98397 0 896400 -347.98397 -347.98397 -0.07673146 -0.062233263 -0.079804139 -0.088156977 -347.98397 0 896500 -347.98397 -347.98397 -0.025808732 -0.0074059121 -0.010784907 -0.059235377 -347.98397 0 896600 -347.98397 -347.98397 -0.022084092 -0.016704211 -0.014349268 -0.035198798 -347.98397 0 896700 -347.98397 -347.98397 0.00078346564 0.00099008211 0.00047473097 0.00088558384 -347.98397 0 896800 -347.98397 -347.98397 9.5402795e-09 1.1838763e-07 -1.5629118e-07 6.6524389e-08 -347.98397 0 896900 -347.98397 -347.98397 -5.6261838e-09 -1.3304225e-09 1.17685e-09 -1.6724979e-08 -347.98397 0 896922 -347.98397 -347.98397 2.2234074e-08 -1.4644796e-09 4.8131025e-09 6.3353599e-08 -347.98397 0 Loop time of 42.7758 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.975926066 -347.983968798 -347.983968798 Force two-norm initial, final = 1.45304 8.02251e-11 Force max component initial, final = 1.36984 7.75968e-11 Final line search alpha, max atom move = 1 7.75968e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.328 | 38.328 | 38.328 | 0.0 | 89.60 Neigh | 1.8759 | 1.8759 | 1.8759 | 0.0 | 4.39 Comm | 0.83409 | 0.83409 | 0.83409 | 0.0 | 1.95 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.023051 | 0.023051 | 0.023051 | 0.0 | 0.05 Other | | 1.714 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 223 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896922 -348.12241 -348.12241 -229.55658 30.450497 238.84273 -957.96299 -348.12241 0 897000 -348.12836 -348.12836 -10.677618 10.668611 -17.07805 -25.623414 -348.12836 0 897100 -348.12846 -348.12846 1.2670079 -1.2971919 5.1176647 -0.019449143 -348.12846 0 897200 -348.12846 -348.12846 1.7066911 2.2253054 0.73982928 2.1549387 -348.12846 0 897300 -348.12846 -348.12846 -0.63069389 0.080002481 -1.0674021 -0.90468203 -348.12846 0 897400 -348.12846 -348.12846 0.10976351 -0.051004648 0.077749088 0.3025461 -348.12846 0 897500 -348.12846 -348.12846 -0.072662026 0.053666787 -0.042492252 -0.22916061 -348.12846 0 897600 -348.12846 -348.12846 -0.1317313 -0.044365031 0.042037613 -0.39286649 -348.12846 0 897700 -348.12846 -348.12846 -0.034333823 -0.041819468 -0.03012608 -0.031055922 -348.12846 0 897800 -348.12846 -348.12846 0.0046669328 0.0033066642 0.0026166145 0.0080775196 -348.12846 0 897900 -348.12846 -348.12846 0.0030233512 0.0041285157 0.00059038502 0.0043511528 -348.12846 0 897916 -348.12846 -348.12846 0.0013045434 0.0010367101 0.0011437262 0.0017331941 -348.12846 0 Loop time of 33.019 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122413095 -348.128463471 -348.128463471 Force two-norm initial, final = 1.25671 3.01922e-06 Force max component initial, final = 1.17272 2.12219e-06 Final line search alpha, max atom move = 1 2.12219e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.054 | 30.054 | 30.054 | 0.0 | 91.02 Neigh | 1.0597 | 1.0597 | 1.0597 | 0.0 | 3.21 Comm | 0.45805 | 0.45805 | 0.45805 | 0.0 | 1.39 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0021455 | 0.0021455 | 0.0021455 | 0.0 | 0.01 Other | | 1.445 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 897916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897916 -348.23706 -348.23706 -181.14143 -90.490735 290.05909 -742.99264 -348.23706 0 898000 -348.24073 -348.24073 3.0430942 2.9348381 5.518213 0.67623159 -348.24073 0 898100 -348.24076 -348.24076 0.27044558 2.4484187 0.24476963 -1.8818516 -348.24076 0 898200 -348.24076 -348.24076 -0.47864666 -1.0129075 1.7185281 -2.1415606 -348.24076 0 898300 -348.24076 -348.24076 0.11020425 0.034944531 0.028057549 0.26761066 -348.24076 0 898400 -348.24076 -348.24076 0.072610089 0.094676364 0.2516521 -0.1284982 -348.24076 0 898500 -348.24076 -348.24076 0.089837297 0.12315321 0.13138253 0.014976155 -348.24076 0 898600 -348.24076 -348.24076 0.10396671 0.15450617 0.15702547 0.00036850934 -348.24076 0 898700 -348.24076 -348.24076 -0.0015507281 0.011094905 0.0035569495 -0.019304039 -348.24076 0 898800 -348.24076 -348.24076 0.003125954 0.0055200072 -0.010782929 0.014640784 -348.24076 0 898811 -348.24076 -348.24076 -0.0036303816 -0.004572207 -0.002130408 -0.0041885299 -348.24076 0 Loop time of 29.6557 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.237062934 -348.240762341 -348.240762341 Force two-norm initial, final = 1.01817 9.20203e-06 Force max component initial, final = 0.909328 5.59475e-06 Final line search alpha, max atom move = 1 5.59475e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.342 | 27.342 | 27.342 | 0.0 | 92.20 Neigh | 0.67925 | 0.67925 | 0.67925 | 0.0 | 2.29 Comm | 0.34388 | 0.34388 | 0.34388 | 0.0 | 1.16 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.07 Modify | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.06 Other | | 1.251 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 76 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898811 -348.312 -348.312 -117.68717 -214.08817 339.11902 -478.09236 -348.312 0 898900 -348.3136 -348.3136 -6.8741264 -20.574496 13.685957 -13.733841 -348.3136 0 899000 -348.31364 -348.31364 0.78037437 5.2716859 -1.8485392 -1.0820236 -348.31364 0 899100 -348.31364 -348.31364 -0.93531319 -2.570517 0.49981119 -0.73523373 -348.31364 0 899200 -348.31364 -348.31364 0.018459201 0.070866177 -0.01490787 -0.00058070528 -348.31364 0 899300 -348.31364 -348.31364 0.03878888 0.038978138 0.052385866 0.025002635 -348.31364 0 899400 -348.31364 -348.31364 0.009651337 0.012268637 0.0079550199 0.0087303542 -348.31364 0 899500 -348.31364 -348.31364 -0.0015375565 -0.012587736 -0.003487747 0.011462813 -348.31364 0 899600 -348.31364 -348.31364 0.0023816229 0.0018928431 -0.00033576162 0.0055877872 -348.31364 0 899700 -348.31364 -348.31364 -0.00088777584 -0.00075369719 -0.0011435857 -0.00076604465 -348.31364 0 899800 -348.31364 -348.31364 4.1735222e-07 2.4929151e-06 7.4947827e-07 -1.9903368e-06 -348.31364 0 899859 -348.31364 -348.31364 -1.819768e-06 -1.4760713e-06 -1.9712331e-06 -2.0119996e-06 -348.31364 0 Loop time of 34.6176 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.312004476 -348.313636769 -348.313636769 Force two-norm initial, final = 0.783529 4.65679e-09 Force max component initial, final = 0.58501 2.46222e-09 Final line search alpha, max atom move = 1 2.46222e-09 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.654 | 31.654 | 31.654 | 0.0 | 91.44 Neigh | 0.76956 | 0.76956 | 0.76956 | 0.0 | 2.22 Comm | 0.66505 | 0.66505 | 0.66505 | 0.0 | 1.92 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.07 Other | | 1.506 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 899859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899859 -348.34438 -348.34438 -48.96489 -327.08645 379.35276 -199.16098 -348.34438 0 899900 -348.34479 -348.34479 0.01923621 1.858479 -2.6769858 0.87621541 -348.34479 0 900000 -348.3448 -348.3448 -0.78187359 -2.1159 -0.35645688 0.12673611 -348.3448 0 900100 -348.3448 -348.3448 -1.2045691 -0.073463925 -0.42698449 -3.1132588 -348.3448 0 900200 -348.3448 -348.3448 -0.19679764 -0.49130808 -1.1936537 1.0945688 -348.3448 0 900300 -348.3448 -348.3448 -0.039913296 -0.11118572 0.0078968927 -0.016451061 -348.3448 0 900400 -348.3448 -348.3448 0.0047360378 0.11096762 0.049299711 -0.14605922 -348.3448 0 900464 -348.3448 -348.3448 0.018948747 -0.034964958 -0.033245779 0.12505698 -348.3448 0 Loop time of 20.0614 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.344384959 -348.344804595 -348.344804595 Force two-norm initial, final = 0.664217 0.000166336 Force max component initial, final = 0.464132 0.000153012 Final line search alpha, max atom move = 1 0.000153012 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.35 | 18.35 | 18.35 | 0.0 | 91.47 Neigh | 0.38984 | 0.38984 | 0.38984 | 0.0 | 1.94 Comm | 0.38566 | 0.38566 | 0.38566 | 0.0 | 1.92 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.01 Other | | 0.9338 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900464 -348.3373 -348.3373 10.673631 -421.50915 401.45947 52.070573 -348.3373 0 900500 -348.3375 -348.3375 0.13066844 -2.7666378 1.86168 1.2969632 -348.3375 0 900600 -348.3375 -348.3375 -0.62162603 -1.979091 1.6791907 -1.5649778 -348.3375 0 900700 -348.3375 -348.3375 0.65108644 0.4255134 1.0407084 0.48703754 -348.3375 0 900800 -348.3375 -348.3375 -0.11093498 -0.19931864 -0.037039152 -0.096447144 -348.3375 0 900900 -348.3375 -348.3375 0.0090933191 -0.019690879 0.11039731 -0.063426477 -348.3375 0 901000 -348.3375 -348.3375 0.012044817 -0.016686622 0.065072104 -0.012251031 -348.3375 0 901100 -348.3375 -348.3375 0.033428502 0.035976536 0.063045873 0.001263098 -348.3375 0 901200 -348.3375 -348.3375 -0.0032299817 -0.0019005359 0.00098714464 -0.0087765537 -348.3375 0 901300 -348.3375 -348.3375 0.0097053534 0.0078985488 0.011158858 0.010058653 -348.3375 0 901400 -348.3375 -348.3375 -0.00080469433 -0.0026390336 -0.0039865878 0.0042115384 -348.3375 0 901413 -348.3375 -348.3375 -0.0011254662 -0.00048636368 -0.0013245852 -0.0015654498 -348.3375 0 Loop time of 30.6875 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.337301302 -348.337501379 -348.337501379 Force two-norm initial, final = 0.715668 2.89209e-06 Force max component initial, final = 0.515684 1.91518e-06 Final line search alpha, max atom move = 1 1.91518e-06 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.889 | 28.889 | 28.889 | 0.0 | 94.14 Neigh | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.62 Comm | 0.39168 | 0.39168 | 0.39168 | 0.0 | 1.28 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0021148 | 0.0021148 | 0.0021148 | 0.0 | 0.01 Other | | 1.215 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 901413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901413 -348.2988 -348.2988 61.825796 -477.04648 403.91675 258.60712 -348.2988 0 901500 -348.29942 -348.29942 1.6698445 -1.2031571 5.6563593 0.55633129 -348.29942 0 901600 -348.29943 -348.29943 0.070677957 0.12467193 0.62473785 -0.53737591 -348.29943 0 901700 -348.29943 -348.29943 -0.55135384 0.5435046 -1.5412717 -0.65629443 -348.29943 0 901800 -348.29943 -348.29943 0.051226398 0.028775602 0.049768379 0.075135214 -348.29943 0 901900 -348.29943 -348.29943 -0.0016879372 -0.0011999561 -0.0021560834 -0.001707772 -348.29943 0 901919 -348.29943 -348.29943 -0.00033231723 -0.0011343718 -0.00070630865 0.00084372879 -348.29943 0 Loop time of 17.0127 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.298802055 -348.299427483 -348.299427483 Force two-norm initial, final = 0.833194 1.97015e-06 Force max component initial, final = 0.583636 1.38841e-06 Final line search alpha, max atom move = 1 1.38841e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.374 | 15.374 | 15.374 | 0.0 | 90.37 Neigh | 0.70998 | 0.70998 | 0.70998 | 0.0 | 4.17 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.89 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 Other | | 0.7766 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 901919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901919 -348.2396 -348.2396 97.177157 -494.55204 386.85697 399.22654 -348.2396 0 902000 -348.24076 -348.24076 -2.115913 2.0741139 3.2272857 -11.649138 -348.24076 0 902100 -348.24079 -348.24079 -3.0832027 -5.0934492 -0.16069683 -3.9954621 -348.24079 0 902200 -348.24079 -348.24079 0.51260317 -0.76778137 2.42686 -0.1212691 -348.24079 0 902300 -348.24079 -348.24079 -0.033082831 -0.048436094 -0.090851676 0.040039276 -348.24079 0 902400 -348.24079 -348.24079 0.087801632 0.19942825 -0.078589182 0.14256583 -348.24079 0 902500 -348.24079 -348.24079 0.0041473728 -0.002968454 0.050734124 -0.035323551 -348.24079 0 902600 -348.24079 -348.24079 0.0081661755 -0.034430792 -0.0042800188 0.063209338 -348.24079 0 902700 -348.24079 -348.24079 5.9284985e-06 7.7510853e-06 4.3733456e-06 5.6610647e-06 -348.24079 0 902800 -348.24079 -348.24079 9.9651997e-07 1.8826924e-06 8.7022127e-07 2.3664624e-07 -348.24079 0 902900 -348.24079 -348.24079 7.8242995e-09 1.7511547e-10 3.1630381e-08 -8.3325981e-09 -348.24079 0 902920 -348.24079 -348.24079 2.6420702e-09 3.1294061e-08 -1.9177395e-08 -4.1904555e-09 -348.24079 0 Loop time of 34.2328 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.239595981 -348.240789321 -348.240789321 Force two-norm initial, final = 0.922031 4.59192e-11 Force max component initial, final = 0.60509 3.83059e-11 Final line search alpha, max atom move = 1 3.83059e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.669 | 30.669 | 30.669 | 0.0 | 89.59 Neigh | 1.6404 | 1.6404 | 1.6404 | 0.0 | 4.79 Comm | 0.64426 | 0.64426 | 0.64426 | 0.0 | 1.88 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0021694 | 0.0021694 | 0.0021694 | 0.0 | 0.01 Other | | 1.276 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 166 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 : 902920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902920 -348.17055 -348.17055 116.17207 -475.18483 351.6449 472.05615 -348.17055 0 903000 -348.17207 -348.17207 0.87450967 5.5230167 -17.030538 14.13105 -348.17207 0 903100 -348.17208 -348.17208 0.43669524 -0.61838916 1.6304271 0.29804778 -348.17208 0 903200 -348.17208 -348.17208 0.43782995 -0.34707589 1.2395124 0.42105337 -348.17208 0 903300 -348.17208 -348.17208 -0.0051749158 0.023645894 -0.0015818766 -0.037588764 -348.17208 0 903400 -348.17208 -348.17208 -0.016771114 0.016522202 0.049784987 -0.11662053 -348.17208 0 903500 -348.17208 -348.17208 0.0042432126 0.054280334 0.015306485 -0.056857181 -348.17208 0 903569 -348.17208 -348.17208 0.0058471613 0.0004668473 -0.0053245938 0.02239923 -348.17208 0 Loop time of 21.4968 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.170547202 -348.17208302 -348.17208302 Force two-norm initial, final = 0.941362 3.35532e-05 Force max component initial, final = 0.58145 2.74057e-05 Final line search alpha, max atom move = 1 2.74057e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 92.00 Neigh | 0.51876 | 0.51876 | 0.51876 | 0.0 | 2.41 Comm | 0.24056 | 0.24056 | 0.24056 | 0.0 | 1.12 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.10 Other | | 0.9383 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 903569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903569 -348.10125 -348.10125 118.85237 -426.1045 303.65901 479.00262 -348.10125 0 903600 -348.10267 -348.10267 -4.6044681 -2.6616828 -3.837168 -7.3145534 -348.10267 0 903700 -348.10277 -348.10277 -1.2100925 -0.5128218 -2.0676468 -1.0498089 -348.10277 0 903800 -348.10277 -348.10277 -2.8898274 -2.5255905 -4.6262664 -1.5176254 -348.10277 0 903900 -348.10277 -348.10277 -0.15751072 -0.3354487 -0.17056822 0.033484767 -348.10277 0 904000 -348.10277 -348.10277 0.012228736 0.035455195 0.030230126 -0.028999113 -348.10277 0 904100 -348.10277 -348.10277 0.0023020095 0.0053029678 0.0060838031 -0.0044807424 -348.10277 0 904193 -348.10277 -348.10277 -0.0013736846 -0.0029973215 -0.0014891396 0.00036540716 -348.10277 0 Loop time of 20.669 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.10124799 -348.102767355 -348.102767355 Force two-norm initial, final = 0.885126 4.32965e-06 Force max component initial, final = 0.58619 3.66951e-06 Final line search alpha, max atom move = 1 3.66951e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.938 | 18.938 | 18.938 | 0.0 | 91.62 Neigh | 0.45791 | 0.45791 | 0.45791 | 0.0 | 2.22 Comm | 0.27792 | 0.27792 | 0.27792 | 0.0 | 1.34 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.994 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904193 -348.0393 -348.0393 106.1078 -355.71086 245.23655 428.79772 -348.0393 0 904200 -348.04013 -348.04013 -18.581647 -41.402594 -9.5993895 -4.7429582 -348.04013 0 904300 -348.0405 -348.0405 -2.8282877 -0.78158491 -9.2724685 1.5691902 -348.0405 0 904400 -348.04051 -348.04051 -1.010326 -1.8590883 -1.0316858 -0.14020404 -348.04051 0 904500 -348.04051 -348.04051 -0.86804019 -0.91973266 -0.16294856 -1.5214394 -348.04051 0 904600 -348.04051 -348.04051 -0.072872392 0.44198353 0.17991712 -0.84051783 -348.04051 0 904700 -348.04051 -348.04051 0.14732228 0.11158907 0.085306173 0.24507159 -348.04051 0 904800 -348.04051 -348.04051 -0.026405113 -0.024092795 -0.037909739 -0.017212805 -348.04051 0 904900 -348.04051 -348.04051 0.00071686817 0.00068110649 0.0007551394 0.00071435862 -348.04051 0 904932 -348.04051 -348.04051 3.8887369e-05 5.9248639e-05 1.2817044e-05 4.4596423e-05 -348.04051 0 Loop time of 24.4885 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.039303272 -348.040507014 -348.040507014 Force two-norm initial, final = 0.760982 4.21784e-07 Force max component initial, final = 0.524815 1.08195e-07 Final line search alpha, max atom move = 1 1.08195e-07 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.348 | 22.348 | 22.348 | 0.0 | 91.26 Neigh | 0.70812 | 0.70812 | 0.70812 | 0.0 | 2.89 Comm | 0.44435 | 0.44435 | 0.44435 | 0.0 | 1.81 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0017011 | 0.0017011 | 0.0017011 | 0.0 | 0.01 Other | | 0.9857 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 904932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904932 -347.99026 -347.99026 83.297849 -269.43536 179.81989 339.50902 -347.99026 0 905000 -347.991 -347.991 6.6887576 4.84334 5.5240692 9.6988636 -347.991 0 905100 -347.99102 -347.99102 0.62475263 0.55223608 1.3570143 -0.034992486 -347.99102 0 905200 -347.99102 -347.99102 0.55677621 0.32921506 0.59600859 0.74510497 -347.99102 0 905300 -347.99102 -347.99102 -0.14261535 -0.55094369 0.11361984 0.009477816 -347.99102 0 905400 -347.99102 -347.99102 0.1554671 0.037142367 0.15448622 0.2747727 -347.99102 0 905500 -347.99102 -347.99102 0.076043825 -0.0021100484 0.14149656 0.088744963 -347.99102 0 905600 -347.99102 -347.99102 0.016963199 -0.010216532 -0.011810346 0.072916476 -347.99102 0 905700 -347.99102 -347.99102 0.0063838204 0.0045066632 0.0091645283 0.0054802697 -347.99102 0 905705 -347.99102 -347.99102 -0.0048480408 -0.032178569 -0.0038042982 0.021438745 -347.99102 0 Loop time of 25.8765 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.990263241 -347.99101884 -347.99101884 Force two-norm initial, final = 0.587449 4.77314e-05 Force max component initial, final = 0.415579 3.93985e-05 Final line search alpha, max atom move = 1 3.93985e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.777 | 23.777 | 23.777 | 0.0 | 91.89 Neigh | 0.61887 | 0.61887 | 0.61887 | 0.0 | 2.39 Comm | 0.49335 | 0.49335 | 0.49335 | 0.0 | 1.91 Output | 0.020712 | 0.020712 | 0.020712 | 0.0 | 0.08 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.01 Other | | 0.9649 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 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 : 905705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905705 -347.95787 -347.95787 55.404192 -173.69325 113.7497 226.15613 -347.95787 0 905800 -347.9582 -347.9582 -3.2299308 11.733974 -5.302468 -16.121299 -347.9582 0 905900 -347.95821 -347.95821 -0.27482503 0.92094295 -1.0910976 -0.65432044 -347.95821 0 906000 -347.95821 -347.95821 0.052528063 0.77482218 0.49441358 -1.1116516 -347.95821 0 906100 -347.95821 -347.95821 0.61198121 -0.1077671 0.87803041 1.0656803 -347.95821 0 906200 -347.95821 -347.95821 0.0073991667 0.10572243 0.037107955 -0.12063289 -347.95821 0 906300 -347.95821 -347.95821 0.008804608 0.031181757 0.039099185 -0.043867118 -347.95821 0 906400 -347.95821 -347.95821 0.0016973893 -0.016584445 0.0054014371 0.016275176 -347.95821 0 906500 -347.95821 -347.95821 0.0028263546 -0.0032796302 0.012501136 -0.00074244167 -347.95821 0 906600 -347.95821 -347.95821 0.00040577085 7.3069597e-06 9.6763961e-05 0.0011132416 -347.95821 0 906700 -347.95821 -347.95821 0.00027113919 0.00060932873 0.00035272261 -0.00014863378 -347.95821 0 906800 -347.95821 -347.95821 1.2513466e-07 4.3061474e-07 -2.2925376e-07 1.74043e-07 -347.95821 0 906900 -347.95821 -347.95821 -6.5784289e-09 -8.196522e-09 -1.0266096e-08 -1.2726682e-09 -347.95821 0 907000 -347.95821 -347.95821 2.3400927e-09 8.0538964e-09 -4.048729e-09 3.0151107e-09 -347.95821 0 907020 -347.95821 -347.95821 1.2427953e-09 -4.5589468e-10 -2.6779671e-11 4.2110603e-09 -347.95821 0 Loop time of 43.1596 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.957874176 -347.958208108 -347.958208108 Force two-norm initial, final = 0.384686 5.45099e-12 Force max component initial, final = 0.27685 5.15478e-12 Final line search alpha, max atom move = 1 5.15478e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.201 | 40.201 | 40.201 | 0.0 | 93.14 Neigh | 0.53647 | 0.53647 | 0.53647 | 0.0 | 1.24 Comm | 0.66991 | 0.66991 | 0.66991 | 0.0 | 1.55 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.0028396 | 0.0028396 | 0.0028396 | 0.0 | 0.01 Other | | 1.749 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907020 -347.94433 -347.94433 22.782562 -71.543786 46.909429 92.982043 -347.94433 0 907100 -347.9444 -347.9444 1.9780043 2.291947 1.458965 2.1831009 -347.9444 0 907200 -347.9444 -347.9444 -0.19360028 1.1666649 -0.94274479 -0.80472095 -347.9444 0 907300 -347.9444 -347.9444 -1.0491535 -0.87909004 -2.1580696 -0.11030083 -347.9444 0 907400 -347.9444 -347.9444 0.094419626 0.31678671 -0.14598371 0.11245588 -347.9444 0 907500 -347.9444 -347.9444 0.1690363 0.082955058 -0.04231838 0.46647221 -347.9444 0 907591 -347.9444 -347.9444 0.00055357105 -0.015210074 -0.016050976 0.032921763 -347.9444 0 Loop time of 18.6824 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.944332097 -347.9443982 -347.9443982 Force two-norm initial, final = 0.158971 5.47145e-05 Force max component initial, final = 0.113831 4.0303e-05 Final line search alpha, max atom move = 1 4.0303e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.245 | 17.245 | 17.245 | 0.0 | 92.30 Neigh | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.87 Comm | 0.31106 | 0.31106 | 0.31106 | 0.0 | 1.67 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.11 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.01 Other | | 0.9428 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52151 ave 52151 max 52151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52151 Ave neighs/atom = 449.578 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907591 -347.95056 -347.95056 -9.6738677 31.721604 -20.233946 -40.509262 -347.95056 0 907600 -347.95058 -347.95058 -8.4449504 -3.2490987 -14.599064 -7.4866881 -347.95058 0 907700 -347.95058 -347.95058 0.5975391 -0.021390284 0.93719784 0.87680976 -347.95058 0 907800 -347.95058 -347.95058 0.71232109 1.2164602 -0.46239717 1.3829002 -347.95058 0 907900 -347.95058 -347.95058 -0.45968844 -0.088737756 0.098418258 -1.3887458 -347.95058 0 908000 -347.95058 -347.95058 -0.076020018 -0.0068145426 -0.13245013 -0.088795384 -347.95058 0 908100 -347.95058 -347.95058 -0.028495433 -0.019602042 -0.036089394 -0.029794862 -347.95058 0 908200 -347.95058 -347.95058 -0.00018370189 -0.025527064 0.0060085539 0.018967404 -347.95058 0 908300 -347.95058 -347.95058 0.00011663017 -0.012563295 0.012259878 0.00065330811 -347.95058 0 908369 -347.95058 -347.95058 -8.0497286e-05 -1.3626145e-05 -0.00026342032 3.5554603e-05 -347.95058 0 Loop time of 25.393 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.950564688 -347.950584192 -347.950584192 Force two-norm initial, final = 0.0705974 3.26855e-07 Force max component initial, final = 0.0495938 3.22494e-07 Final line search alpha, max atom move = 1 3.22494e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.931 | 23.931 | 23.931 | 0.0 | 94.24 Neigh | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.63 Comm | 0.37651 | 0.37651 | 0.37651 | 0.0 | 1.48 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.01 Other | | 0.922 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 908369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908369 -347.97614 -347.97614 -43.03211 132.3888 -86.623357 -174.86177 -347.97614 0 908400 -347.97632 -347.97632 19.46349 19.716374 26.202672 12.471426 -347.97632 0 908500 -347.97634 -347.97634 5.1666742 5.529423 7.4206876 2.5499121 -347.97634 0 908600 -347.97634 -347.97634 -0.81732689 -0.55546549 -0.86007263 -1.0364426 -347.97634 0 908700 -347.97634 -347.97634 -0.043728693 -1.1189918 -0.34959315 1.3373988 -347.97634 0 908800 -347.97634 -347.97634 0.23220585 0.10236325 -0.18582288 0.78007717 -347.97634 0 908900 -347.97634 -347.97634 -0.071708111 -0.13502957 -0.092027123 0.011932357 -347.97634 0 908935 -347.97634 -347.97634 -0.035306481 -0.0079816536 -0.00087906974 -0.097058719 -347.97634 0 Loop time of 19.332 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.976137122 -347.976341446 -347.976341446 Force two-norm initial, final = 0.295564 0.000120618 Force max component initial, final = 0.214074 0.000118827 Final line search alpha, max atom move = 1 0.000118827 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 90.53 Neigh | 0.66125 | 0.66125 | 0.66125 | 0.0 | 3.42 Comm | 0.3427 | 0.3427 | 0.3427 | 0.0 | 1.77 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.017486 | 0.017486 | 0.017486 | 0.0 | 0.09 Other | | 0.8099 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 93 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908935 -348.0193 -348.0193 -72.079561 227.13077 -150.84371 -292.52575 -348.0193 0 909000 -348.01986 -348.01986 -14.617782 -26.890702 -12.503077 -4.4595682 -348.01986 0 909100 -348.01987 -348.01987 0.69381966 -0.34094474 1.1458404 1.2765633 -348.01987 0 909200 -348.01987 -348.01987 1.4308929 2.2555801 0.47689951 1.5601992 -348.01987 0 909300 -348.01987 -348.01987 0.37994157 -0.050087332 1.2351725 -0.045260458 -348.01987 0 909400 -348.01987 -348.01987 -0.018038697 0.067347423 -0.071896603 -0.049566909 -348.01987 0 909472 -348.01987 -348.01987 0.011757536 0.019903439 0.019262019 -0.0038928504 -348.01987 0 Loop time of 17.8448 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.019304598 -348.019873819 -348.019873819 Force two-norm initial, final = 0.50071 3.77304e-05 Force max component initial, final = 0.358106 2.43602e-05 Final line search alpha, max atom move = 1 2.43602e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.259 | 16.259 | 16.259 | 0.0 | 91.11 Neigh | 0.48284 | 0.48284 | 0.48284 | 0.0 | 2.71 Comm | 0.24621 | 0.24621 | 0.24621 | 0.0 | 1.38 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.01 Other | | 0.8556 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 909472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909472 -348.07693 -348.07693 -95.699202 313.52247 -212.37945 -388.24062 -348.07693 0 909500 -348.07784 -348.07784 22.790676 44.486127 42.376707 -18.490805 -348.07784 0 909600 -348.07793 -348.07793 8.0128923 15.124732 4.0026566 4.9112886 -348.07793 0 909700 -348.07794 -348.07794 -0.19042916 0.35297466 -0.71947021 -0.20479193 -348.07794 0 909800 -348.07794 -348.07794 0.19555255 0.16222578 0.28057554 0.14385633 -348.07794 0 909900 -348.07794 -348.07794 -0.10059136 -0.063510913 -0.055710694 -0.18255247 -348.07794 0 910000 -348.07794 -348.07794 -0.01709559 0.0091556724 0.0080192292 -0.068461672 -348.07794 0 910100 -348.07794 -348.07794 0.0768555 0.080785974 0.085707926 0.064072601 -348.07794 0 910150 -348.07794 -348.07794 -0.0066245544 -0.020692228 -0.020195374 0.021013939 -348.07794 0 Loop time of 22.7737 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.076925868 -348.077935626 -348.077935626 Force two-norm initial, final = 0.678304 5.20348e-05 Force max component initial, final = 0.475248 2.57252e-05 Final line search alpha, max atom move = 1 2.57252e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.473 | 20.473 | 20.473 | 0.0 | 89.90 Neigh | 0.90276 | 0.90276 | 0.90276 | 0.0 | 3.96 Comm | 0.36804 | 0.36804 | 0.36804 | 0.0 | 1.62 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0015061 | 0.0015061 | 0.0015061 | 0.0 | 0.01 Other | | 1.028 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 910150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910150 -348.14414 -348.14414 -111.77739 385.7168 -269.89643 -451.15254 -348.14414 0 910200 -348.14548 -348.14548 7.2331159 -4.4428989 4.3263388 21.815908 -348.14548 0 910300 -348.14552 -348.14552 -2.6838799 -7.6313729 -3.0926972 2.6724304 -348.14552 0 910400 -348.14552 -348.14552 0.92617693 -0.56017406 2.3488088 0.98989601 -348.14552 0 910500 -348.14553 -348.14553 -0.34919315 1.1230216 -0.022690365 -2.1479107 -348.14553 0 910600 -348.14553 -348.14553 0.020890757 0.012816316 0.030606382 0.019249573 -348.14553 0 910700 -348.14553 -348.14553 -0.0046230117 -0.0040128005 -0.0032175539 -0.0066386807 -348.14553 0 910800 -348.14553 -348.14553 0.0026899543 0.0029149953 0.0024612234 0.0026936443 -348.14553 0 Loop time of 21.8083 on 1 procs for 650 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 = -348.144143234 -348.14552675 -348.14552675 Force two-norm initial, final = 0.814225 5.76081e-06 Force max component initial, final = 0.552201 3.56655e-06 Final line search alpha, max atom move = 1 3.56655e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.626 | 19.626 | 0.0 | 90.00 Neigh | 0.79926 | 0.79926 | 0.79926 | 0.0 | 3.66 Comm | 0.30556 | 0.30556 | 0.30556 | 0.0 | 1.40 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.01 Other | | 1.075 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 910800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910800 -348.2142 -348.2142 -113.54053 442.9047 -319.29028 -464.23601 -348.2142 0 910900 -348.21572 -348.21572 3.4664163 -2.3044316 9.6890993 3.0145813 -348.21572 0 911000 -348.21572 -348.21572 -0.048311537 1.6068887 1.0018555 -2.7536788 -348.21572 0 911100 -348.21572 -348.21572 1.0755175 1.0786833 0.50752374 1.6403455 -348.21572 0 911200 -348.21572 -348.21572 -0.080850813 0.058083116 -0.071946842 -0.22868871 -348.21572 0 911272 -348.21572 -348.21572 -0.0060109967 -0.034646503 -0.016414628 0.033028141 -348.21572 0 Loop time of 15.8908 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 = -348.214198475 -348.21572363 -348.21572363 Force two-norm initial, final = 0.892884 7.49467e-05 Force max component initial, final = 0.568147 4.23833e-05 Final line search alpha, max atom move = 1 4.23833e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 89.93 Neigh | 0.59794 | 0.59794 | 0.59794 | 0.0 | 3.76 Comm | 0.29945 | 0.29945 | 0.29945 | 0.0 | 1.88 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.7012 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 911272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911272 -348.2784 -348.2784 -102.78244 473.70094 -360.23694 -421.81132 -348.2784 0 911300 -348.27965 -348.27965 2.9382816 -22.351117 11.408137 19.757824 -348.27965 0 911400 -348.27972 -348.27972 -2.2641912 1.9568677 -3.7660148 -4.9834265 -348.27972 0 911500 -348.27973 -348.27973 -1.5165679 -1.927506 -0.037012744 -2.585185 -348.27973 0 911600 -348.27973 -348.27973 -0.37151882 -0.55487655 -0.74540571 0.18572579 -348.27973 0 911700 -348.27973 -348.27973 -0.031093835 -0.01317361 -0.060206685 -0.01990121 -348.27973 0 911800 -348.27973 -348.27973 -0.016105082 -0.06201573 -0.024480909 0.038181394 -348.27973 0 911900 -348.27973 -348.27973 -0.0022363185 0.00073990231 -0.00054972636 -0.0068991313 -348.27973 0 912000 -348.27973 -348.27973 0.00028440374 -0.0015031588 -0.0013364684 0.0036928385 -348.27973 0 912100 -348.27973 -348.27973 -1.2110327e-08 2.1528902e-07 -2.8004253e-07 2.8422528e-08 -348.27973 0 912143 -348.27973 -348.27973 -1.3387371e-09 7.056462e-09 -1.3901876e-09 -9.6824857e-09 -348.27973 0 Loop time of 28.7438 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.278399298 -348.279728441 -348.279728441 Force two-norm initial, final = 0.905601 1.78333e-11 Force max component initial, final = 0.57966 1.18494e-11 Final line search alpha, max atom move = 1 1.18494e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.469 | 26.469 | 26.469 | 0.0 | 92.08 Neigh | 0.45473 | 0.45473 | 0.45473 | 0.0 | 1.58 Comm | 0.45409 | 0.45409 | 0.45409 | 0.0 | 1.58 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0019424 | 0.0019424 | 0.0019424 | 0.0 | 0.01 Other | | 1.364 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 912143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912143 -348.32643 -348.32643 -78.064509 472.03406 -390.18776 -316.03983 -348.32643 0 912200 -348.32726 -348.32726 10.769981 18.321639 -18.100531 32.088835 -348.32726 0 912300 -348.32727 -348.32727 -0.96271825 -1.3421043 -0.66020605 -0.88584438 -348.32727 0 912400 -348.32727 -348.32727 -0.21545052 -0.44968963 0.29408049 -0.49074242 -348.32727 0 912500 -348.32727 -348.32727 0.080594382 0.073506593 0.077610329 0.090666224 -348.32727 0 912600 -348.32727 -348.32727 -0.0093116056 -0.016256854 -0.0057151406 -0.0059628223 -348.32727 0 912700 -348.32727 -348.32727 -0.0013139891 -0.00072691156 -0.0045404047 0.0013253489 -348.32727 0 912800 -348.32727 -348.32727 -0.0060546834 -0.004929099 -0.012416689 -0.00081826241 -348.32727 0 912900 -348.32727 -348.32727 0.0037417289 0.0019356941 0.0055782 0.0037112924 -348.32727 0 913000 -348.32727 -348.32727 2.3981212e-07 5.5278452e-07 -1.1268922e-07 2.7934104e-07 -348.32727 0 913080 -348.32727 -348.32727 -1.3319816e-08 2.6045131e-09 -4.0226303e-08 -2.3376575e-09 -348.32727 0 Loop time of 30.4728 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.326431603 -348.327272555 -348.327272555 Force two-norm initial, final = 0.851051 5.08122e-11 Force max component initial, final = 0.577559 4.9229e-11 Final line search alpha, max atom move = 1 4.9229e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.978 | 27.978 | 27.978 | 0.0 | 91.81 Neigh | 0.64324 | 0.64324 | 0.64324 | 0.0 | 2.11 Comm | 0.41987 | 0.41987 | 0.41987 | 0.0 | 1.38 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.06 Other | | 1.413 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 913080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913080 -348.34749 -348.34749 -32.246325 440.67325 -400.21501 -137.19721 -348.34749 0 913100 -348.34779 -348.34779 6.5220473 40.991588 -7.0876135 -14.337832 -348.34779 0 913200 -348.3478 -348.3478 -0.71206369 -2.0411922 0.24805682 -0.34305566 -348.3478 0 913300 -348.34781 -348.34781 -0.25764033 -0.77239375 0.42563614 -0.42616338 -348.34781 0 913400 -348.34781 -348.34781 -0.061540288 0.45370548 0.27761171 -0.91593806 -348.34781 0 913500 -348.34781 -348.34781 0.0069795429 -0.0089698189 0.011026729 0.018881719 -348.34781 0 913600 -348.34781 -348.34781 0.010811054 0.0061959558 0.010767209 0.015469997 -348.34781 0 913700 -348.34781 -348.34781 0.00036288123 0.00073907914 0.00027686253 7.270203e-05 -348.34781 0 913800 -348.34781 -348.34781 -0.00027253839 -0.00034680911 -0.0002003861 -0.00027041996 -348.34781 0 913900 -348.34781 -348.34781 1.6652595e-08 -4.089755e-08 3.2662569e-08 5.8192765e-08 -348.34781 0 913954 -348.34781 -348.34781 3.8739739e-09 8.4419749e-09 -2.9529363e-09 6.1328832e-09 -348.34781 0 Loop time of 28.5558 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.347493199 -348.347806619 -348.347806619 Force two-norm initial, final = 0.749389 1.61945e-11 Force max component initial, final = 0.539144 1.03246e-11 Final line search alpha, max atom move = 1 1.03246e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.776 | 26.776 | 26.776 | 0.0 | 93.77 Neigh | 0.18832 | 0.18832 | 0.18832 | 0.0 | 0.66 Comm | 0.42321 | 0.42321 | 0.42321 | 0.0 | 1.48 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.01 Other | | 1.166 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 913954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913954 -348.33213 -348.33213 26.371655 372.19135 -392.89021 99.813819 -348.33213 0 914000 -348.33235 -348.33235 -1.0234636 -4.6079222 -1.7649108 3.3024423 -348.33235 0 914100 -348.33236 -348.33236 -0.089265481 0.08571003 -3.5079946 3.1544881 -348.33236 0 914200 -348.33236 -348.33236 0.33159326 0.28261996 -2.0654492 2.777609 -348.33236 0 914300 -348.33236 -348.33236 -1.0597546 -1.1176437 -2.7365235 0.67490337 -348.33236 0 914400 -348.33236 -348.33236 0.12615451 -0.040000749 0.42039872 -0.0019344372 -348.33236 0 914500 -348.33236 -348.33236 -0.17808015 -0.25891483 -0.091520542 -0.18380507 -348.33236 0 914600 -348.33236 -348.33236 -0.16401031 -0.13635142 -0.17438582 -0.18129368 -348.33236 0 914643 -348.33236 -348.33236 -5.9179771e-05 0.000259689 -0.00088600426 0.00044877595 -348.33236 0 Loop time of 22.8549 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 = -348.332126661 -348.332358718 -348.332358718 Force two-norm initial, final = 0.674842 1.47061e-05 Force max component initial, final = 0.480668 3.12475e-06 Final line search alpha, max atom move = 1 3.12475e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.02 | 21.02 | 21.02 | 0.0 | 91.97 Neigh | 0.50104 | 0.50104 | 0.50104 | 0.0 | 2.19 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 1.49 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.01 Other | | 0.9909 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914643 -348.27473 -348.27473 93.65486 269.28141 -368.54782 380.23099 -348.27473 0 914700 -348.27576 -348.27576 21.788484 9.1045564 9.6896447 46.571251 -348.27576 0 914800 -348.27579 -348.27579 -0.33246175 -1.6857671 -1.5432463 2.2316282 -348.27579 0 914900 -348.27579 -348.27579 1.7444564 2.3216381 2.6193695 0.29236162 -348.27579 0 915000 -348.27579 -348.27579 -2.2492751 -4.8577153 -1.3306856 -0.55942444 -348.27579 0 915100 -348.27579 -348.27579 -1.3203619 -1.8498884 -1.339999 -0.77119835 -348.27579 0 915200 -348.27579 -348.27579 -0.028731628 -0.0018670589 -0.024933772 -0.059394052 -348.27579 0 915300 -348.27579 -348.27579 0.070858821 0.096016277 0.097898101 0.018662087 -348.27579 0 915400 -348.27579 -348.27579 -0.0046313987 -0.006602133 -0.0096277805 0.0023357176 -348.27579 0 915405 -348.27579 -348.27579 0.001086893 0.0051775958 0.0035607351 -0.0054776517 -348.27579 0 Loop time of 26.1325 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.274731484 -348.275791183 -348.275791183 Force two-norm initial, final = 0.740639 1.34636e-05 Force max component initial, final = 0.465193 6.70105e-06 Final line search alpha, max atom move = 1 6.70105e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.37 | 23.37 | 23.37 | 0.0 | 89.43 Neigh | 1.2601 | 1.2601 | 1.2601 | 0.0 | 4.82 Comm | 0.5106 | 0.5106 | 0.5106 | 0.0 | 1.95 Output | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.08 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.08 Other | | 0.9488 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 915405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915405 -348.17528 -348.17528 166.33401 149.60151 -327.46161 676.86212 -348.17528 0 915500 -348.17815 -348.17815 5.0689691 -7.9229718 -1.2675141 24.397393 -348.17815 0 915600 -348.17821 -348.17821 0.20712557 1.4347506e-05 0.47950456 0.14185782 -348.17821 0 915700 -348.17821 -348.17821 -0.87576472 -1.6817644 -1.2716526 0.32612283 -348.17821 0 915800 -348.17821 -348.17821 0.52512875 -0.16622911 -0.35550431 2.0971197 -348.17821 0 915900 -348.17821 -348.17821 -0.4275334 -0.48803879 -0.45381649 -0.34074492 -348.17821 0 916000 -348.17821 -348.17821 0.010766412 -0.0053373262 -0.013614997 0.05125156 -348.17821 0 916100 -348.17821 -348.17821 0.023282621 -0.00063015904 0.00035623211 0.07012179 -348.17821 0 916200 -348.17821 -348.17821 -0.0058647592 -0.0078497371 -0.0059492863 -0.0037952543 -348.17821 0 916300 -348.17821 -348.17821 -5.0420977e-05 0.00066527911 0.0001974734 -0.0010140154 -348.17821 0 916397 -348.17821 -348.17821 6.5781005e-06 -2.2873403e-05 -0.00010055737 0.00014316507 -348.17821 0 Loop time of 33.1233 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.175279992 -348.178212213 -348.178212213 Force two-norm initial, final = 0.969916 2.22003e-07 Force max component initial, final = 0.828182 1.75146e-07 Final line search alpha, max atom move = 1 1.75146e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.003 | 30.003 | 30.003 | 0.0 | 90.58 Neigh | 1.1237 | 1.1237 | 1.1237 | 0.0 | 3.39 Comm | 0.48675 | 0.48675 | 0.48675 | 0.0 | 1.47 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.059223 | 0.059223 | 0.059223 | 0.0 | 0.18 Other | | 1.45 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 916397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916397 -348.03967 -348.03967 227.58015 18.817327 -277.57489 941.49802 -348.03967 0 916400 -348.04181 -348.04181 -152.01635 -1268.3896 244.3521 567.98847 -348.04181 0 916500 -348.04507 -348.04507 0.35846275 3.0678471 -0.81062993 -1.1818289 -348.04507 0 916600 -348.0451 -348.0451 0.98620763 -0.15545917 0.9735236 2.1405585 -348.0451 0 916700 -348.0451 -348.0451 -0.34065633 -0.88923447 -1.0362152 0.90348069 -348.0451 0 916800 -348.0451 -348.0451 -0.20728388 -0.15573153 0.65622625 -1.1223464 -348.0451 0 916900 -348.0451 -348.0451 -0.082302088 -0.0034634697 -0.087137471 -0.15630532 -348.0451 0 917000 -348.0451 -348.0451 -0.11232988 -0.074081922 -0.14914026 -0.11376746 -348.0451 0 917064 -348.0451 -348.0451 0.066257257 0.072501522 0.04617638 0.080093868 -348.0451 0 Loop time of 22.0898 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.039674038 -348.045097193 -348.045097193 Force two-norm initial, final = 1.24877 0.000144758 Force max component initial, final = 1.15217 9.79978e-05 Final line search alpha, max atom move = 1 9.79978e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.353 | 20.353 | 20.353 | 0.0 | 92.14 Neigh | 0.34242 | 0.34242 | 0.34242 | 0.0 | 1.55 Comm | 0.35605 | 0.35605 | 0.35605 | 0.0 | 1.61 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.10 Other | | 1.016 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 917064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917064 -347.87797 -347.87797 275.69337 -101.06379 -225.36619 1153.5101 -347.87797 0 917100 -347.88532 -347.88532 65.724355 99.609938 223.93662 -126.3735 -347.88532 0 917200 -347.88577 -347.88577 -38.922971 -69.59529 -14.729005 -32.444617 -347.88577 0 917300 -347.8858 -347.8858 0.75630085 2.0489603 0.56992127 -0.34997907 -347.8858 0 917400 -347.8858 -347.8858 0.19981412 0.51466645 1.2733684 -1.1885925 -347.8858 0 917500 -347.8858 -347.8858 -0.10342794 -0.12901828 0.21248253 -0.39374806 -347.8858 0 917600 -347.8858 -347.8858 0.052802743 0.08311144 -0.1377584 0.21305519 -347.8858 0 917700 -347.8858 -347.8858 0.073693847 0.060257352 0.2002752 -0.039451013 -347.8858 0 917800 -347.8858 -347.8858 0.047719859 0.04858377 0.014326721 0.080249086 -347.8858 0 917900 -347.8858 -347.8858 -0.014894737 -0.0017507753 -0.020493309 -0.022440126 -347.8858 0 918000 -347.8858 -347.8858 0.004645898 0.0062074966 0.012776164 -0.0050459667 -347.8858 0 918100 -347.8858 -347.8858 -5.5533857e-06 1.3117617e-06 3.2394653e-06 -2.1211384e-05 -347.8858 0 918200 -347.8858 -347.8858 -2.2893165e-10 -2.9596172e-09 1.4728663e-08 -1.2455841e-08 -347.8858 0 918300 -347.8858 -347.8858 1.6904164e-09 7.2386754e-10 2.8413471e-09 1.5060346e-09 -347.8858 0 918330 -347.8858 -347.8858 -1.2701348e-09 3.5728596e-09 -3.5765118e-09 -3.8067521e-09 -347.8858 0 Loop time of 42.2155 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.877971658 -347.885801141 -347.885801141 Force two-norm initial, final = 1.50193 8.15081e-12 Force max component initial, final = 1.41196 4.65867e-12 Final line search alpha, max atom move = 1 4.65867e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.294 | 38.294 | 38.294 | 0.0 | 90.71 Neigh | 1.3239 | 1.3239 | 1.3239 | 0.0 | 3.14 Comm | 0.77687 | 0.77687 | 0.77687 | 0.0 | 1.84 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.023146 | 0.023146 | 0.023146 | 0.0 | 0.05 Other | | 1.797 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 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 : 918330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918330 -347.70177 -347.70177 307.75267 -198.99621 -175.62925 1297.8835 -347.70177 0 918400 -347.71107 -347.71107 -3.5611352 -5.6459497 -5.3536082 0.31615227 -347.71107 0 918500 -347.71129 -347.71129 1.3173738 0.3766251 4.8228268 -1.2473306 -347.71129 0 918600 -347.71129 -347.71129 -0.2794336 -2.1425019 0.54739156 0.75680957 -347.71129 0 918700 -347.71129 -347.71129 -0.62479122 -1.7065497 -0.41294582 0.24512189 -347.71129 0 918800 -347.71129 -347.71129 0.1378397 0.3504029 -0.18087156 0.24398776 -347.71129 0 918900 -347.71129 -347.71129 -0.025028396 -0.02914351 -0.023031335 -0.022910343 -347.71129 0 919000 -347.71129 -347.71129 0.006247198 0.019420911 0.002618457 -0.0032977737 -347.71129 0 919100 -347.71129 -347.71129 2.3543097e-06 -0.0001341206 0.00020879576 -6.7612228e-05 -347.71129 0 919113 -347.71129 -347.71129 2.4956258e-06 -2.4899586e-06 3.8504629e-06 6.1263732e-06 -347.71129 0 Loop time of 26.1895 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.701767564 -347.711287751 -347.711287751 Force two-norm initial, final = 1.68552 1.05566e-08 Force max component initial, final = 1.58913 7.49964e-09 Final line search alpha, max atom move = 1 7.49964e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.778 | 23.778 | 23.778 | 0.0 | 90.79 Neigh | 0.74262 | 0.74262 | 0.74262 | 0.0 | 2.84 Comm | 0.45339 | 0.45339 | 0.45339 | 0.0 | 1.73 Output | 0.02074 | 0.02074 | 0.02074 | 0.0 | 0.08 Modify | 0.058744 | 0.058744 | 0.058744 | 0.0 | 0.22 Other | | 1.136 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 919113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919113 -347.52206 -347.52206 318.94181 -269.63201 -132.38351 1358.8409 -347.52206 0 919200 -347.53205 -347.53205 20.050757 30.205797 13.700968 16.245507 -347.53205 0 919300 -347.53217 -347.53217 4.233681 5.8711075 -0.85113714 7.6810726 -347.53217 0 919400 -347.53219 -347.53219 -0.0076095825 -1.0276499 0.30463807 0.70018305 -347.53219 0 919500 -347.53219 -347.53219 0.18013022 -0.097160616 0.31844966 0.3191016 -347.53219 0 919600 -347.53219 -347.53219 -0.15984675 0.35462876 -1.3490267 0.51485764 -347.53219 0 919700 -347.53219 -347.53219 0.27368295 0.18166925 0.33896273 0.30041686 -347.53219 0 919800 -347.53219 -347.53219 0.027397224 -0.022857552 0.002884141 0.10216508 -347.53219 0 919900 -347.53219 -347.53219 -0.026485711 -0.011005368 -0.091461717 0.023009954 -347.53219 0 920000 -347.53219 -347.53219 2.0258255e-06 0.0010019151 0.0021918133 -0.0031876509 -347.53219 0 920100 -347.53219 -347.53219 0.00034091869 0.00033705473 0.00023501233 0.00045068902 -347.53219 0 920200 -347.53219 -347.53219 -7.2298005e-07 -9.6240744e-07 -4.833876e-07 -7.2314511e-07 -347.53219 0 920300 -347.53219 -347.53219 -1.4540481e-08 5.5565306e-08 -3.4499635e-08 -6.4687113e-08 -347.53219 0 920307 -347.53219 -347.53219 -1.7089714e-08 -1.3186405e-08 -2.1759286e-08 -1.6323451e-08 -347.53219 0 Loop time of 39.8238 on 1 procs for 1194 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.522055082 -347.532187411 -347.532187411 Force two-norm initial, final = 1.7694 4.00612e-11 Force max component initial, final = 1.66433 2.66601e-11 Final line search alpha, max atom move = 1 2.66601e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.476 | 36.476 | 36.476 | 0.0 | 91.59 Neigh | 0.95597 | 0.95597 | 0.95597 | 0.0 | 2.40 Comm | 0.91318 | 0.91318 | 0.91318 | 0.0 | 2.29 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.018913 | 0.018913 | 0.018913 | 0.0 | 0.05 Other | | 1.459 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 Neighbor list builds = 131 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 : 920307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920307 -347.34784 -347.34784 313.18671 -312.39935 -96.320691 1348.2802 -347.34784 0 920400 -347.35744 -347.35744 -44.535465 -64.052946 -44.625335 -24.928115 -347.35744 0 920500 -347.35755 -347.35755 -2.2584055 -1.7088676 -1.5832667 -3.4830823 -347.35755 0 920600 -347.35755 -347.35755 -0.98617176 0.085113375 0.19109061 -3.2347193 -347.35755 0 920700 -347.35755 -347.35755 0.82382356 0.89101172 0.96754408 0.61291487 -347.35755 0 920800 -347.35755 -347.35755 0.016168046 -0.019530907 0.0031421175 0.064892928 -347.35755 0 920900 -347.35755 -347.35755 0.0019918279 0.0055152585 0.01391111 -0.013450885 -347.35755 0 921000 -347.35755 -347.35755 -0.00015147212 -0.0001775613 -0.00016209988 -0.00011475518 -347.35755 0 921100 -347.35755 -347.35755 -1.1321904e-07 -1.2167558e-07 -8.9732104e-08 -1.2824945e-07 -347.35755 0 921173 -347.35755 -347.35755 -2.5642629e-09 8.591776e-09 -1.0534908e-08 -5.7496567e-09 -347.35755 0 Loop time of 28.8181 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.347836239 -347.35754935 -347.35754935 Force two-norm initial, final = 1.76259 1.83128e-11 Force max component initial, final = 1.652 1.29121e-11 Final line search alpha, max atom move = 1 1.29121e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.249 | 26.249 | 26.249 | 0.0 | 91.08 Neigh | 0.86235 | 0.86235 | 0.86235 | 0.0 | 2.99 Comm | 0.49861 | 0.49861 | 0.49861 | 0.0 | 1.73 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0019364 | 0.0019364 | 0.0019364 | 0.0 | 0.01 Other | | 1.206 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921173 -347.32902 -347.32902 48.742636 1.3223889 -68.137412 213.04293 -347.32902 0 921200 -347.32924 -347.32924 -0.93806322 -1.1524221 -5.6571587 3.9953911 -347.32924 0 921300 -347.32927 -347.32927 1.0512835 0.94238066 0.7170102 1.4944596 -347.32927 0 921400 -347.32927 -347.32927 0.11709148 -0.25493161 0.82424094 -0.21803489 -347.32927 0 921500 -347.32927 -347.32927 -0.54476387 -0.78917795 -0.64743178 -0.19768188 -347.32927 0 921596 -347.32927 -347.32927 -0.044816491 -0.018965679 -0.059466352 -0.056017443 -347.32927 0 Loop time of 14.1258 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.329019812 -347.32927016 -347.32927016 Force two-norm initial, final = 0.28367 0.000106171 Force max component initial, final = 0.261131 7.28956e-05 Final line search alpha, max atom move = 1 7.28956e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 92.05 Neigh | 0.3516 | 0.3516 | 0.3516 | 0.0 | 2.49 Comm | 0.19942 | 0.19942 | 0.19942 | 0.0 | 1.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.01 Other | | 0.5711 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 921596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921596 -347.15517 -347.15517 299.98638 -322.07048 -78.60434 1300.634 -347.15517 0 921600 -347.16103 -347.16103 -240.86351 94.908322 -341.40725 -476.0916 -347.16103 0 921700 -347.16394 -347.16394 -18.560134 -26.173052 15.133062 -44.640413 -347.16394 0 921800 -347.16397 -347.16397 -0.76675034 -0.91936748 -0.77222772 -0.60865582 -347.16397 0 921900 -347.16397 -347.16397 -0.99780023 -1.0549545 -2.2826734 0.34422721 -347.16397 0 922000 -347.16397 -347.16397 0.061367959 0.037414019 0.066479922 0.080209934 -347.16397 0 922071 -347.16397 -347.16397 -0.0032980932 0.0019814179 -0.00057975012 -0.011295947 -347.16397 0 Loop time of 16.5466 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.155173047 -347.163972227 -347.163972227 Force two-norm initial, final = 1.70408 2.22962e-05 Force max component initial, final = 1.59431 1.38447e-05 Final line search alpha, max atom move = 1 1.38447e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.503 | 14.503 | 14.503 | 0.0 | 87.65 Neigh | 1.002 | 1.002 | 1.002 | 0.0 | 6.06 Comm | 0.19818 | 0.19818 | 0.19818 | 0.0 | 1.20 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.01 Other | | 0.8419 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 922071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922071 -347.0089 -347.0089 269.74315 -312.26018 -56.174191 1177.6638 -347.0089 0 922100 -347.01542 -347.01542 -36.037997 -60.453537 6.1845344 -53.844989 -347.01542 0 922200 -347.016 -347.016 19.647653 3.8089008 35.081532 20.052526 -347.016 0 922300 -347.01601 -347.01601 -0.26122707 1.4615364 0.98478681 -3.2300044 -347.01601 0 922400 -347.01601 -347.01601 0.88627906 0.70076516 0.70713792 1.2509341 -347.01601 0 922500 -347.01601 -347.01601 -0.24204446 -0.38573986 -0.083374449 -0.25701908 -347.01601 0 922600 -347.01601 -347.01601 0.089347051 0.10619668 0.09006183 0.071782643 -347.01601 0 922700 -347.01601 -347.01601 -0.00048777838 -0.00038492975 -0.00079480371 -0.00028360167 -347.01601 0 922800 -347.01601 -347.01601 5.9567429e-08 5.2620455e-07 2.3557263e-07 -5.8307489e-07 -347.01601 0 922900 -347.01601 -347.01601 -5.5302493e-09 -1.8620617e-08 3.1772446e-09 -1.1473754e-09 -347.01601 0 922943 -347.01601 -347.01601 5.6644595e-09 -4.9971003e-09 1.2963809e-08 9.0266697e-09 -347.01601 0 Loop time of 28.9405 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.0089042 -347.01601171 -347.01601171 Force two-norm initial, final = 1.54761 2.19299e-11 Force max component initial, final = 1.4441 1.59011e-11 Final line search alpha, max atom move = 1 1.59011e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.644 | 26.644 | 26.644 | 0.0 | 92.06 Neigh | 0.66055 | 0.66055 | 0.66055 | 0.0 | 2.28 Comm | 0.44902 | 0.44902 | 0.44902 | 0.0 | 1.55 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.042719 | 0.042719 | 0.042719 | 0.0 | 0.15 Other | | 1.144 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922943 -346.88338 -346.88338 233.33802 -283.35938 -39.714887 1023.0883 -346.88338 0 923000 -346.88855 -346.88855 14.585296 3.4267522 10.049075 30.280062 -346.88855 0 923100 -346.88868 -346.88868 -0.55005373 -3.4110216 -0.53100525 2.2918657 -346.88868 0 923200 -346.88868 -346.88868 0.45420527 0.877338 -0.43089705 0.91617486 -346.88868 0 923300 -346.88868 -346.88868 -0.022096397 0.3338466 -0.80220412 0.40206833 -346.88868 0 923400 -346.88868 -346.88868 -0.089984975 -0.49347232 0.043032907 0.18048449 -346.88868 0 923500 -346.88868 -346.88868 -0.064115268 -0.37660122 -0.23481199 0.41906741 -346.88868 0 923600 -346.88868 -346.88868 -0.078658814 0.03136949 0.05078117 -0.3181271 -346.88868 0 923700 -346.88868 -346.88868 -0.0037600845 0.0034619446 -0.042199358 0.02745716 -346.88868 0 923753 -346.88868 -346.88868 0.014569066 0.027765941 0.025345031 -0.0094037741 -346.88868 0 Loop time of 27.0475 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.883377923 -346.888682714 -346.888682714 Force two-norm initial, final = 1.34736 5.73399e-05 Force max component initial, final = 1.25498 3.40746e-05 Final line search alpha, max atom move = 1 3.40746e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 91.14 Neigh | 0.86555 | 0.86555 | 0.86555 | 0.0 | 3.20 Comm | 0.40768 | 0.40768 | 0.40768 | 0.0 | 1.51 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0017674 | 0.0017674 | 0.0017674 | 0.0 | 0.01 Other | | 1.121 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 923753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923753 -346.78053 -346.78053 191.76934 -241.64046 -28.014446 844.96294 -346.78053 0 923800 -346.78396 -346.78396 -8.9949327 -11.614732 -16.1719 0.80183374 -346.78396 0 923900 -346.78412 -346.78412 -7.2058135 -1.3368517 -18.501623 -1.7789661 -346.78412 0 924000 -346.78413 -346.78413 -0.24368485 -0.70485539 0.14965465 -0.1758538 -346.78413 0 924100 -346.78413 -346.78413 -1.0309372 -2.5783916 1.599575 -2.1139951 -346.78413 0 924200 -346.78413 -346.78413 -0.0016230392 -0.10555492 -0.16672466 0.26741046 -346.78413 0 924300 -346.78413 -346.78413 -0.061065858 0.12963139 -0.00795052 -0.30487844 -346.78413 0 924400 -346.78413 -346.78413 -0.0039006924 -0.00020829361 -0.0041679319 -0.0073258516 -346.78413 0 924500 -346.78413 -346.78413 0.0013742083 0.0041421554 -0.0011698829 0.0011503525 -346.78413 0 924600 -346.78413 -346.78413 2.9347422e-08 7.7435322e-08 -8.5937451e-08 9.6544395e-08 -346.78413 0 924682 -346.78413 -346.78413 3.1330494e-09 2.296982e-10 4.7752186e-09 4.3942314e-09 -346.78413 0 Loop time of 31.1698 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.780527493 -346.784126843 -346.784126843 Force two-norm initial, final = 1.11481 9.20707e-12 Force max component initial, final = 1.0368 5.8605e-12 Final line search alpha, max atom move = 1 5.8605e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.35 | 28.35 | 28.35 | 0.0 | 90.95 Neigh | 1.1533 | 1.1533 | 1.1533 | 0.0 | 3.70 Comm | 0.42493 | 0.42493 | 0.42493 | 0.0 | 1.36 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.01 Other | | 1.239 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 924682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924682 -346.70153 -346.70153 149.25796 -188.33627 -16.480062 652.59023 -346.70153 0 924700 -346.70344 -346.70344 74.419709 -14.15127 88.36155 149.04885 -346.70344 0 924800 -346.70368 -346.70368 -1.5070488 -0.31496232 -2.3091942 -1.8969899 -346.70368 0 924900 -346.70368 -346.70368 -0.95803285 -1.4298865 0.15162179 -1.5958339 -346.70368 0 925000 -346.70368 -346.70368 0.47365018 -0.69307704 1.4485417 0.66548593 -346.70368 0 925100 -346.70368 -346.70368 -0.016803686 -0.010721187 -0.02110727 -0.0185826 -346.70368 0 925200 -346.70368 -346.70368 -0.0011644407 0.003606554 -0.0018195674 -0.0052803086 -346.70368 0 925300 -346.70368 -346.70368 0.0058828746 0.012715245 0.0053750183 -0.00044163913 -346.70368 0 925334 -346.70368 -346.70368 -0.004457656 -0.0035212698 -0.0060925306 -0.0037591675 -346.70368 0 Loop time of 21.7736 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.701533692 -346.703680646 -346.703680646 Force two-norm initial, final = 0.861299 1.02648e-05 Force max component initial, final = 0.800953 7.47878e-06 Final line search alpha, max atom move = 1 7.47878e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.862 | 19.862 | 19.862 | 0.0 | 91.22 Neigh | 0.64687 | 0.64687 | 0.64687 | 0.0 | 2.97 Comm | 0.21237 | 0.21237 | 0.21237 | 0.0 | 0.98 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 1.051 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 925334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925334 -346.64711 -346.64711 102.95811 -132.35776 -10.077783 451.30987 -346.64711 0 925400 -346.64813 -346.64813 -2.3837525 -4.7766136 -3.1201331 0.74548921 -346.64813 0 925500 -346.64815 -346.64815 -0.58170474 -0.35293031 -0.57416871 -0.81801519 -346.64815 0 925600 -346.64815 -346.64815 -0.12428042 0.55161698 -0.011615119 -0.91284311 -346.64815 0 925700 -346.64815 -346.64815 0.13326149 -0.10183275 -0.23119773 0.73281495 -346.64815 0 925800 -346.64815 -346.64815 0.0080294207 -0.0018297002 -0.016502159 0.042420122 -346.64815 0 925900 -346.64815 -346.64815 -0.018858707 -0.0095507807 0.0018044629 -0.048829803 -346.64815 0 925908 -346.64815 -346.64815 -0.012716933 0.01416873 -0.015265226 -0.037054302 -346.64815 0 Loop time of 19.0734 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.647111239 -346.648146535 -346.648146535 Force two-norm initial, final = 0.596348 7.35231e-05 Force max component initial, final = 0.554024 4.54864e-05 Final line search alpha, max atom move = 1 4.54864e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.37 | 17.37 | 17.37 | 0.0 | 91.07 Neigh | 0.60628 | 0.60628 | 0.60628 | 0.0 | 3.18 Comm | 0.43399 | 0.43399 | 0.43399 | 0.0 | 2.28 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.01 Other | | 0.6618 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 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 : 925908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925908 -346.61759 -346.61759 55.281367 -73.312587 -5.4565423 244.61323 -346.61759 0 926000 -346.61791 -346.61791 3.0417284 6.4252593 3.3229422 -0.62301622 -346.61791 0 926100 -346.61791 -346.61791 2.230124 3.0655836 1.2195526 2.4052357 -346.61791 0 926200 -346.61791 -346.61791 -0.64159168 0.73055455 -0.92556838 -1.7297612 -346.61791 0 926300 -346.61791 -346.61791 -0.15257524 -0.43098358 -0.093952338 0.067210211 -346.61791 0 926400 -346.61791 -346.61791 0.3605686 0.63981765 0.20446739 0.23742076 -346.61791 0 926500 -346.61791 -346.61791 0.11432948 0.18126731 0.040899618 0.12082151 -346.61791 0 926600 -346.61791 -346.61791 -0.0015111803 -0.00085691934 -0.00069230147 -0.0029843202 -346.61791 0 926700 -346.61791 -346.61791 -6.4665339e-08 -6.6520836e-08 -2.0526204e-08 -1.0694898e-07 -346.61791 0 926800 -346.61791 -346.61791 -6.602434e-08 -1.1096139e-07 -2.7004561e-08 -6.0107071e-08 -346.61791 0 926900 -346.61791 -346.61791 1.1473536e-08 -1.9687462e-08 5.1503633e-08 2.6044379e-09 -346.61791 0 927000 -346.61791 -346.61791 3.3274957e-09 -1.2227026e-09 6.0537473e-09 5.1514424e-09 -346.61791 0 927035 -346.61791 -346.61791 8.1379816e-10 8.7206707e-11 1.9704764e-10 2.1571401e-09 -346.61791 0 Loop time of 36.7005 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.617593327 -346.617911899 -346.617911899 Force two-norm initial, final = 0.32416 3.23214e-12 Force max component initial, final = 0.300327 2.64843e-12 Final line search alpha, max atom move = 1 2.64843e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.332 | 34.332 | 34.332 | 0.0 | 93.55 Neigh | 0.29039 | 0.29039 | 0.29039 | 0.0 | 0.79 Comm | 0.58453 | 0.58453 | 0.58453 | 0.0 | 1.59 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.06 Other | | 1.47 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 927035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927035 -346.61313 -346.61313 5.8811721 -14.776141 -2.8618893 35.281546 -346.61313 0 927100 -346.61315 -346.61315 -1.468015 -1.6004006 -1.5082042 -1.2954403 -346.61315 0 927200 -346.61315 -346.61315 1.7743968 2.578134 2.4757683 0.26928827 -346.61315 0 927300 -346.61315 -346.61315 0.78535956 0.72635801 0.74109447 0.88862621 -346.61315 0 927400 -346.61315 -346.61315 -0.071894866 0.069120975 -0.05594543 -0.22886014 -346.61315 0 927500 -346.61315 -346.61315 0.027487315 0.0048511633 0.0087982903 0.068812493 -346.61315 0 927600 -346.61315 -346.61315 -0.0033686408 -0.0084892832 -0.01073138 0.0091147407 -346.61315 0 927636 -346.61315 -346.61315 0.0085251586 0.015622393 0.01129251 -0.001339428 -346.61315 0 Loop time of 19.5625 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 = -346.613126893 -346.613151034 -346.613151034 Force two-norm initial, final = 0.0522416 2.99738e-05 Force max component initial, final = 0.0433208 1.91824e-05 Final line search alpha, max atom move = 1 1.91824e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.307 | 18.307 | 18.307 | 0.0 | 93.58 Neigh | 0.096753 | 0.096753 | 0.096753 | 0.0 | 0.49 Comm | 0.23559 | 0.23559 | 0.23559 | 0.0 | 1.20 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.01 Other | | 0.921 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 927636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927636 -346.63377 -346.63377 -36.430747 51.517995 3.4438715 -164.25411 -346.63377 0 927700 -346.63392 -346.63392 3.7304469 16.121294 -14.368255 9.4383021 -346.63392 0 927800 -346.63392 -346.63392 0.54020759 1.6905578 -0.32651342 0.25657842 -346.63392 0 927900 -346.63392 -346.63392 -1.3539528 -1.2927632 -1.6561889 -1.1129061 -346.63392 0 928000 -346.63392 -346.63392 -0.26963783 -0.35129717 -0.052935433 -0.40468088 -346.63392 0 928100 -346.63392 -346.63392 -0.16853682 -0.1741309 -0.34230521 0.010825657 -346.63392 0 928200 -346.63392 -346.63392 0.022321339 -0.07125268 -0.037988322 0.17620502 -346.63392 0 928300 -346.63392 -346.63392 0.0073291258 0.029882639 0.042317288 -0.05021255 -346.63392 0 928400 -346.63392 -346.63392 3.3798973e-05 -0.0011302381 0.00024297481 0.00098866026 -346.63392 0 928473 -346.63392 -346.63392 -4.9456833e-07 -6.1620464e-07 -5.0672309e-07 -3.6077725e-07 -346.63392 0 Loop time of 27.5894 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.633765017 -346.633920837 -346.633920837 Force two-norm initial, final = 0.218925 5.79258e-09 Force max component initial, final = 0.201683 1.37512e-09 Final line search alpha, max atom move = 1 1.37512e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.706 | 25.706 | 25.706 | 0.0 | 93.17 Neigh | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.36 Comm | 0.38587 | 0.38587 | 0.38587 | 0.0 | 1.40 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.08 Other | | 1.1 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 928473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928473 -346.67936 -346.67936 -81.915737 108.43154 9.4739307 -363.65268 -346.67936 0 928500 -346.68001 -346.68001 4.0945125 11.826282 -2.0363109 2.4935661 -346.68001 0 928600 -346.68006 -346.68006 2.8997791 4.2742941 2.6249833 1.80006 -346.68006 0 928700 -346.68006 -346.68006 -0.32276946 -0.33549284 0.096005342 -0.72882089 -346.68006 0 928800 -346.68006 -346.68006 0.039208746 -0.033496083 0.070999261 0.080123061 -346.68006 0 928895 -346.68006 -346.68006 0.057585472 0.0057615163 0.12550552 0.04148938 -346.68006 0 Loop time of 14.1091 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.679357904 -346.680061666 -346.680061666 Force two-norm initial, final = 0.481259 0.000164957 Force max component initial, final = 0.446495 0.000154083 Final line search alpha, max atom move = 1 0.000154083 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 89.66 Neigh | 0.47175 | 0.47175 | 0.47175 | 0.0 | 3.34 Comm | 0.31763 | 0.31763 | 0.31763 | 0.0 | 2.25 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.01 Other | | 0.6691 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 928895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928895 -346.74962 -346.74962 -125.75142 162.07077 14.265736 -553.59078 -346.74962 0 928900 -346.7507 -346.7507 -116.71622 -17.471052 -49.787113 -282.8905 -346.7507 0 929000 -346.75125 -346.75125 -10.259761 -15.779244 -3.1159913 -11.884048 -346.75125 0 929100 -346.75126 -346.75126 0.20229437 0.87095839 0.18378315 -0.44785842 -346.75126 0 929200 -346.75126 -346.75126 1.1967993 1.4649735 0.43204438 1.69338 -346.75126 0 929300 -346.75126 -346.75126 -0.052238593 -0.090630958 0.049902834 -0.11598765 -346.75126 0 929400 -346.75126 -346.75126 -0.030392966 -0.065820446 -0.028630079 0.0032716262 -346.75126 0 929500 -346.75126 -346.75126 0.0023128833 0.011705393 0.019611215 -0.024377959 -346.75126 0 929600 -346.75126 -346.75126 9.0848949e-08 -9.8210179e-07 1.9157402e-07 1.0630746e-06 -346.75126 0 929693 -346.75126 -346.75126 8.6032189e-09 1.0700908e-08 1.1277321e-08 3.8314276e-09 -346.75126 0 Loop time of 26.4171 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.749623116 -346.751259163 -346.751259163 Force two-norm initial, final = 0.731403 2.72942e-11 Force max component initial, final = 0.679623 1.38429e-11 Final line search alpha, max atom move = 1 1.38429e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.089 | 24.089 | 24.089 | 0.0 | 91.19 Neigh | 0.66036 | 0.66036 | 0.66036 | 0.0 | 2.50 Comm | 0.34743 | 0.34743 | 0.34743 | 0.0 | 1.32 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0017478 | 0.0017478 | 0.0017478 | 0.0 | 0.01 Other | | 1.318 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 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 : 929693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929693 -346.84399 -346.84399 -166.65649 209.73825 23.647311 -733.35502 -346.84399 0 929700 -346.84596 -346.84596 50.518848 61.757278 23.380027 66.419239 -346.84596 0 929800 -346.84689 -346.84689 -1.1097954 -11.335063 -9.7280341 17.733711 -346.84689 0 929900 -346.84689 -346.84689 -2.617948 -4.410135 -2.5429122 -0.90079688 -346.84689 0 930000 -346.84689 -346.84689 -0.84140689 -0.012367984 -1.1292533 -1.3825994 -346.84689 0 930100 -346.84689 -346.84689 -0.3185908 -0.3211152 0.052336013 -0.6869932 -346.84689 0 930200 -346.84689 -346.84689 -0.011990592 0.27501578 0.088154373 -0.39914193 -346.84689 0 930300 -346.84689 -346.84689 -0.027009305 -0.062250262 -0.054144973 0.035367322 -346.84689 0 930400 -346.84689 -346.84689 -0.00034916178 -0.00031305919 -0.00024866887 -0.00048575727 -346.84689 0 930421 -346.84689 -346.84689 0.0003787649 0.00041607817 0.00026815374 0.00045206279 -346.84689 0 Loop time of 24.2264 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.843988359 -346.846890856 -346.846890856 Force two-norm initial, final = 0.967332 1.39315e-06 Force max component initial, final = 0.900152 5.54909e-07 Final line search alpha, max atom move = 1 5.54909e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.085 | 22.085 | 22.085 | 0.0 | 91.16 Neigh | 0.70843 | 0.70843 | 0.70843 | 0.0 | 2.92 Comm | 0.42254 | 0.42254 | 0.42254 | 0.0 | 1.74 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.09 Modify | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.09 Other | | 0.9674 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 930421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930421 -346.96145 -346.96145 -204.90482 250.20875 32.368678 -897.29188 -346.96145 0 930500 -346.96576 -346.96576 -35.578264 -38.451445 -34.781663 -33.501682 -346.96576 0 930600 -346.96587 -346.96587 -2.9774484 4.3730266 1.3395789 -14.644951 -346.96587 0 930700 -346.96588 -346.96588 -0.26749581 2.2964293 1.3669099 -4.4658267 -346.96588 0 930800 -346.96588 -346.96588 -0.15729294 -0.32947665 0.23575545 -0.37815763 -346.96588 0 930900 -346.96588 -346.96588 0.73704093 1.913246 -0.047867048 0.3457438 -346.96588 0 931000 -346.96588 -346.96588 -0.069927958 0.0034448711 0.026778385 -0.24000713 -346.96588 0 931100 -346.96588 -346.96588 -0.0064724603 0.025222594 -0.039297656 -0.0053423189 -346.96588 0 931200 -346.96588 -346.96588 -0.00026494524 -0.00065656961 0.00017804084 -0.00031630695 -346.96588 0 931300 -346.96588 -346.96588 -2.2608845e-08 -2.9087608e-08 -2.5114247e-08 -1.3624679e-08 -346.96588 0 931400 -346.96588 -346.96588 -1.1072514e-08 -1.0259404e-08 -1.7264296e-08 -5.6938413e-09 -346.96588 0 931431 -346.96588 -346.96588 6.4626012e-09 1.2611798e-08 -5.0105972e-09 1.1786602e-08 -346.96588 0 Loop time of 35.4228 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.961452905 -346.965877268 -346.965877268 Force two-norm initial, final = 1.18174 2.26444e-11 Force max component initial, final = 1.10112 1.54702e-11 Final line search alpha, max atom move = 1 1.54702e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.876 | 30.876 | 30.876 | 0.0 | 87.17 Neigh | 2.5154 | 2.5154 | 2.5154 | 0.0 | 7.10 Comm | 0.71303 | 0.71303 | 0.71303 | 0.0 | 2.01 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0022426 | 0.0022426 | 0.0022426 | 0.0 | 0.01 Other | | 1.315 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 274 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931431 -347.10034 -347.10034 -238.08729 278.73381 45.797621 -1038.7933 -347.10034 0 931500 -347.10627 -347.10627 3.6894791 3.564039 1.499584 6.0048143 -347.10627 0 931600 -347.10641 -347.10641 -1.5532639 -0.9115454 0.8202806 -4.5685269 -347.10641 0 931700 -347.10641 -347.10641 0.14900153 -2.3335612 1.1997447 1.5808211 -347.10641 0 931800 -347.10642 -347.10642 -0.84887839 -0.73565227 -0.8589571 -0.9520258 -347.10642 0 931900 -347.10642 -347.10642 -0.38917731 -0.70351109 -0.19731936 -0.26670146 -347.10642 0 932000 -347.10642 -347.10642 -0.0073877526 -0.34663739 0.52275903 -0.1982849 -347.10642 0 932100 -347.10642 -347.10642 -0.029893554 0.087915735 -0.18011896 0.0025225653 -347.10642 0 932200 -347.10642 -347.10642 0.017303235 0.01954442 -0.072649629 0.10501491 -347.10642 0 932300 -347.10642 -347.10642 0.0018584388 -0.00060260612 0.0083486877 -0.0021707653 -347.10642 0 932400 -347.10642 -347.10642 0.0005302567 0.00098337353 -0.0007380496 0.0013454462 -347.10642 0 932413 -347.10642 -347.10642 1.4215567e-05 0.00041635626 -0.000614727 0.00024101744 -347.10642 0 Loop time of 32.8795 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.100339558 -347.106415378 -347.106415378 Force two-norm initial, final = 1.36542 1.00566e-06 Force max component initial, final = 1.2744 7.53957e-07 Final line search alpha, max atom move = 1 7.53957e-07 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.634 | 29.634 | 29.634 | 0.0 | 90.13 Neigh | 1.3174 | 1.3174 | 1.3174 | 0.0 | 4.01 Comm | 0.6045 | 0.6045 | 0.6045 | 0.0 | 1.84 Output | 0.016714 | 0.016714 | 0.016714 | 0.0 | 0.05 Modify | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.01 Other | | 1.304 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 932413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932413 -347.25799 -347.25799 -266.48936 291.25126 63.456474 -1154.1758 -347.25799 0 932500 -347.2656 -347.2656 -13.951925 -35.216558 37.934819 -44.574035 -347.2656 0 932600 -347.26568 -347.26568 -1.0782971 -0.65900034 -2.6944615 0.11857048 -347.26568 0 932700 -347.26568 -347.26568 0.27517525 1.7946288 0.05380418 -1.0229072 -347.26568 0 932800 -347.26568 -347.26568 0.16932097 -0.88084477 1.4064252 -0.017617557 -347.26568 0 932900 -347.26568 -347.26568 0.044330522 0.032531427 -0.0065515469 0.10701169 -347.26568 0 933000 -347.26568 -347.26568 -0.05617521 -0.03568098 -0.037248599 -0.095596051 -347.26568 0 933061 -347.26568 -347.26568 -0.015988019 -0.016684838 -0.040713226 0.0094340071 -347.26568 0 Loop time of 21.7868 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.257994717 -347.265679098 -347.265679098 Force two-norm initial, final = 1.51269 6.71837e-05 Force max component initial, final = 1.41549 4.99164e-05 Final line search alpha, max atom move = 1 4.99164e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.089 | 20.089 | 20.089 | 0.0 | 92.21 Neigh | 0.58024 | 0.58024 | 0.58024 | 0.0 | 2.66 Comm | 0.27093 | 0.27093 | 0.27093 | 0.0 | 1.24 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.8454 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 933061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933061 -347.43042 -347.43042 -285.63109 286.59597 88.706398 -1232.1956 -347.43042 0 933100 -347.43883 -347.43883 20.933834 61.15347 34.766972 -33.118941 -347.43883 0 933200 -347.43941 -347.43941 0.34065092 9.2228847 -1.0036694 -7.1972626 -347.43941 0 933300 -347.43943 -347.43943 -1.1206701 -2.1350802 -0.072266237 -1.1546639 -347.43943 0 933400 -347.43943 -347.43943 0.94699619 1.4897486 0.030913313 1.3203267 -347.43943 0 933500 -347.43943 -347.43943 0.51999604 0.65590385 0.44321785 0.46086642 -347.43943 0 933600 -347.43943 -347.43943 -0.35597069 -0.49862674 -0.81789002 0.24860469 -347.43943 0 933700 -347.43943 -347.43943 -0.087308034 -0.15700985 -0.043241699 -0.061672549 -347.43943 0 933800 -347.43943 -347.43943 0.013426795 0.020836079 0.019920354 -0.00047604818 -347.43943 0 933880 -347.43943 -347.43943 -0.025804263 -0.027411031 -0.024383005 -0.025618753 -347.43943 0 Loop time of 27.8054 on 1 procs for 819 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.430420272 -347.439430665 -347.439430665 Force two-norm initial, final = 1.61034 5.49921e-05 Force max component initial, final = 1.51063 3.35852e-05 Final line search alpha, max atom move = 1 3.35852e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.721 | 24.721 | 24.721 | 0.0 | 88.91 Neigh | 1.08 | 1.08 | 1.08 | 0.0 | 3.88 Comm | 0.59276 | 0.59276 | 0.59276 | 0.0 | 2.13 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 1.409 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933880 -347.61186 -347.61186 -295.69821 259.4073 119.81423 -1266.3162 -347.61186 0 933900 -347.62026 -347.62026 -182.83112 -386.07664 -222.24887 59.832169 -347.62026 0 934000 -347.62161 -347.62161 -29.531951 -27.475859 -37.176304 -23.943689 -347.62161 0 934100 -347.62165 -347.62165 0.5404223 -1.2959412 0.70754018 2.2096679 -347.62165 0 934200 -347.62166 -347.62166 -0.22160999 -2.0183586 0.22700911 1.1265195 -347.62166 0 934300 -347.62166 -347.62166 -0.025171695 -0.22297288 0.36180328 -0.21434549 -347.62166 0 934400 -347.62166 -347.62166 0.061241636 -0.28426932 -0.097920314 0.56591455 -347.62166 0 934500 -347.62166 -347.62166 0.17253399 0.24801055 0.14931944 0.12027198 -347.62166 0 934600 -347.62166 -347.62166 -0.0012886978 0.019117354 -0.0047511061 -0.018232341 -347.62166 0 934700 -347.62166 -347.62166 -0.0045666557 -0.036203826 -0.032396955 0.054900813 -347.62166 0 934800 -347.62166 -347.62166 0.011662405 0.018872085 0.016312471 -0.00019734047 -347.62166 0 934900 -347.62166 -347.62166 -0.001732649 -2.5378023e-05 -0.0039694925 -0.0012030766 -347.62166 0 935000 -347.62166 -347.62166 -7.1512075e-06 9.6611106e-05 -0.00010918689 -8.8778386e-06 -347.62166 0 935099 -347.62166 -347.62166 -5.5004695e-09 -1.8532017e-09 -6.2749939e-09 -8.3732129e-09 -347.62166 0 Loop time of 40.8279 on 1 procs for 1219 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.611864839 -347.621656292 -347.621656292 Force two-norm initial, final = 1.64953 2.58535e-11 Force max component initial, final = 1.55187 1.02632e-11 Final line search alpha, max atom move = 1 1.02632e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.433 | 37.433 | 37.433 | 0.0 | 91.69 Neigh | 1.057 | 1.057 | 1.057 | 0.0 | 2.59 Comm | 0.62938 | 0.62938 | 0.62938 | 0.0 | 1.54 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0027213 | 0.0027213 | 0.0027213 | 0.0 | 0.01 Other | | 1.705 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 134 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935099 -347.79463 -347.79463 -293.00892 206.85243 158.83887 -1244.7181 -347.79463 0 935100 -347.79521 -347.79521 170.46686 215.26233 185.65199 110.48626 -347.79521 0 935200 -347.80402 -347.80402 -23.059074 -0.62707534 -14.856126 -53.69402 -347.80402 0 935300 -347.80434 -347.80434 -0.38376153 -0.45043751 -0.2716149 -0.42923219 -347.80434 0 935400 -347.80436 -347.80436 -0.54060159 0.85703844 -3.4561901 0.97734693 -347.80436 0 935500 -347.80436 -347.80436 0.24637544 0.57136476 -0.11701218 0.28477373 -347.80436 0 935600 -347.80436 -347.80436 -0.66058315 -0.54078396 -1.4480183 0.0070528153 -347.80436 0 935700 -347.80436 -347.80436 -0.096040625 -0.095136841 -0.39225918 0.19927414 -347.80436 0 935800 -347.80436 -347.80436 0.098100435 0.14448042 0.17762425 -0.027803361 -347.80436 0 935900 -347.80436 -347.80436 0.047856704 0.043850654 0.046239386 0.053480073 -347.80436 0 936000 -347.80436 -347.80436 0.0048164595 0.0036861249 0.0053698112 0.0053934425 -347.80436 0 936100 -347.80436 -347.80436 -0.0017205603 -0.0014834277 -0.0023808548 -0.0012973985 -347.80436 0 936200 -347.80436 -347.80436 5.4607005e-07 -5.6049275e-06 9.1055651e-07 6.3325811e-06 -347.80436 0 936279 -347.80436 -347.80436 -6.86647e-08 -8.1163479e-08 -4.0221063e-08 -8.4609558e-08 -347.80436 0 Loop time of 40.0594 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.794625529 -347.80435936 -347.80435936 Force two-norm initial, final = 1.61724 1.53493e-10 Force max component initial, final = 1.52482 1.0367e-10 Final line search alpha, max atom move = 1 1.0367e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.07 | 36.07 | 36.07 | 0.0 | 90.04 Neigh | 1.7724 | 1.7724 | 1.7724 | 0.0 | 4.42 Comm | 0.69284 | 0.69284 | 0.69284 | 0.0 | 1.73 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.06 Other | | 1.5 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 178 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 : 936279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936279 -347.96894 -347.96894 -276.72569 127.85144 205.1227 -1163.1512 -347.96894 0 936300 -347.97602 -347.97602 71.990767 -134.8308 59.96865 290.83445 -347.97602 0 936400 -347.97743 -347.97743 0.89305203 16.018935 15.061235 -28.401015 -347.97743 0 936500 -347.97763 -347.97763 3.1609731 -0.43621686 0.80128009 9.1178561 -347.97763 0 936600 -347.97763 -347.97763 -4.4660961 -4.0784631 -4.5899557 -4.7298695 -347.97763 0 936700 -347.97763 -347.97763 -2.1288766 -2.438515 -3.9578889 0.0097739769 -347.97763 0 936800 -347.97763 -347.97763 0.12440428 0.53510749 -0.49691838 0.33502373 -347.97763 0 936900 -347.97763 -347.97763 0.28596783 0.13714366 0.41128856 0.30947127 -347.97763 0 937000 -347.97763 -347.97763 0.13301125 -0.088469058 0.26772296 0.21977983 -347.97763 0 937100 -347.97763 -347.97763 0.34694946 0.54231751 0.60810578 -0.1095749 -347.97763 0 937200 -347.97763 -347.97763 0.02129147 -0.056625365 -0.060115587 0.18061536 -347.97763 0 937300 -347.97763 -347.97763 0.080529039 0.00056353242 -0.015565841 0.25658943 -347.97763 0 937400 -347.97763 -347.97763 0.065406302 0.0073341612 -0.0021205717 0.19100532 -347.97763 0 937500 -347.97763 -347.97763 0.033758741 0.015778494 0.013170798 0.072326932 -347.97763 0 937600 -347.97763 -347.97763 0.086602412 -0.044089722 0.13257285 0.17132411 -347.97763 0 937700 -347.97763 -347.97763 0.0098250293 0.0050594261 0.0059029176 0.018512744 -347.97763 0 937787 -347.97763 -347.97763 0.00033771836 0.000449755 0.00049324427 7.0155799e-05 -347.97763 0 Loop time of 51.1519 on 1 procs for 1508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.968937229 -347.977634572 -347.977634572 Force two-norm initial, final = 1.51143 1.3651e-06 Force max component initial, final = 1.42439 6.03798e-07 Final line search alpha, max atom move = 1 6.03798e-07 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.92 | 45.92 | 45.92 | 0.0 | 89.77 Neigh | 2.1077 | 2.1077 | 2.1077 | 0.0 | 4.12 Comm | 1.0103 | 1.0103 | 1.0103 | 0.0 | 1.98 Output | 0.016938 | 0.016938 | 0.016938 | 0.0 | 0.03 Modify | 0.019474 | 0.019474 | 0.019474 | 0.0 | 0.04 Other | | 2.078 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 237 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937787 -348.12371 -348.12371 -241.88758 26.350624 258.08522 -1010.0986 -348.12371 0 937800 -348.12888 -348.12888 -34.835258 -202.57017 59.130951 38.933442 -348.12888 0 937900 -348.13033 -348.13033 -7.8012663 -40.062612 2.0689962 14.589817 -348.13033 0 938000 -348.13046 -348.13046 2.9486416 3.3147812 -2.8105555 8.3416991 -348.13046 0 938100 -348.13046 -348.13046 -1.3692007 0.31080112 0.39565245 -4.8140556 -348.13046 0 938200 -348.13046 -348.13046 -0.4431938 -0.445241 -1.1243268 0.23998644 -348.13046 0 938300 -348.13046 -348.13046 -0.45523196 0.46058842 -0.74473536 -1.0815489 -348.13046 0 938400 -348.13046 -348.13046 0.31321995 0.041832846 0.34481206 0.55301494 -348.13046 0 938500 -348.13046 -348.13046 -0.11359915 -0.09286068 -0.074680607 -0.17325615 -348.13046 0 938580 -348.13046 -348.13046 0.0072886156 0.0057325203 0.0038132881 0.012320038 -348.13046 0 Loop time of 27.2207 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.123712396 -348.130459048 -348.130459048 Force two-norm initial, final = 1.32678 1.85567e-05 Force max component initial, final = 1.23656 1.50854e-05 Final line search alpha, max atom move = 1 1.50854e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 89.04 Neigh | 1.4317 | 1.4317 | 1.4317 | 0.0 | 5.26 Comm | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.58 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.01 Other | | 1.121 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 938580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938580 -348.24802 -348.24802 -194.35499 -94.628139 312.17653 -800.61337 -348.24802 0 938600 -348.25164 -348.25164 -92.874537 -170.2959 -164.35396 56.026256 -348.25164 0 938700 -348.25234 -348.25234 3.8130831 6.0400037 2.8050096 2.594236 -348.25234 0 938800 -348.25235 -348.25235 -5.1744746 -4.0793548 -2.9769944 -8.4670745 -348.25235 0 938900 -348.25235 -348.25235 -1.1038258 -0.65031611 -1.6479692 -1.0131921 -348.25235 0 939000 -348.25236 -348.25236 -0.0014169856 -0.0098307602 -0.10781286 0.11339267 -348.25236 0 939100 -348.25236 -348.25236 0.0028072275 0.0032576162 0.023034189 -0.017870123 -348.25236 0 939200 -348.25236 -348.25236 0.00091192293 0.0051072499 0.0030073689 -0.00537885 -348.25236 0 939300 -348.25236 -348.25236 1.2343268e-05 -1.6607582e-05 2.8535244e-05 2.5102142e-05 -348.25236 0 939341 -348.25236 -348.25236 -0.00054195209 -0.00058585878 -0.00056509239 -0.00047490509 -348.25236 0 Loop time of 25.7281 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.248023567 -348.252355197 -348.252355197 Force two-norm initial, final = 1.09685 1.15662e-06 Force max component initial, final = 0.979844 7.16866e-07 Final line search alpha, max atom move = 1 7.16866e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.75 | 22.75 | 22.75 | 0.0 | 88.42 Neigh | 1.1738 | 1.1738 | 1.1738 | 0.0 | 4.56 Comm | 0.48755 | 0.48755 | 0.48755 | 0.0 | 1.90 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.01 Other | | 1.315 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 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 : 939341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939341 -348.33347 -348.33347 -131.62808 -218.76356 363.99408 -540.11476 -348.33347 0 939400 -348.33551 -348.33551 -2.5277392 9.0006724 -15.282425 -1.3014651 -348.33551 0 939500 -348.33556 -348.33556 9.226861 7.6535798 15.547282 4.4797211 -348.33556 0 939600 -348.33556 -348.33556 -0.88890242 0.30120861 -2.1240031 -0.84391278 -348.33556 0 939700 -348.33556 -348.33556 -0.12322905 -0.12303583 -0.21071839 -0.035932935 -348.33556 0 939800 -348.33556 -348.33556 -0.25014906 0.35487759 -0.46513414 -0.64019064 -348.33556 0 939900 -348.33556 -348.33556 -0.043772179 0.069688666 -0.0023759061 -0.1986293 -348.33556 0 940000 -348.33556 -348.33556 0.075385254 0.071112064 0.068346023 0.086697674 -348.33556 0 940100 -348.33556 -348.33556 0.0016702024 0.005533705 -0.0014851807 0.00096208283 -348.33556 0 940106 -348.33556 -348.33556 0.0017548645 0.0077571808 -0.0032876456 0.00079505826 -348.33556 0 Loop time of 25.5304 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.333467836 -348.335560722 -348.335560722 Force two-norm initial, final = 0.864003 1.4635e-05 Force max component initial, final = 0.660889 9.49161e-06 Final line search alpha, max atom move = 1 9.49161e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 90.61 Neigh | 0.84075 | 0.84075 | 0.84075 | 0.0 | 3.29 Comm | 0.45635 | 0.45635 | 0.45635 | 0.0 | 1.79 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 1.097 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 940106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940106 -348.37639 -348.37639 -65.395738 -333.10931 404.70205 -267.77996 -348.37639 0 940200 -348.37704 -348.37704 -0.48062717 -3.1858028 -3.8696059 5.6135272 -348.37704 0 940300 -348.37704 -348.37704 0.26421497 -0.93526047 0.73251097 0.9953944 -348.37704 0 940400 -348.37704 -348.37704 -0.41578015 -0.49068561 0.039088377 -0.79574322 -348.37704 0 940500 -348.37704 -348.37704 -0.0063762705 -0.013781027 0.013618418 -0.018966202 -348.37704 0 940600 -348.37704 -348.37704 -2.715559e-05 0.000320233 6.4028516e-05 -0.00046572829 -348.37704 0 940700 -348.37704 -348.37704 -9.3148832e-07 6.2851285e-05 -0.00094289299 0.00087724724 -348.37704 0 940800 -348.37704 -348.37704 -5.4735667e-05 -0.0001615924 -0.00032892823 0.00032631363 -348.37704 0 940900 -348.37704 -348.37704 1.2768714e-08 9.7671363e-11 2.5082533e-08 1.3125938e-08 -348.37704 0 940982 -348.37704 -348.37704 -2.3179781e-09 7.4239998e-10 1.421783e-09 -9.1181172e-09 -348.37704 0 Loop time of 28.8689 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.3763918 -348.377040103 -348.377040103 Force two-norm initial, final = 0.727374 1.93616e-11 Force max component initial, final = 0.495129 1.11562e-11 Final line search alpha, max atom move = 1 1.11562e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.512 | 26.512 | 26.512 | 0.0 | 91.84 Neigh | 0.50391 | 0.50391 | 0.50391 | 0.0 | 1.75 Comm | 0.33683 | 0.33683 | 0.33683 | 0.0 | 1.17 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.0019522 | 0.0019522 | 0.0019522 | 0.0 | 0.01 Other | | 1.513 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940982 -348.37909 -348.37909 -4.3613356 -430.60022 428.33646 -10.820242 -348.37909 0 941000 -348.37928 -348.37928 2.2471643 -1.0599186 3.5590375 4.2423741 -348.37928 0 941100 -348.37928 -348.37928 -0.41839156 -0.52379303 -0.46806091 -0.26332075 -348.37928 0 941200 -348.37928 -348.37928 0.29931124 0.28741057 0.38795346 0.2225697 -348.37928 0 941300 -348.37928 -348.37928 -0.047563798 -0.12010919 -0.053689423 0.031107214 -348.37928 0 941400 -348.37928 -348.37928 0.012392738 0.040108033 0.054463128 -0.057392946 -348.37928 0 941500 -348.37928 -348.37928 -0.031561519 -0.048650533 0.015212584 -0.061246607 -348.37928 0 941548 -348.37928 -348.37928 -0.0076488166 -0.022431982 0.0036468755 -0.0041613432 -348.37928 0 Loop time of 18.5121 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.379086862 -348.379284605 -348.379284605 Force two-norm initial, final = 0.743572 3.27447e-05 Force max component initial, final = 0.526778 2.74509e-05 Final line search alpha, max atom move = 1 2.74509e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.27 | 17.27 | 17.27 | 0.0 | 93.29 Neigh | 0.13629 | 0.13629 | 0.13629 | 0.0 | 0.74 Comm | 0.28183 | 0.28183 | 0.28183 | 0.0 | 1.52 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.8224 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941548 -348.34903 -348.34903 49.249212 -486.57381 432.65014 201.6713 -348.34903 0 941600 -348.34949 -348.34949 7.8851303 7.7648052 8.743065 7.1475208 -348.34949 0 941700 -348.3495 -348.3495 -0.42979421 0.39652727 -1.7748205 0.088910631 -348.3495 0 941800 -348.3495 -348.3495 -0.23725651 -0.69319917 -0.027453913 0.0088835471 -348.3495 0 941900 -348.3495 -348.3495 -0.0072970883 0.10039669 -0.087631191 -0.034656767 -348.3495 0 942000 -348.3495 -348.3495 0.023738933 0.013095767 0.023408438 0.034712595 -348.3495 0 942100 -348.3495 -348.3495 -0.00061080425 -0.00084762624 -0.00044735424 -0.00053743227 -348.3495 0 942200 -348.3495 -348.3495 2.5816742e-05 3.7517308e-05 2.7765452e-05 1.2167465e-05 -348.3495 0 942209 -348.3495 -348.3495 6.8005549e-05 0.00031493522 -0.00017531376 6.439519e-05 -348.3495 0 Loop time of 21.8838 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.349025809 -348.349498053 -348.349498053 Force two-norm initial, final = 0.837336 4.49587e-07 Force max component initial, final = 0.595251 3.85435e-07 Final line search alpha, max atom move = 1 3.85435e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.186 | 20.186 | 20.186 | 0.0 | 92.24 Neigh | 0.45192 | 0.45192 | 0.45192 | 0.0 | 2.07 Comm | 0.28102 | 0.28102 | 0.28102 | 0.0 | 1.28 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.9627 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 942209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942209 -348.29664 -348.29664 84.055244 -508.39354 413.45665 347.10262 -348.29664 0 942300 -348.29762 -348.29762 4.5705428 5.4213916 4.6173971 3.6728396 -348.29762 0 942400 -348.29762 -348.29762 -0.61101797 -0.4053621 -1.1316684 -0.29602341 -348.29762 0 942500 -348.29762 -348.29762 -0.6260388 0.036272009 -0.68119531 -1.2331931 -348.29762 0 942600 -348.29762 -348.29762 0.083682256 0.12826491 -0.20638434 0.32916619 -348.29762 0 942700 -348.29762 -348.29762 0.078744541 -0.17733944 0.16663971 0.24693336 -348.29762 0 942800 -348.29762 -348.29762 0.0018417255 0.0037404513 0.00066084987 0.0011238753 -348.29762 0 942900 -348.29762 -348.29762 0.00026493178 0.00025999691 1.7567221e-05 0.00051723122 -348.29762 0 943000 -348.29762 -348.29762 2.4061175e-07 4.6406595e-07 1.4520474e-07 1.1256456e-07 -348.29762 0 943100 -348.29762 -348.29762 3.1563672e-09 6.8436026e-09 -2.6769259e-10 2.8931917e-09 -348.29762 0 943155 -348.29762 -348.29762 -2.1969607e-09 -2.8451481e-09 -2.9446794e-09 -8.0105459e-10 -348.29762 0 Loop time of 30.8526 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.29664318 -348.297621484 -348.297621484 Force two-norm initial, final = 0.916296 5.41313e-12 Force max component initial, final = 0.621975 3.60183e-12 Final line search alpha, max atom move = 1 3.60183e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.389 | 28.389 | 28.389 | 0.0 | 92.02 Neigh | 0.42002 | 0.42002 | 0.42002 | 0.0 | 1.36 Comm | 0.60569 | 0.60569 | 0.60569 | 0.0 | 1.96 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022474 | 0.022474 | 0.022474 | 0.0 | 0.07 Other | | 1.415 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 943155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943155 -348.23286 -348.23286 107.65113 -485.13692 377.95612 430.13419 -348.23286 0 943200 -348.23416 -348.23416 37.735756 69.211898 39.162697 4.8326726 -348.23416 0 943300 -348.2342 -348.2342 0.026094047 -0.31007231 -1.0308879 1.4192423 -348.2342 0 943400 -348.2342 -348.2342 -0.11705634 -0.3569243 0.11702554 -0.11127024 -348.2342 0 943500 -348.2342 -348.2342 0.51360246 0.308271 0.83929414 0.39324225 -348.2342 0 943600 -348.2342 -348.2342 0.0062578765 -0.004273856 0.069237448 -0.046189962 -348.2342 0 943700 -348.2342 -348.2342 0.014685687 0.019004668 0.017968694 0.0070836991 -348.2342 0 943800 -348.2342 -348.2342 0.0043247352 0.0020989593 -0.0039942344 0.014869481 -348.2342 0 943900 -348.2342 -348.2342 -0.00019144374 0.0010607319 -0.0017552686 0.00012020541 -348.2342 0 944000 -348.2342 -348.2342 -1.5553273e-07 -1.3349423e-07 -6.6573927e-08 -2.6653003e-07 -348.2342 0 944100 -348.2342 -348.2342 8.2298255e-09 7.1679926e-09 2.3335544e-08 -5.8140599e-09 -348.2342 0 944152 -348.2342 -348.2342 6.560959e-10 9.767141e-10 -4.4709577e-10 1.4386694e-09 -348.2342 0 Loop time of 32.8232 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.232863009 -348.234198307 -348.234198307 Force two-norm initial, final = 0.931562 3.29231e-12 Force max component initial, final = 0.593571 1.76007e-12 Final line search alpha, max atom move = 1 1.76007e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.371 | 30.371 | 30.371 | 0.0 | 92.53 Neigh | 0.54236 | 0.54236 | 0.54236 | 0.0 | 1.65 Comm | 0.52004 | 0.52004 | 0.52004 | 0.0 | 1.58 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.01 Other | | 1.387 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 944152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944152 -348.1675 -348.1675 110.65568 -437.28744 325.11208 444.1424 -348.1675 0 944200 -348.16881 -348.16881 10.657079 20.759338 19.618179 -8.4062792 -348.16881 0 944300 -348.16885 -348.16885 0.020841215 0.10873033 -0.10937984 0.063173157 -348.16885 0 944400 -348.16885 -348.16885 0.47421613 1.277061 -0.66154362 0.80713097 -348.16885 0 944500 -348.16885 -348.16885 -0.11158257 -0.16689233 -0.05930643 -0.10854896 -348.16885 0 944600 -348.16885 -348.16885 0.05467491 0.0035366241 0.078822392 0.081665715 -348.16885 0 944700 -348.16885 -348.16885 -0.0013936577 -0.0015567516 -0.0039731753 0.0013489537 -348.16885 0 944800 -348.16885 -348.16885 0.00033083328 -0.0002411456 0.0015013163 -0.00026767088 -348.16885 0 944900 -348.16885 -348.16885 -2.6834142e-07 -8.6440217e-06 1.7296673e-06 6.1093301e-06 -348.16885 0 944931 -348.16885 -348.16885 4.449672e-10 4.8770571e-09 5.1899712e-09 -8.7321267e-09 -348.16885 0 Loop time of 25.9188 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.167498257 -348.168853714 -348.168853714 Force two-norm initial, final = 0.875269 2.94209e-11 Force max component initial, final = 0.543473 1.06841e-11 Final line search alpha, max atom move = 1 1.06841e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.082 | 24.082 | 24.082 | 0.0 | 92.91 Neigh | 0.55089 | 0.55089 | 0.55089 | 0.0 | 2.13 Comm | 0.28433 | 0.28433 | 0.28433 | 0.0 | 1.10 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0017688 | 0.0017688 | 0.0017688 | 0.0 | 0.01 Other | | 0.9998 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 944931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944931 -348.1084 -348.1084 101.25808 -362.90985 260.99982 405.68429 -348.1084 0 945000 -348.10948 -348.10948 2.3142601 1.5200637 2.1280524 3.2946641 -348.10948 0 945100 -348.1095 -348.1095 0.32315593 0.51348373 1.3197243 -0.86374024 -348.1095 0 945200 -348.1095 -348.1095 -0.068825965 0.23098971 0.046200853 -0.48366845 -348.1095 0 945300 -348.1095 -348.1095 -3.8653873e-05 -0.011570047 -0.0031459812 0.014600067 -348.1095 0 945400 -348.1095 -348.1095 0.010964106 0.029367949 0.010980544 -0.0074561759 -348.1095 0 945484 -348.1095 -348.1095 0.0039779496 -0.0011014224 -0.0056403008 0.018675572 -348.1095 0 Loop time of 18.6548 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.108401467 -348.109497477 -348.109497477 Force two-norm initial, final = 0.753207 2.95748e-05 Force max component initial, final = 0.496469 2.2853e-05 Final line search alpha, max atom move = 1 2.2853e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.866 | 16.866 | 16.866 | 0.0 | 90.41 Neigh | 0.59227 | 0.59227 | 0.59227 | 0.0 | 3.17 Comm | 0.31861 | 0.31861 | 0.31861 | 0.0 | 1.71 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.00 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.01 Other | | 0.8764 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 945484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945484 -348.06137 -348.06137 81.473993 -274.41121 193.48664 325.34654 -348.06137 0 945500 -348.06196 -348.06196 5.6322571 -13.818738 -15.744127 46.459637 -348.06196 0 945600 -348.06207 -348.06207 -2.3109567 2.0090246 -6.7560039 -2.1858907 -348.06207 0 945700 -348.06207 -348.06207 -0.30170865 0.80036808 -0.59888221 -1.1066118 -348.06207 0 945800 -348.06207 -348.06207 -0.17461313 0.33718673 -0.78162817 -0.079397961 -348.06207 0 945900 -348.06207 -348.06207 0.02734065 0.092326056 0.028491681 -0.038795789 -348.06207 0 946000 -348.06207 -348.06207 -0.0015400053 -0.0043330461 -0.0016942153 0.0014072455 -348.06207 0 946100 -348.06207 -348.06207 2.4946445e-05 -7.8383472e-05 1.4457105e-05 0.0001387657 -348.06207 0 946200 -348.06207 -348.06207 1.1313337e-07 -2.1704339e-06 4.3376969e-06 -1.8278629e-06 -348.06207 0 946300 -348.06207 -348.06207 4.5057507e-10 -1.2933469e-08 3.4541314e-08 -2.0256121e-08 -348.06207 0 946314 -348.06207 -348.06207 -1.1115712e-08 -1.0763608e-08 -1.7224316e-08 -5.3592117e-09 -348.06207 0 Loop time of 27.6946 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.061371127 -348.062069568 -348.062069568 Force two-norm initial, final = 0.584147 2.91166e-11 Force max component initial, final = 0.398195 2.10802e-11 Final line search alpha, max atom move = 1 2.10802e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.423 | 25.423 | 25.423 | 0.0 | 91.80 Neigh | 0.60829 | 0.60829 | 0.60829 | 0.0 | 2.20 Comm | 0.46041 | 0.46041 | 0.46041 | 0.0 | 1.66 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.08 Other | | 1.18 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 946314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946314 -348.03034 -348.03034 52.732388 -176.17104 121.72029 212.64791 -348.03034 0 946400 -348.03064 -348.03064 1.3671012 1.2008024 1.0134853 1.8870159 -348.03064 0 946500 -348.03064 -348.03064 0.14029468 1.1520069 0.26698117 -0.99810407 -348.03064 0 946600 -348.03064 -348.03064 0.092481943 0.66176533 -0.44332058 0.059001069 -348.03064 0 946700 -348.03064 -348.03064 -0.08658975 -0.083228889 -0.018486746 -0.15805361 -348.03064 0 946800 -348.03064 -348.03064 0.208262 0.22272621 0.50892775 -0.10686797 -348.03064 0 946900 -348.03064 -348.03064 0.0084329557 0.013282141 0.010236078 0.0017806478 -348.03064 0 947000 -348.03064 -348.03064 0.0026408258 0.0042759323 0.0050102382 -0.0013636931 -348.03064 0 947100 -348.03064 -348.03064 3.7325362e-06 3.9242292e-06 4.6701821e-06 2.6031973e-06 -348.03064 0 947126 -348.03064 -348.03064 4.2328741e-07 1.1691938e-06 7.6869531e-07 -6.6802684e-07 -348.03064 0 Loop time of 26.9213 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.030338728 -348.030643915 -348.030643915 Force two-norm initial, final = 0.377554 6.32787e-09 Force max component initial, final = 0.26028 1.49643e-09 Final line search alpha, max atom move = 1 1.49643e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 91.08 Neigh | 0.62542 | 0.62542 | 0.62542 | 0.0 | 2.32 Comm | 0.58754 | 0.58754 | 0.58754 | 0.0 | 2.18 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.01 Other | | 1.188 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 947126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947126 -348.0176 -348.0176 22.397423 -71.023358 49.324841 88.890787 -348.0176 0 947200 -348.01766 -348.01766 -1.3209374 0.73874991 -3.9168115 -0.78475063 -348.01766 0 947300 -348.01766 -348.01766 -0.34643745 -0.57723143 -0.53666175 0.074580831 -348.01766 0 947400 -348.01766 -348.01766 0.092825121 0.2710859 0.048776436 -0.041386971 -348.01766 0 947500 -348.01766 -348.01766 -0.10058484 -0.14169953 -0.089338248 -0.070716738 -348.01766 0 947600 -348.01766 -348.01766 0.027681043 0.040546655 0.037233828 0.0052626462 -348.01766 0 947700 -348.01766 -348.01766 0.00046843353 -0.0015968018 -0.00065714293 0.0036592453 -348.01766 0 947800 -348.01766 -348.01766 -0.0016682789 -0.00021375545 -0.00052225011 -0.0042688313 -348.01766 0 947900 -348.01766 -348.01766 1.1267562e-06 9.2043801e-06 2.2420488e-05 -2.82446e-05 -348.01766 0 947997 -348.01766 -348.01766 1.8933605e-08 1.8157483e-08 2.8901345e-08 9.7419865e-09 -348.01766 0 Loop time of 28.5658 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.017598468 -348.017658186 -348.017658186 Force two-norm initial, final = 0.155679 6.72555e-11 Force max component initial, final = 0.108808 3.5377e-11 Final line search alpha, max atom move = 1 3.5377e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.672 | 26.672 | 26.672 | 0.0 | 93.37 Neigh | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.85 Comm | 0.51534 | 0.51534 | 0.51534 | 0.0 | 1.80 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.08 Other | | 1.112 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 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 : 947997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947997 -348.0241 -348.0241 -10.588556 34.979965 -23.56677 -43.178864 -348.0241 0 948000 -348.0241 -348.0241 7.5550773 -8.8518355 49.523933 -18.006866 -348.0241 0 948100 -348.02412 -348.02412 1.4006923 -0.1163097 4.9499981 -0.63161141 -348.02412 0 948200 -348.02412 -348.02412 0.10049347 -1.0908607 -0.22889021 1.6212313 -348.02412 0 948300 -348.02412 -348.02412 0.18973402 0.43303759 -0.46194466 0.59810911 -348.02412 0 948400 -348.02412 -348.02412 0.41481342 0.39309296 0.80543388 0.045913409 -348.02412 0 948500 -348.02412 -348.02412 -0.028882508 0.021669476 -0.020249139 -0.08806786 -348.02412 0 948600 -348.02412 -348.02412 -0.0078864353 -0.023940685 -0.032109952 0.032391332 -348.02412 0 948700 -348.02412 -348.02412 -0.0020642247 -0.009584066 -0.0081827139 0.011574106 -348.02412 0 948800 -348.02412 -348.02412 -0.00029494832 0.00066502345 0.00019313725 -0.0017430057 -348.02412 0 948900 -348.02412 -348.02412 5.8657654e-05 8.6941135e-05 0.00011827078 -2.9238949e-05 -348.02412 0 949000 -348.02412 -348.02412 9.8040452e-05 -3.2366757e-05 -0.00011264439 0.00043913251 -348.02412 0 949100 -348.02412 -348.02412 1.4549342e-08 2.7990437e-06 2.5323007e-06 -5.2876963e-06 -348.02412 0 949173 -348.02412 -348.02412 3.2262075e-08 1.2841708e-08 6.2001528e-08 2.1942989e-08 -348.02412 0 Loop time of 38.1717 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.024096664 -348.024117307 -348.024117307 Force two-norm initial, final = 0.0766183 8.4813e-11 Force max component initial, final = 0.052855 7.58958e-11 Final line search alpha, max atom move = 1 7.58958e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.654 | 35.654 | 35.654 | 0.0 | 93.40 Neigh | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.31 Comm | 0.73603 | 0.73603 | 0.73603 | 0.0 | 1.93 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.04336 | 0.04336 | 0.04336 | 0.0 | 0.11 Other | | 1.62 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 949173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949173 -348.04935 -348.04935 -40.848549 138.91647 -94.587404 -166.87472 -348.04935 0 949200 -348.04952 -348.04952 -8.6848283 -17.878876 -10.619315 2.4437054 -348.04952 0 949300 -348.04955 -348.04955 -4.6594137 -10.001913 0.89147244 -4.8678003 -348.04955 0 949400 -348.04955 -348.04955 1.2294701 1.340334 0.76734911 1.5807273 -348.04955 0 949500 -348.04955 -348.04955 -0.50001642 -0.68338379 -0.29534275 -0.52132272 -348.04955 0 949600 -348.04955 -348.04955 -0.032713629 0.048138278 -0.10120703 -0.045072133 -348.04955 0 949700 -348.04955 -348.04955 0.0096733863 0.010556554 0.053311668 -0.034848064 -348.04955 0 949800 -348.04955 -348.04955 0.038969825 0.011136827 -0.0025102477 0.1082829 -348.04955 0 949900 -348.04955 -348.04955 -0.00047369491 0.0030792437 0.00071241222 -0.0052127406 -348.04955 0 949906 -348.04955 -348.04955 -0.0076230166 -0.0069037857 -0.0074481302 -0.0085171339 -348.04955 0 Loop time of 24.3014 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.049351975 -348.049548609 -348.049548609 Force two-norm initial, final = 0.296483 2.22482e-05 Force max component initial, final = 0.204268 1.0426e-05 Final line search alpha, max atom move = 1 1.0426e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.225 | 22.225 | 22.225 | 0.0 | 91.46 Neigh | 0.45666 | 0.45666 | 0.45666 | 0.0 | 1.88 Comm | 0.46241 | 0.46241 | 0.46241 | 0.0 | 1.90 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.09 Other | | 1.135 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949906 -348.09149 -348.09149 -71.733771 234.95656 -165.0012 -285.15668 -348.09149 0 950000 -348.09202 -348.09202 -6.01533 -2.5815012 -4.8570107 -10.607478 -348.09202 0 950100 -348.09203 -348.09203 -0.17457403 -0.083625082 -0.27125301 -0.16884399 -348.09203 0 950200 -348.09203 -348.09203 -0.057155019 0.0090214743 -0.080700184 -0.099786348 -348.09203 0 950300 -348.09203 -348.09203 -0.033999583 -0.036663442 -0.020934008 -0.044401299 -348.09203 0 950400 -348.09203 -348.09203 6.8012305e-05 0.0092374963 -0.013759112 0.0047256529 -348.09203 0 950487 -348.09203 -348.09203 -0.0024706289 -0.0081652245 -0.001248369 0.0020017068 -348.09203 0 Loop time of 19.4157 on 1 procs for 581 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 = -348.091486411 -348.092030155 -348.092030155 Force two-norm initial, final = 0.505719 1.05097e-05 Force max component initial, final = 0.349039 9.99218e-06 Final line search alpha, max atom move = 0.5 4.99609e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.414 | 17.414 | 17.414 | 0.0 | 89.69 Neigh | 0.72459 | 0.72459 | 0.72459 | 0.0 | 3.73 Comm | 0.2757 | 0.2757 | 0.2757 | 0.0 | 1.42 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.20 Other | | 0.9635 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 950487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950487 -348.14714 -348.14714 -93.572423 324.56123 -232.05364 -373.22486 -348.14714 0 950500 -348.14791 -348.14791 -0.86156831 29.595046 -22.201734 -9.9780171 -348.14791 0 950600 -348.14808 -348.14808 9.8328607 14.508762 15.379701 -0.38988062 -348.14808 0 950700 -348.14808 -348.14808 -2.1332826 -1.4884731 -3.2284635 -1.6829113 -348.14808 0 950800 -348.14808 -348.14808 -1.5577817 -1.4606217 -2.1254525 -1.0872708 -348.14808 0 950900 -348.14808 -348.14808 -0.02691078 0.1601123 -0.50850212 0.26765748 -348.14808 0 951000 -348.14808 -348.14808 0.14622333 0.15835014 0.10059983 0.17972003 -348.14808 0 951099 -348.14808 -348.14808 0.0097151166 0.0082521557 0.0060726636 0.01482053 -348.14808 0 Loop time of 20.866 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147137642 -348.148083927 -348.148083927 Force two-norm initial, final = 0.681922 2.81135e-05 Force max component initial, final = 0.456808 1.81409e-05 Final line search alpha, max atom move = 1 1.81409e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 90.27 Neigh | 0.79502 | 0.79502 | 0.79502 | 0.0 | 3.81 Comm | 0.39267 | 0.39267 | 0.39267 | 0.0 | 1.88 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.01 Other | | 0.841 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 951099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951099 -348.21116 -348.21116 -104.82987 399.81057 -291.92963 -422.37056 -348.21116 0 951100 -348.21132 -348.21132 95.555665 134.37233 17.495879 134.79878 -348.21132 0 951200 -348.2124 -348.2124 8.8743263 -3.1067268 7.3334874 22.396218 -348.2124 0 951300 -348.21241 -348.21241 2.8612631 1.0018176 3.250758 4.3312137 -348.21241 0 951400 -348.21241 -348.21241 0.93804891 0.82197056 1.5065009 0.4856753 -348.21241 0 951500 -348.21241 -348.21241 0.61125972 0.93376089 1.0241561 -0.12413786 -348.21241 0 951600 -348.21241 -348.21241 -0.27207926 -0.10471786 -0.19522149 -0.51629842 -348.21241 0 951700 -348.21241 -348.21241 0.019547823 -0.033614208 0.015432575 0.076825102 -348.21241 0 951779 -348.21241 -348.21241 0.0091566631 0.012824284 0.010636738 0.0040089673 -348.21241 0 Loop time of 23.7743 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 = -348.211155237 -348.212414683 -348.212414683 Force two-norm initial, final = 0.810903 2.62944e-05 Force max component initial, final = 0.516908 1.56887e-05 Final line search alpha, max atom move = 1 1.56887e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.922 | 20.922 | 20.922 | 0.0 | 88.00 Neigh | 1.6069 | 1.6069 | 1.6069 | 0.0 | 6.76 Comm | 0.41421 | 0.41421 | 0.41421 | 0.0 | 1.74 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014951 | 0.0014951 | 0.0014951 | 0.0 | 0.01 Other | | 0.8294 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 177 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 : 951779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951779 -348.27644 -348.27644 -106.75599 455.41703 -346.17798 -429.50703 -348.27644 0 951800 -348.27762 -348.27762 -8.708163 -49.383339 -33.152811 56.411661 -348.27762 0 951900 -348.27778 -348.27778 6.3144301 13.648506 2.9521501 2.3426346 -348.27778 0 952000 -348.27778 -348.27778 -2.5512878 -1.931892 -4.3269907 -1.3949807 -348.27778 0 952100 -348.27778 -348.27778 0.28644226 0.29485528 0.17601767 0.38845381 -348.27778 0 952200 -348.27778 -348.27778 0.15887872 0.17773697 0.27045459 0.028444608 -348.27778 0 952300 -348.27778 -348.27778 -0.087289474 -0.10556 -0.098340189 -0.057968234 -348.27778 0 952400 -348.27778 -348.27778 0.0042825044 0.044084655 0.031727432 -0.062964574 -348.27778 0 952500 -348.27778 -348.27778 0.0065439318 0.031355749 0.0075721504 -0.019296104 -348.27778 0 952600 -348.27778 -348.27778 -0.0020019672 -0.011724883 -0.00072715451 0.0064461361 -348.27778 0 952700 -348.27778 -348.27778 6.4327822e-05 4.3320049e-05 8.966383e-05 5.9999588e-05 -348.27778 0 952800 -348.27778 -348.27778 4.0196775e-07 1.8335729e-06 4.158782e-07 -1.0435479e-06 -348.27778 0 952824 -348.27778 -348.27778 -3.6637352e-06 -9.4605731e-06 -3.3253014e-06 1.7946688e-06 -348.27778 0 Loop time of 34.6892 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.276439922 -348.277782448 -348.277782448 Force two-norm initial, final = 0.888986 1.24845e-08 Force max component initial, final = 0.557289 1.15718e-08 Final line search alpha, max atom move = 1 1.15718e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.7 | 31.7 | 31.7 | 0.0 | 91.38 Neigh | 0.68893 | 0.68893 | 0.68893 | 0.0 | 1.99 Comm | 0.52035 | 0.52035 | 0.52035 | 0.0 | 1.50 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.01 Other | | 1.777 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 952824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952824 -348.33395 -348.33395 -90.724834 488.05715 -388.42818 -371.80347 -348.33395 0 952900 -348.33504 -348.33504 -0.33820976 -5.707941 14.369518 -9.6762059 -348.33504 0 953000 -348.33506 -348.33506 -2.3379245 -3.8921056 -2.4494653 -0.67220272 -348.33506 0 953100 -348.33506 -348.33506 0.19388964 0.12768987 -0.59582979 1.0498088 -348.33506 0 953200 -348.33506 -348.33506 -0.018989772 -0.0097036441 -0.038459947 -0.0088057236 -348.33506 0 953300 -348.33506 -348.33506 -0.00033613382 -0.0082531003 0.0070061944 0.00023850443 -348.33506 0 953400 -348.33506 -348.33506 -0.0016501303 -0.0016623841 -0.01088793 0.0075999233 -348.33506 0 953500 -348.33506 -348.33506 -0.0075592966 -0.011852367 -0.0046216308 -0.0062038918 -348.33506 0 953600 -348.33506 -348.33506 -4.8570261e-06 -1.6224004e-05 -4.498794e-07 2.1028048e-06 -348.33506 0 953615 -348.33506 -348.33506 1.6813107e-05 1.5581219e-05 1.8163133e-05 1.669497e-05 -348.33506 0 Loop time of 26.0774 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.333954991 -348.335060425 -348.335060425 Force two-norm initial, final = 0.898895 3.65386e-08 Force max component initial, final = 0.597165 2.22275e-08 Final line search alpha, max atom move = 1 2.22275e-08 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.865 | 23.865 | 23.865 | 0.0 | 91.51 Neigh | 0.52562 | 0.52562 | 0.52562 | 0.0 | 2.02 Comm | 0.45097 | 0.45097 | 0.45097 | 0.0 | 1.73 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.01 Other | | 1.234 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 953615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953615 -348.37323 -348.37323 -62.359794 485.51551 -418.37078 -254.22411 -348.37323 0 953700 -348.37385 -348.37385 -8.5743845 -20.398528 -20.55498 15.230355 -348.37385 0 953800 -348.37386 -348.37386 1.8426633 3.2374885 0.050205237 2.2402962 -348.37386 0 953900 -348.37386 -348.37386 1.1493756 1.2803607 1.042856 1.1249102 -348.37386 0 954000 -348.37386 -348.37386 -0.073546228 -0.12567264 -0.19814395 0.1031779 -348.37386 0 954100 -348.37386 -348.37386 0.072654724 0.20861183 0.049676026 -0.040323682 -348.37386 0 954200 -348.37386 -348.37386 0.007771465 0.0072861069 0.013701055 0.002327233 -348.37386 0 954300 -348.37386 -348.37386 7.4733904e-05 0.00010306988 9.0802753e-05 3.0329085e-05 -348.37386 0 954400 -348.37386 -348.37386 -2.3827686e-07 -1.6283819e-07 -3.0241993e-07 -2.4957247e-07 -348.37386 0 954442 -348.37386 -348.37386 -1.2900358e-07 -1.0594052e-07 -1.2126136e-07 -1.5980885e-07 -348.37386 0 Loop time of 27.4825 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.373228772 -348.373861601 -348.373861601 Force two-norm initial, final = 0.84878 2.78505e-10 Force max component initial, final = 0.593999 1.95529e-10 Final line search alpha, max atom move = 1 1.95529e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.905 | 24.905 | 24.905 | 0.0 | 90.62 Neigh | 0.86775 | 0.86775 | 0.86775 | 0.0 | 3.16 Comm | 0.5911 | 0.5911 | 0.5911 | 0.0 | 2.15 Output | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.08 Modify | 0.0017793 | 0.0017793 | 0.0017793 | 0.0 | 0.01 Other | | 1.096 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954442 -348.38354 -348.38354 -15.229908 450.05938 -429.87749 -65.871613 -348.38354 0 954500 -348.38377 -348.38377 0.39397591 -0.57705923 2.7737127 -1.0147258 -348.38377 0 954600 -348.38377 -348.38377 0.052329923 1.2245324 -0.66387945 -0.40366314 -348.38377 0 954700 -348.38377 -348.38377 -0.20015345 -1.8777847 0.86906023 0.40826414 -348.38377 0 954800 -348.38378 -348.38378 -0.18279001 -0.026427558 -0.36428427 -0.15765821 -348.38378 0 954900 -348.38378 -348.38378 0.05740313 0.072042657 0.062350544 0.037816189 -348.38378 0 955000 -348.38378 -348.38378 -0.01437697 0.042239297 -0.072159602 -0.013210604 -348.38378 0 955100 -348.38378 -348.38378 0.10691137 0.10254377 0.083240054 0.13495028 -348.38378 0 955200 -348.38378 -348.38378 0.00061798473 0.0044165114 0.0051964503 -0.0077590076 -348.38378 0 955300 -348.38378 -348.38378 -0.00385456 -0.0029470245 -0.005687596 -0.0029290596 -348.38378 0 955400 -348.38378 -348.38378 -0.00069865192 0.0037978019 -0.01660777 0.010714013 -348.38378 0 955438 -348.38378 -348.38378 -0.0010720451 0.001079507 -0.00070428361 -0.0035913585 -348.38378 0 Loop time of 32.3018 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.383541992 -348.38377505 -348.38377505 Force two-norm initial, final = 0.766367 4.69299e-06 Force max component initial, final = 0.550586 4.39361e-06 Final line search alpha, max atom move = 1 4.39361e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.049 | 30.049 | 30.049 | 0.0 | 93.02 Neigh | 0.23891 | 0.23891 | 0.23891 | 0.0 | 0.74 Comm | 0.59577 | 0.59577 | 0.59577 | 0.0 | 1.84 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0021515 | 0.0021515 | 0.0021515 | 0.0 | 0.01 Other | | 1.416 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 955438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955438 -348.35601 -348.35601 45.474898 377.8184 -421.40978 180.01608 -348.35601 0 955500 -348.35639 -348.35639 -20.153121 -32.04844 -19.978267 -8.4326572 -348.35639 0 955600 -348.35641 -348.35641 0.41920118 -0.64425093 1.1885539 0.71330056 -348.35641 0 955700 -348.35641 -348.35641 -0.35074184 0.23593629 -2.5697827 1.2816209 -348.35641 0 955800 -348.35641 -348.35641 -0.38440623 -0.39827561 -0.56575077 -0.18919232 -348.35641 0 955900 -348.35641 -348.35641 0.056357835 0.075339998 0.015827125 0.077906381 -348.35641 0 956000 -348.35641 -348.35641 -0.0017680363 -0.0022039955 -0.0047334184 0.001633305 -348.35641 0 956100 -348.35641 -348.35641 0.00058894629 0.00087224837 0.0005208095 0.000373781 -348.35641 0 956200 -348.35641 -348.35641 -1.3591835e-07 -5.8931439e-06 4.90715e-06 5.7823879e-07 -348.35641 0 956258 -348.35641 -348.35641 2.0359613e-09 1.9907771e-09 1.7999177e-09 2.3171891e-09 -348.35641 0 Loop time of 27.0192 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.356013621 -348.356406525 -348.356406525 Force two-norm initial, final = 0.730142 5.82255e-12 Force max component initial, final = 0.515529 2.8346e-12 Final line search alpha, max atom move = 1 2.8346e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.788 | 24.788 | 24.788 | 0.0 | 91.74 Neigh | 0.50524 | 0.50524 | 0.50524 | 0.0 | 1.87 Comm | 0.48716 | 0.48716 | 0.48716 | 0.0 | 1.80 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.01 Other | | 1.236 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 956258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956258 -348.28598 -348.28598 114.69296 271.92379 -393.94019 466.09529 -348.28598 0 956300 -348.28742 -348.28742 -3.6260026 -4.5805565 -7.442328 1.1448769 -348.28742 0 956400 -348.28751 -348.28751 0.77202226 0.06965798 0.93280895 1.3135999 -348.28751 0 956500 -348.28751 -348.28751 1.6536185 1.7206746 -0.34932586 3.5895067 -348.28751 0 956600 -348.28751 -348.28751 0.29554128 -0.22112469 0.77756546 0.33018308 -348.28751 0 956700 -348.28751 -348.28751 -0.022648217 -0.0093858485 -0.031037204 -0.027521598 -348.28751 0 956800 -348.28751 -348.28751 -0.0030859805 -0.0029400957 -0.0079646187 0.0016467728 -348.28751 0 956900 -348.28751 -348.28751 -6.3067371e-05 0.0064524902 3.1888459e-05 -0.0066735808 -348.28751 0 956971 -348.28751 -348.28751 -0.00017792789 0.0028932781 -0.0013359246 -0.0020911371 -348.28751 0 Loop time of 23.6397 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.285977691 -348.287508072 -348.287508072 Force two-norm initial, final = 0.835492 6.67004e-06 Force max component initial, final = 0.570221 3.53946e-06 Final line search alpha, max atom move = 1 3.53946e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.327 | 21.327 | 21.327 | 0.0 | 90.22 Neigh | 0.72678 | 0.72678 | 0.72678 | 0.0 | 3.07 Comm | 0.47157 | 0.47157 | 0.47157 | 0.0 | 1.99 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.01 Other | | 1.113 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956971 -348.17455 -348.17455 184.89713 149.48266 -350.77273 755.98145 -348.17455 0 957000 -348.17795 -348.17795 0.97866598 -12.379423 19.336684 -4.0212625 -348.17795 0 957100 -348.17821 -348.17821 -0.26118894 -0.73711965 1.0086427 -1.0550899 -348.17821 0 957200 -348.17821 -348.17821 -0.40108923 0.23768492 -1.3983958 -0.042556856 -348.17821 0 957300 -348.17821 -348.17821 0.39685131 0.54016947 0.66903821 -0.018653746 -348.17821 0 957400 -348.17821 -348.17821 0.35336062 -0.048274304 1.0999227 0.0084334796 -348.17821 0 957500 -348.17821 -348.17821 0.054515299 0.066422948 0.094039576 0.0030833739 -348.17821 0 957574 -348.17821 -348.17821 0.0087236095 0.00084005893 -0.00045630541 0.025787075 -348.17821 0 Loop time of 20.2633 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.174545359 -348.178213729 -348.178213729 Force two-norm initial, final = 1.07225 3.18081e-05 Force max component initial, final = 0.924971 3.15463e-05 Final line search alpha, max atom move = 1 3.15463e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.261 | 18.261 | 18.261 | 0.0 | 90.12 Neigh | 0.73766 | 0.73766 | 0.73766 | 0.0 | 3.64 Comm | 0.47 | 0.47 | 0.47 | 0.0 | 2.32 Output | 0.016641 | 0.016641 | 0.016641 | 0.0 | 0.08 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.7767 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 957574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957574 -348.02857 -348.02857 245.53075 18.979302 -298.0668 1015.6798 -348.02857 0 957600 -348.0344 -348.0344 -30.351532 97.649506 -181.24196 -7.462143 -348.0344 0 957700 -348.03485 -348.03485 -1.7158237 -4.7781827 -4.3296214 3.9603332 -348.03485 0 957800 -348.03485 -348.03485 -0.61906699 -2.0618196 -0.016164502 0.22078316 -348.03485 0 957900 -348.03485 -348.03485 -0.10009468 -0.79689459 -0.76988063 1.2664912 -348.03485 0 958000 -348.03485 -348.03485 0.60530435 0.54927033 1.1066452 0.15999754 -348.03485 0 958100 -348.03485 -348.03485 -0.1849655 -0.20123126 0.11245418 -0.46611942 -348.03485 0 958200 -348.03485 -348.03485 -0.028374943 -0.01613673 -0.12120426 0.052216158 -348.03485 0 958271 -348.03485 -348.03485 -0.081648692 -0.088580392 -0.14020954 -0.016156147 -348.03485 0 Loop time of 23.6354 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.028566312 -348.034854924 -348.034854924 Force two-norm initial, final = 1.34676 0.000205466 Force max component initial, final = 1.24295 0.000171651 Final line search alpha, max atom move = 1 0.000171651 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.385 | 21.385 | 21.385 | 0.0 | 90.48 Neigh | 0.85542 | 0.85542 | 0.85542 | 0.0 | 3.62 Comm | 0.39688 | 0.39688 | 0.39688 | 0.0 | 1.68 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.01 Other | | 0.9966 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 958271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958271 -347.85857 -347.85857 291.41931 -101.82221 -243.20934 1219.2895 -347.85857 0 958300 -347.8665 -347.8665 101.99478 -70.592329 182.51842 194.05825 -347.8665 0 958400 -347.86723 -347.86723 -31.332375 -15.9226 -25.713981 -52.360545 -347.86723 0 958500 -347.86725 -347.86725 1.0672606 2.7716583 -1.3714809 1.8016045 -347.86725 0 958600 -347.86725 -347.86725 1.3896559 3.4310844 2.8254331 -2.0875498 -347.86725 0 958700 -347.86725 -347.86725 0.10860892 0.38436836 0.07071752 -0.12925912 -347.86725 0 958800 -347.86725 -347.86725 0.63669194 1.048847 0.61493775 0.24629104 -347.86725 0 958900 -347.86725 -347.86725 0.019744125 0.13514511 -0.23547199 0.15955926 -347.86725 0 959000 -347.86725 -347.86725 -0.017576592 -0.020373791 0.010594242 -0.042950227 -347.86725 0 959100 -347.86725 -347.86725 -0.047865097 0.00070702345 0.014360601 -0.15866292 -347.86725 0 959200 -347.86725 -347.86725 0.011281823 0.010915776 0.011389248 0.011540446 -347.86725 0 959300 -347.86725 -347.86725 -0.0058266751 -0.013458658 -0.0074055615 0.0033841942 -347.86725 0 959304 -347.86725 -347.86725 -0.0061828411 -0.0061450267 -0.00030870567 -0.012094791 -347.86725 0 Loop time of 35.2912 on 1 procs for 1033 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 = -347.858569273 -347.867251214 -347.867251214 Force two-norm initial, final = 1.58801 1.83613e-05 Force max component initial, final = 1.49251 1.48016e-05 Final line search alpha, max atom move = 1 1.48016e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.966 | 31.966 | 31.966 | 0.0 | 90.58 Neigh | 1.3256 | 1.3256 | 1.3256 | 0.0 | 3.76 Comm | 0.59953 | 0.59953 | 0.59953 | 0.0 | 1.70 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.06 Other | | 1.377 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 959304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959304 -347.67624 -347.67624 319.81262 -198.93333 -191.16912 1349.5403 -347.67624 0 959400 -347.68644 -347.68644 -32.189547 0.89597956 -46.197768 -51.266851 -347.68644 0 959500 -347.68646 -347.68646 1.1710074 -1.3409279 -0.41697861 5.2709288 -347.68646 0 959600 -347.68646 -347.68646 1.3244933 1.1163472 0.61209144 2.2450411 -347.68646 0 959700 -347.68646 -347.68646 0.076794404 0.11682761 0.077037302 0.036518298 -347.68646 0 959800 -347.68646 -347.68646 -0.071169267 -0.060429239 -0.075936304 -0.077142256 -347.68646 0 959900 -347.68646 -347.68646 0.0037644097 -0.028075752 0.027136357 0.012232625 -347.68646 0 960000 -347.68646 -347.68646 0.0017995272 0.018772327 -9.570901e-05 -0.013278036 -347.68646 0 960019 -347.68646 -347.68646 -0.016033816 -0.022764717 -0.0284465 0.0031097687 -347.68646 0 Loop time of 23.9684 on 1 procs for 715 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 = -347.676238492 -347.686460457 -347.686460457 Force two-norm initial, final = 1.75248 4.50625e-05 Force max component initial, final = 1.65244 3.48439e-05 Final line search alpha, max atom move = 1 3.48439e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.863 | 21.863 | 21.863 | 0.0 | 91.22 Neigh | 0.76841 | 0.76841 | 0.76841 | 0.0 | 3.21 Comm | 0.47653 | 0.47653 | 0.47653 | 0.0 | 1.99 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.8586 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 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 = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960019 -347.49225 -347.49225 328.6634 -267.49649 -145.82428 1399.311 -347.49225 0 960100 -347.50284 -347.50284 6.096243 -2.4836538 11.472326 9.3000571 -347.50284 0 960200 -347.50291 -347.50291 -0.8093135 0.14649395 -3.6779757 1.1035412 -347.50291 0 960300 -347.50291 -347.50291 -1.749857 -1.1933151 -2.6676281 -1.3886279 -347.50291 0 960400 -347.50291 -347.50291 0.032135679 0.39749494 -0.33339845 0.032310542 -347.50291 0 960500 -347.50291 -347.50291 0.32099129 0.63743773 0.4681718 -0.14263565 -347.50291 0 960600 -347.50291 -347.50291 -0.071613975 -0.08149664 -0.073947935 -0.059397348 -347.50291 0 960633 -347.50291 -347.50291 -0.011567392 0.013211047 0.021908758 -0.069821982 -347.50291 0 Loop time of 20.6993 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.492252081 -347.502908419 -347.502908419 Force two-norm initial, final = 1.82067 9.40058e-05 Force max component initial, final = 1.71398 8.55075e-05 Final line search alpha, max atom move = 1 8.55075e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 89.93 Neigh | 0.66671 | 0.66671 | 0.66671 | 0.0 | 3.22 Comm | 0.37083 | 0.37083 | 0.37083 | 0.0 | 1.79 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.01 Other | | 1.045 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 960633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960633 -347.31525 -347.31525 319.73866 -310.08379 -107.80983 1377.1096 -347.31525 0 960700 -347.32517 -347.32517 17.148869 16.690921 14.81517 19.940516 -347.32517 0 960800 -347.32532 -347.32532 -1.0319016 -1.7496499 -1.2419794 -0.10407548 -347.32532 0 960900 -347.32532 -347.32532 0.87418139 2.4457151 1.4256986 -1.2488695 -347.32532 0 961000 -347.32532 -347.32532 -0.014965706 -0.01724994 -0.1386263 0.11097912 -347.32532 0 961100 -347.32532 -347.32532 0.050997251 -0.014753946 -0.0039129789 0.17165868 -347.32532 0 961200 -347.32532 -347.32532 0.03343642 -0.00029474787 0.043763486 0.056840523 -347.32532 0 961300 -347.32532 -347.32532 -0.0015882679 -2.1521348e-05 -0.017228784 0.012485501 -347.32532 0 961400 -347.32532 -347.32532 -0.0029084233 -0.0089550738 0.0016605877 -0.0014307838 -347.32532 0 961418 -347.32532 -347.32532 -6.8958349e-07 -6.6573696e-06 8.1386994e-06 -3.5500802e-06 -347.32532 0 Loop time of 26.5599 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.315253913 -347.325320823 -347.325320823 Force two-norm initial, final = 1.79854 2.99357e-08 Force max component initial, final = 1.68742 9.97589e-09 Final line search alpha, max atom move = 1 9.97589e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.929 | 23.929 | 23.929 | 0.0 | 90.09 Neigh | 1.1614 | 1.1614 | 1.1614 | 0.0 | 4.37 Comm | 0.4487 | 0.4487 | 0.4487 | 0.0 | 1.69 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.001693 | 0.001693 | 0.001693 | 0.0 | 0.01 Other | | 1.019 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961418 -347.30383 -347.30383 35.935324 1.2717715 -52.425842 158.96004 -347.30383 0 961500 -347.30397 -347.30397 1.2179612 1.8389633 0.53931932 1.2756009 -347.30397 0 961600 -347.30397 -347.30397 -0.2087242 -0.40475873 0.97607819 -1.197492 -347.30397 0 961700 -347.30397 -347.30397 -0.023512139 -0.39004218 -0.12645929 0.44596505 -347.30397 0 961800 -347.30397 -347.30397 -0.0081596468 -0.016894428 -0.02171254 0.014128028 -347.30397 0 961900 -347.30397 -347.30397 0.0026576405 0.015623292 -0.0045374775 -0.0031128935 -347.30397 0 962000 -347.30397 -347.30397 -0.0024907757 0.0009446698 0.00095906709 -0.0093760641 -347.30397 0 962100 -347.30397 -347.30397 0.00080429003 0.0015120111 -0.00025029217 0.0011511512 -347.30397 0 962200 -347.30397 -347.30397 -4.3852629e-09 4.0931156e-09 -2.5317193e-08 8.0682888e-09 -347.30397 0 962272 -347.30397 -347.30397 1.2807603e-08 1.2946369e-08 1.9395249e-08 6.0811915e-09 -347.30397 0 Loop time of 27.5623 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.303828694 -347.30397033 -347.30397033 Force two-norm initial, final = 0.212403 3.93591e-11 Force max component initial, final = 0.194854 2.37764e-11 Final line search alpha, max atom move = 1 2.37764e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.658 | 25.658 | 25.658 | 0.0 | 93.09 Neigh | 0.30609 | 0.30609 | 0.30609 | 0.0 | 1.11 Comm | 0.39684 | 0.39684 | 0.39684 | 0.0 | 1.44 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.06 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.01 Other | | 1.183 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 962272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962272 -347.1285 -347.1285 302.44661 -319.76235 -87.099187 1314.2014 -347.1285 0 962300 -347.13681 -347.13681 -6.2138271 -6.5982572 6.6860042 -18.729228 -347.13681 0 962400 -347.13741 -347.13741 5.0530184 3.8324957 1.8507382 9.4758213 -347.13741 0 962500 -347.13744 -347.13744 0.59450436 -0.24084189 0.87617309 1.1481819 -347.13744 0 962600 -347.13744 -347.13744 -0.70810973 -1.2238674 -0.76327658 -0.13718523 -347.13744 0 962700 -347.13744 -347.13744 0.13307276 0.33397601 0.18606 -0.12081773 -347.13744 0 962800 -347.13744 -347.13744 0.011916563 0.0018193945 0.0062818696 0.027648423 -347.13744 0 962900 -347.13744 -347.13744 -0.0070083345 -0.0014350084 0.0017988594 -0.021388854 -347.13744 0 962916 -347.13744 -347.13744 0.010669718 0.015910707 0.016815095 -0.00071664738 -347.13744 0 Loop time of 21.7773 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.128497351 -347.137444164 -347.137444164 Force two-norm initial, final = 1.7207 2.89017e-05 Force max component initial, final = 1.61103 2.06192e-05 Final line search alpha, max atom move = 1 2.06192e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 89.14 Neigh | 1.1404 | 1.1404 | 1.1404 | 0.0 | 5.24 Comm | 0.31737 | 0.31737 | 0.31737 | 0.0 | 1.46 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.01 Other | | 0.9065 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 103 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962916 -346.98172 -346.98172 271.42291 -308.78186 -62.748426 1185.799 -346.98172 0 963000 -346.98881 -346.98881 5.3940158 9.3875761 17.857059 -11.062588 -346.98881 0 963100 -346.9889 -346.9889 1.2489028 1.9887467 1.5300008 0.22796083 -346.9889 0 963200 -346.9889 -346.9889 -0.10925951 0.81518672 0.69122447 -1.8341897 -346.9889 0 963300 -346.9889 -346.9889 -0.014390753 -0.10743706 0.058573591 0.0056912126 -346.9889 0 963400 -346.9889 -346.9889 -0.13237603 0.12787915 -0.1929119 -0.33209534 -346.9889 0 963500 -346.9889 -346.9889 -0.0032029982 -0.0020550929 -0.0024614494 -0.0050924523 -346.9889 0 963526 -346.9889 -346.9889 0.0037301503 0.015241935 0.010510144 -0.014561628 -346.9889 0 Loop time of 20.6 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.981720521 -346.988900443 -346.988900443 Force two-norm initial, final = 1.55687 2.96376e-05 Force max component initial, final = 1.45417 1.87011e-05 Final line search alpha, max atom move = 1 1.87011e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.398 | 18.398 | 18.398 | 0.0 | 89.31 Neigh | 1.0592 | 1.0592 | 1.0592 | 0.0 | 5.14 Comm | 0.3874 | 0.3874 | 0.3874 | 0.0 | 1.88 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.01 Other | | 0.7544 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 963526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963526 -346.85611 -346.85611 234.07316 -280.00658 -44.890284 1027.1164 -346.85611 0 963600 -346.86125 -346.86125 -31.560764 -81.517546 -51.364802 38.200057 -346.86125 0 963700 -346.86143 -346.86143 -0.7938817 -0.042000864 -4.8088462 2.4692019 -346.86143 0 963800 -346.86143 -346.86143 -0.89805761 -2.8242883 0.44357907 -0.31346356 -346.86143 0 963900 -346.86143 -346.86143 0.0010703203 0.039880306 -0.19824813 0.16157878 -346.86143 0 963957 -346.86143 -346.86143 0.0029652948 0.0057187652 0.013505777 -0.010328658 -346.86143 0 Loop time of 15.5241 on 1 procs for 431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.856107523 -346.861434787 -346.861434787 Force two-norm initial, final = 1.35143 2.81251e-05 Force max component initial, final = 1.26 1.6572e-05 Final line search alpha, max atom move = 1 1.6572e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 84.06 Neigh | 1.4041 | 1.4041 | 1.4041 | 0.0 | 9.04 Comm | 0.33367 | 0.33367 | 0.33367 | 0.0 | 2.15 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.00 Modify | 0.021321 | 0.021321 | 0.021321 | 0.0 | 0.14 Other | | 0.7145 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 963957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963957 -346.75343 -346.75343 192.63992 -237.55875 -30.737681 846.2162 -346.75343 0 964000 -346.75688 -346.75688 27.24921 36.330647 103.58889 -58.171905 -346.75688 0 964100 -346.75703 -346.75703 -4.0225673 -7.6807792 2.062139 -6.4490618 -346.75703 0 964200 -346.75703 -346.75703 -0.97011282 -0.18799713 -1.7581774 -0.96416395 -346.75703 0 964300 -346.75703 -346.75703 0.40039412 0.077370546 0.45627435 0.66753745 -346.75703 0 964400 -346.75703 -346.75703 0.034851165 0.030597594 0.059309929 0.014645973 -346.75703 0 964405 -346.75703 -346.75703 -0.03948126 -0.0900271 -0.019111392 -0.0093052864 -346.75703 0 Loop time of 15.3704 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.753430899 -346.757028918 -346.757028918 Force two-norm initial, final = 1.11508 0.000124811 Force max component initial, final = 1.0384 0.000110514 Final line search alpha, max atom move = 1 0.000110514 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.598 | 13.598 | 13.598 | 0.0 | 88.47 Neigh | 0.80776 | 0.80776 | 0.80776 | 0.0 | 5.26 Comm | 0.28753 | 0.28753 | 0.28753 | 0.0 | 1.87 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.6754 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 964405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964405 -346.67479 -346.67479 147.57978 -187.0144 -21.548671 651.30242 -346.67479 0 964500 -346.67692 -346.67692 2.0978681 -0.50012106 -3.120112 9.9138374 -346.67692 0 964600 -346.67693 -346.67693 1.0697566 2.5336816 0.60643391 0.069154345 -346.67693 0 964700 -346.67693 -346.67693 0.076068538 0.080748523 0.097723549 0.04973354 -346.67693 0 964800 -346.67693 -346.67693 0.022112521 0.021118559 0.017953455 0.027265549 -346.67693 0 964900 -346.67693 -346.67693 -0.010906034 -0.027859658 -0.020807319 0.015948877 -346.67693 0 964913 -346.67693 -346.67693 -0.0036039208 -0.005971203 -0.0053679379 0.00052737862 -346.67693 0 Loop time of 16.9444 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.674793595 -346.676926102 -346.676926102 Force two-norm initial, final = 0.859426 1.51721e-05 Force max component initial, final = 0.799426 7.33129e-06 Final line search alpha, max atom move = 1 7.33129e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.044 | 15.044 | 15.044 | 0.0 | 88.78 Neigh | 0.74376 | 0.74376 | 0.74376 | 0.0 | 4.39 Comm | 0.22517 | 0.22517 | 0.22517 | 0.0 | 1.33 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.93 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964913 -346.62082 -346.62082 102.84668 -129.11541 -11.942134 449.59757 -346.62082 0 965000 -346.62183 -346.62183 0.38830475 3.9359137 -3.0812849 0.31028547 -346.62183 0 965100 -346.62184 -346.62184 1.0562952 1.4103153 1.1912708 0.56729956 -346.62184 0 965200 -346.62184 -346.62184 -0.12704702 0.20162193 -0.2279673 -0.3547957 -346.62184 0 965300 -346.62184 -346.62184 -0.13596123 -0.35712192 -0.79772521 0.74696345 -346.62184 0 965400 -346.62184 -346.62184 -0.0088507989 -0.0048489407 -0.0062728065 -0.015430649 -346.62184 0 965500 -346.62184 -346.62184 -0.0033781647 -0.0029217092 -0.0060692859 -0.0011434989 -346.62184 0 965596 -346.62184 -346.62184 2.7496009e-05 2.5624164e-05 1.4281871e-05 4.2581993e-05 -346.62184 0 Loop time of 22.7908 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.620818299 -346.621840327 -346.621840327 Force two-norm initial, final = 0.593152 8.728e-08 Force max component initial, final = 0.551959 5.22756e-08 Final line search alpha, max atom move = 1 5.22756e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.778 | 20.778 | 20.778 | 0.0 | 91.17 Neigh | 0.67167 | 0.67167 | 0.67167 | 0.0 | 2.95 Comm | 0.37126 | 0.37126 | 0.37126 | 0.0 | 1.63 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.9679 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 965596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965596 -346.59183 -346.59183 53.905305 -71.970816 -6.1868033 239.87353 -346.59183 0 965600 -346.59203 -346.59203 -41.846393 32.963227 -73.114342 -85.388063 -346.59203 0 965700 -346.59213 -346.59213 -1.4106554 -2.3429741 -0.85328522 -1.035707 -346.59213 0 965800 -346.59213 -346.59213 -0.1682782 0.71666007 0.15040675 -1.3719014 -346.59213 0 965900 -346.59213 -346.59213 -0.77325511 -0.84167325 -0.9043146 -0.57377749 -346.59213 0 966000 -346.59213 -346.59213 -0.0657244 -0.091328486 -0.12767785 0.021833132 -346.59213 0 966100 -346.59213 -346.59213 0.00010333827 0.00096855499 -0.00015625578 -0.00050228439 -346.59213 0 966200 -346.59213 -346.59213 -2.8905873e-05 -1.3888698e-05 -4.7443086e-05 -2.5385835e-05 -346.59213 0 966282 -346.59213 -346.59213 -1.8117531e-08 3.0226677e-07 3.8129153e-07 -7.3791089e-07 -346.59213 0 Loop time of 22.4849 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.591825852 -346.592133677 -346.592133677 Force two-norm initial, final = 0.318024 1.15154e-09 Force max component initial, final = 0.294528 9.0603e-10 Final line search alpha, max atom move = 1 9.0603e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.862 | 20.862 | 20.862 | 0.0 | 92.78 Neigh | 0.37084 | 0.37084 | 0.37084 | 0.0 | 1.65 Comm | 0.34658 | 0.34658 | 0.34658 | 0.0 | 1.54 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.01 Other | | 0.9035 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 966282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966282 -346.58792 -346.58792 7.662047 -10.887631 -0.34298936 34.216762 -346.58792 0 966300 -346.58794 -346.58794 -15.878374 -15.168264 0.56391763 -33.030776 -346.58794 0 966400 -346.58794 -346.58794 2.2100075 1.3409308 1.8140078 3.475084 -346.58794 0 966500 -346.58795 -346.58795 -0.70449034 -0.040085727 0.27898077 -2.3523661 -346.58795 0 966600 -346.58795 -346.58795 -0.42981397 -0.36478364 0.53970991 -1.4643682 -346.58795 0 966700 -346.58795 -346.58795 -0.19968836 -0.16574919 -0.22678597 -0.20652993 -346.58795 0 966800 -346.58795 -346.58795 0.034754743 0.028270529 0.04230806 0.033685638 -346.58795 0 966900 -346.58795 -346.58795 0.0037161075 -1.6093061e-05 0.0024545052 0.0087099105 -346.58795 0 967000 -346.58795 -346.58795 -1.8065912e-05 -0.00038523258 0.00032399799 7.0368545e-06 -346.58795 0 967054 -346.58795 -346.58795 -0.00030828226 -0.00023769715 -0.00021262906 -0.00047452056 -346.58795 0 Loop time of 24.9887 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.587923144 -346.587946119 -346.587946119 Force two-norm initial, final = 0.0492271 1.03006e-06 Force max component initial, final = 0.0420161 5.82681e-07 Final line search alpha, max atom move = 1 5.82681e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 93.81 Neigh | 0.056704 | 0.056704 | 0.056704 | 0.0 | 0.23 Comm | 0.42033 | 0.42033 | 0.42033 | 0.0 | 1.68 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.01 Other | | 1.067 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 967054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967054 -346.60915 -346.60915 -39.084155 50.358981 3.8261187 -171.43756 -346.60915 0 967100 -346.6093 -346.6093 -7.697462 -6.3634444 -7.5174997 -9.2114419 -346.6093 0 967200 -346.60931 -346.60931 0.62251354 -0.055405572 0.75080596 1.1721402 -346.60931 0 967300 -346.60931 -346.60931 0.81953322 -0.16809258 1.4059932 1.220699 -346.60931 0 967400 -346.60931 -346.60931 -0.0025345709 -0.016414086 -0.05126396 0.060074333 -346.60931 0 967500 -346.60931 -346.60931 -0.026068649 -0.083606225 0.019482173 -0.014081894 -346.60931 0 967575 -346.60931 -346.60931 0.0011714559 0.024230363 -0.021157806 0.00044181037 -346.60931 0 Loop time of 17.216 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.60914685 -346.609313334 -346.609313334 Force two-norm initial, final = 0.227133 4.71284e-05 Force max component initial, final = 0.210517 2.97514e-05 Final line search alpha, max atom move = 1 2.97514e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 92.01 Neigh | 0.38481 | 0.38481 | 0.38481 | 0.0 | 2.24 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 1.06 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.8067 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 967575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967575 -346.65539 -346.65539 -84.749448 108.17317 8.1565254 -370.57804 -346.65539 0 967600 -346.65606 -346.65606 16.317891 29.770707 7.1069702 12.075995 -346.65606 0 967700 -346.65611 -346.65611 -1.3085269 -2.0497443 -1.3107947 -0.56504175 -346.65611 0 967800 -346.65611 -346.65611 -1.1575558 -3.2920991 -0.57962255 0.39905435 -346.65611 0 967900 -346.65611 -346.65611 -0.13634866 -0.17222331 0.0029349135 -0.23975757 -346.65611 0 968000 -346.65611 -346.65611 0.20089405 0.13783506 0.077649812 0.38719727 -346.65611 0 968100 -346.65611 -346.65611 -0.011628594 -0.010362039 -0.0072528705 -0.017270872 -346.65611 0 968169 -346.65611 -346.65611 -0.0046707642 -0.0018918504 -0.01161839 -0.00050205255 -346.65611 0 Loop time of 19.7365 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.655387868 -346.656114689 -346.656114689 Force two-norm initial, final = 0.489526 1.47592e-05 Force max component initial, final = 0.455027 1.42647e-05 Final line search alpha, max atom move = 1 1.42647e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 90.51 Neigh | 0.59968 | 0.59968 | 0.59968 | 0.0 | 3.04 Comm | 0.27613 | 0.27613 | 0.27613 | 0.0 | 1.40 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.01 Other | | 0.9954 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 968169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968169 -346.72638 -346.72638 -127.04183 162.73817 17.625472 -561.48914 -346.72638 0 968200 -346.72794 -346.72794 24.985045 16.288865 50.494496 8.1717744 -346.72794 0 968300 -346.72805 -346.72805 5.6382057 4.5490957 8.8716224 3.4938988 -346.72805 0 968400 -346.72805 -346.72805 1.0921141 1.2352127 0.84366489 1.1974648 -346.72805 0 968500 -346.72805 -346.72805 -1.2627599 -2.3137394 -0.33092092 -1.1436195 -346.72805 0 968600 -346.72805 -346.72805 0.47029318 0.42711243 0.33806811 0.64569899 -346.72805 0 968700 -346.72805 -346.72805 0.039627189 -0.071617312 0.15184631 0.038652567 -346.72805 0 968800 -346.72805 -346.72805 -0.001362365 -0.00074581583 -0.0013803207 -0.0019609585 -346.72805 0 968872 -346.72805 -346.72805 -0.00034965083 -5.7580479e-05 -0.00074048961 -0.00025088241 -346.72805 0 Loop time of 23.301 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.726376366 -346.728050024 -346.728050024 Force two-norm initial, final = 0.741285 1.17699e-06 Force max component initial, final = 0.689361 9.09e-07 Final line search alpha, max atom move = 1 9.09e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.324 | 21.324 | 21.324 | 0.0 | 91.51 Neigh | 0.66289 | 0.66289 | 0.66289 | 0.0 | 2.84 Comm | 0.33463 | 0.33463 | 0.33463 | 0.0 | 1.44 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.021952 | 0.021952 | 0.021952 | 0.0 | 0.09 Other | | 0.9574 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 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 : 968872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968872 -346.82159 -346.82159 -168.91157 208.78714 26.047062 -741.5689 -346.82159 0 968900 -346.8243 -346.8243 -15.710117 -9.142461 -18.690167 -19.297722 -346.8243 0 969000 -346.82454 -346.82454 -2.9286476 -3.7616604 2.9419922 -7.9662747 -346.82454 0 969100 -346.82454 -346.82454 -2.9343482 0.15545892 -4.1271523 -4.8313513 -346.82454 0 969200 -346.82455 -346.82455 -1.0031596 -3.0274625 -0.1540061 0.17198984 -346.82455 0 969300 -346.82455 -346.82455 -0.2030608 -0.34310757 -0.24762552 -0.018449313 -346.82455 0 969400 -346.82455 -346.82455 0.0073956987 0.000942325 0.00061466331 0.020630108 -346.82455 0 969434 -346.82455 -346.82455 0.032819443 0.020085297 0.075556794 0.0028162376 -346.82455 0 Loop time of 18.8082 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.821586083 -346.824547038 -346.824547038 Force two-norm initial, final = 0.977141 9.89459e-05 Force max component initial, final = 0.910287 9.273e-05 Final line search alpha, max atom move = 1 9.273e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 90.67 Neigh | 0.63359 | 0.63359 | 0.63359 | 0.0 | 3.37 Comm | 0.25373 | 0.25373 | 0.25373 | 0.0 | 1.35 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.01 Other | | 0.866 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 969434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969434 -346.94009 -346.94009 -206.7227 248.72646 37.728452 -906.62301 -346.94009 0 969500 -346.94448 -346.94448 11.655007 24.975787 -12.8862 22.875433 -346.94448 0 969600 -346.94459 -346.94459 3.5826264 6.8324794 2.0849198 1.83048 -346.94459 0 969700 -346.94459 -346.94459 -0.063034439 0.67497674 0.49326428 -1.3573443 -346.94459 0 969800 -346.94459 -346.94459 0.1039256 -0.31933004 0.42560026 0.20550658 -346.94459 0 969900 -346.94459 -346.94459 0.043164756 0.058479046 -0.0004437926 0.071459014 -346.94459 0 970000 -346.94459 -346.94459 0.019067699 0.018297479 0.055005825 -0.016100206 -346.94459 0 970100 -346.94459 -346.94459 -0.0062021445 -0.0028318224 -0.0039918939 -0.011782717 -346.94459 0 970200 -346.94459 -346.94459 -0.00010032354 0.0011639433 0.0003088033 -0.0017737172 -346.94459 0 970300 -346.94459 -346.94459 -3.9057037e-06 -3.6326262e-05 -3.7312114e-06 2.8340362e-05 -346.94459 0 970400 -346.94459 -346.94459 2.2454461e-08 7.4687454e-09 7.3729852e-09 5.2521653e-08 -346.94459 0 970475 -346.94459 -346.94459 1.3335577e-10 -1.3684245e-09 4.3195226e-09 -2.5510309e-09 -346.94459 0 Loop time of 34.4289 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.940086694 -346.944594924 -346.944594924 Force two-norm initial, final = 1.19293 6.86185e-12 Force max component initial, final = 1.11263 5.29982e-12 Final line search alpha, max atom move = 1 5.29982e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.602 | 31.602 | 31.602 | 0.0 | 91.79 Neigh | 0.84472 | 0.84472 | 0.84472 | 0.0 | 2.45 Comm | 0.68461 | 0.68461 | 0.68461 | 0.0 | 1.99 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0022171 | 0.0022171 | 0.0022171 | 0.0 | 0.01 Other | | 1.295 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 970475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970475 -347.08028 -347.08028 -240.92119 275.78619 52.92411 -1051.4739 -347.08028 0 970500 -347.08591 -347.08591 -39.318754 -55.054645 -61.445906 -1.4557097 -347.08591 0 970600 -347.08648 -347.08648 0.23935616 3.8957328 -8.1573599 4.9796956 -347.08648 0 970700 -347.08648 -347.08648 0.64125648 3.1809033 -0.4256751 -0.83145876 -347.08648 0 970800 -347.08648 -347.08648 -2.7041531 -1.1348246 -3.0607595 -3.9168753 -347.08648 0 970900 -347.08648 -347.08648 0.56818619 0.545523 0.87691325 0.28212232 -347.08648 0 970993 -347.08648 -347.08648 -0.011072136 -0.0028074262 -0.015769989 -0.014638992 -347.08648 0 Loop time of 17.7084 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.080282879 -347.086480893 -347.086480893 Force two-norm initial, final = 1.38037 3.44527e-05 Force max component initial, final = 1.29002 1.93426e-05 Final line search alpha, max atom move = 1 1.93426e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.879 | 15.879 | 15.879 | 0.0 | 89.67 Neigh | 0.75218 | 0.75218 | 0.75218 | 0.0 | 4.25 Comm | 0.31363 | 0.31363 | 0.31363 | 0.0 | 1.77 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.12 Other | | 0.7416 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970993 -347.23964 -347.23964 -268.41627 288.7806 73.668776 -1167.6982 -347.23964 0 971000 -347.24491 -347.24491 84.441753 96.75131 39.765689 116.80826 -347.24491 0 971100 -347.24742 -347.24742 -5.9797777 12.912301 -40.682114 9.8304801 -347.24742 0 971200 -347.24749 -347.24749 3.8543762 5.1802557 3.0135578 3.369315 -347.24749 0 971300 -347.24749 -347.24749 -1.9434742 0.089149916 -2.4140918 -3.5054807 -347.24749 0 971400 -347.24749 -347.24749 -0.079415082 -0.0076453512 -0.11211358 -0.11848632 -347.24749 0 971500 -347.24749 -347.24749 -0.046871757 0.13651657 -0.20984071 -0.067291134 -347.24749 0 971600 -347.24749 -347.24749 0.049469238 0.080612186 0.12375242 -0.055956894 -347.24749 0 971700 -347.24749 -347.24749 -0.0012517913 -0.0040987391 -0.0024339201 0.0027772852 -347.24749 0 971788 -347.24749 -347.24749 0.00013009475 0.0011390794 -0.0008556398 0.00010684463 -347.24749 0 Loop time of 26.704 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.239638221 -347.24749413 -347.24749413 Force two-norm initial, final = 1.52934 1.75605e-06 Force max component initial, final = 1.43213 1.39626e-06 Final line search alpha, max atom move = 1 1.39626e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.186 | 24.186 | 24.186 | 0.0 | 90.57 Neigh | 0.99635 | 0.99635 | 0.99635 | 0.0 | 3.73 Comm | 0.50516 | 0.50516 | 0.50516 | 0.0 | 1.89 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.01 Other | | 1.014 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 108 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 : 971788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971788 -347.4143 -347.4143 -290.14572 283.4473 97.317051 -1251.2015 -347.4143 0 971800 -347.42174 -347.42174 -30.173857 -21.206181 -3.8140557 -65.501334 -347.42174 0 971900 -347.42354 -347.42354 3.4786194 5.1088967 1.5122913 3.8146703 -347.42354 0 972000 -347.42356 -347.42356 1.8024698 -1.7571124 0.080118412 7.0844035 -347.42356 0 972100 -347.42356 -347.42356 0.94644246 -0.37836392 -0.20689755 3.4245888 -347.42356 0 972200 -347.42356 -347.42356 0.29023481 0.65443987 0.20384388 0.012420677 -347.42356 0 972300 -347.42356 -347.42356 -0.13585213 -0.15863095 0.098699711 -0.34762514 -347.42356 0 972366 -347.42356 -347.42356 -0.13087465 -0.13677111 -0.13789311 -0.11795972 -347.42356 0 Loop time of 19.4448 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.414303667 -347.423559539 -347.423559539 Force two-norm initial, final = 1.63363 0.0002814 Force max component initial, final = 1.53399 0.000169004 Final line search alpha, max atom move = 1 0.000169004 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 90.16 Neigh | 0.81004 | 0.81004 | 0.81004 | 0.0 | 4.17 Comm | 0.33805 | 0.33805 | 0.33805 | 0.0 | 1.74 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012617 | 0.0012617 | 0.0012617 | 0.0 | 0.01 Other | | 0.7637 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972366 -347.59874 -347.59874 -301.1925 256.04901 128.88759 -1288.5141 -347.59874 0 972400 -347.60788 -347.60788 -26.235716 -54.976839 12.507057 -36.237367 -347.60788 0 972500 -347.6088 -347.6088 -34.813863 -52.681186 -23.897516 -27.862887 -347.6088 0 972600 -347.60886 -347.60886 1.6347274 0.96712572 1.9857492 1.9513072 -347.60886 0 972700 -347.60886 -347.60886 0.12305488 -0.14767417 0.22891866 0.28792017 -347.60886 0 972800 -347.60886 -347.60886 0.041472264 0.020431537 0.046164801 0.057820453 -347.60886 0 972900 -347.60886 -347.60886 0.0079676135 0.0083531386 0.0051545371 0.010395165 -347.60886 0 973000 -347.60886 -347.60886 0.011189275 0.011725345 0.011876689 0.00996579 -347.60886 0 973100 -347.60886 -347.60886 -0.0074971028 -0.00020635032 -0.0032213647 -0.019063593 -347.60886 0 973200 -347.60886 -347.60886 0.00031266604 0.0013433752 0.00087655487 -0.001281932 -347.60886 0 973300 -347.60886 -347.60886 2.9329066e-05 2.8646416e-05 3.539225e-05 2.3948531e-05 -347.60886 0 973400 -347.60886 -347.60886 1.9378396e-07 1.6593157e-07 1.5890898e-07 2.5651133e-07 -347.60886 0 973500 -347.60886 -347.60886 -5.9539538e-10 -6.0906571e-09 1.307205e-08 -8.7675792e-09 -347.60886 0 973563 -347.60886 -347.60886 -4.6453509e-09 -3.1066417e-09 -9.3977701e-09 -1.431641e-09 -347.60886 0 Loop time of 40.1935 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.598738775 -347.608860479 -347.608860479 Force two-norm initial, final = 1.67731 1.47892e-11 Force max component initial, final = 1.57913 1.15133e-11 Final line search alpha, max atom move = 1 1.15133e-11 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.238 | 36.238 | 36.238 | 0.0 | 90.16 Neigh | 1.564 | 1.564 | 1.564 | 0.0 | 3.89 Comm | 0.64835 | 0.64835 | 0.64835 | 0.0 | 1.61 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.0026913 | 0.0026913 | 0.0026913 | 0.0 | 0.01 Other | | 1.74 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973563 -347.78542 -347.78542 -300.47674 203.06222 168.71177 -1273.2042 -347.78542 0 973600 -347.79437 -347.79437 180.90046 108.26098 252.05359 182.3868 -347.79437 0 973700 -347.79545 -347.79545 6.5116224 -33.433965 60.384807 -7.4159742 -347.79545 0 973800 -347.79557 -347.79557 2.3893621 4.1246212 2.8165513 0.22691371 -347.79557 0 973900 -347.79558 -347.79558 0.32236694 -0.16825603 1.1870704 -0.05171351 -347.79558 0 974000 -347.79558 -347.79558 -0.69996206 2.1298812 -3.4918447 -0.73792271 -347.79558 0 974100 -347.79558 -347.79558 -0.12043035 -0.25166426 -0.20724632 0.097619536 -347.79558 0 974200 -347.79558 -347.79558 0.082140577 0.069647419 -0.024128466 0.20090278 -347.79558 0 974235 -347.79558 -347.79558 0.056691805 0.061462792 0.05323383 0.055378794 -347.79558 0 Loop time of 23.8196 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.785417488 -347.795575944 -347.795575944 Force two-norm initial, final = 1.65342 0.000122655 Force max component initial, final = 1.55976 7.52528e-05 Final line search alpha, max atom move = 1 7.52528e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 86.64 Neigh | 1.7658 | 1.7658 | 1.7658 | 0.0 | 7.41 Comm | 0.5256 | 0.5256 | 0.5256 | 0.0 | 2.21 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0015435 | 0.0015435 | 0.0015435 | 0.0 | 0.01 Other | | 0.8901 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 188 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 : 974235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974235 -347.96474 -347.96474 -285.1177 124.15873 217.63535 -1197.1472 -347.96474 0 974300 -347.97336 -347.97336 -101.34181 -94.713826 -146.48256 -62.829047 -347.97336 0 974400 -347.97392 -347.97392 -12.568522 -27.07345 -17.036006 6.4038909 -347.97392 0 974500 -347.97394 -347.97394 -0.063440961 -4.0410132 3.216083 0.6346073 -347.97394 0 974600 -347.97395 -347.97395 3.4545031 7.5051728 3.4913595 -0.63302311 -347.97395 0 974700 -347.97395 -347.97395 -0.50666339 -0.0036129947 0.15848021 -1.6748574 -347.97395 0 974800 -347.97395 -347.97395 0.36551644 0.51459682 -0.32826105 0.91021355 -347.97395 0 974900 -347.97395 -347.97395 -0.50907925 -0.69311251 -0.45306732 -0.38105792 -347.97395 0 975000 -347.97395 -347.97395 0.039421456 -0.018043814 0.080365613 0.055942568 -347.97395 0 975100 -347.97395 -347.97395 -0.029620255 -0.026841448 -0.082088775 0.020069458 -347.97395 0 975200 -347.97395 -347.97395 0.045065074 0.01200507 0.0095196758 0.11367048 -347.97395 0 975300 -347.97395 -347.97395 -0.00091379903 -0.012587192 0.055016958 -0.045171164 -347.97395 0 975351 -347.97395 -347.97395 -0.0028329964 -0.0065951238 -0.00585342 0.0039495547 -347.97395 0 Loop time of 38.3066 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.964738499 -347.973949928 -347.973949928 Force two-norm initial, final = 1.55593 1.31723e-05 Force max component initial, final = 1.46604 8.07243e-06 Final line search alpha, max atom move = 1 8.07243e-06 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.051 | 34.051 | 34.051 | 0.0 | 88.89 Neigh | 2.0526 | 2.0526 | 2.0526 | 0.0 | 5.36 Comm | 0.72801 | 0.72801 | 0.72801 | 0.0 | 1.90 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0229 | 0.0229 | 0.0229 | 0.0 | 0.06 Other | | 1.451 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975351 -348.12571 -348.12571 -251.71412 21.943029 272.23482 -1049.3202 -348.12571 0 975400 -348.13265 -348.13265 -29.160493 -40.898319 17.229974 -63.813132 -348.13265 0 975500 -348.133 -348.133 4.2263848 7.6919118 -0.5511866 5.5384292 -348.133 0 975600 -348.13301 -348.13301 -1.3831961 -4.2073605 -1.7008594 1.7586317 -348.13301 0 975700 -348.13301 -348.13301 -0.15961593 -0.96105402 -0.3046695 0.78687573 -348.13301 0 975800 -348.13301 -348.13301 -0.022186855 0.30717396 0.1732417 -0.54697622 -348.13301 0 975900 -348.13301 -348.13301 -0.078144004 -0.35675956 -0.27075655 0.3930841 -348.13301 0 976000 -348.13301 -348.13301 0.1043178 0.17754408 0.20934255 -0.073933222 -348.13301 0 976100 -348.13301 -348.13301 -0.088838367 -0.045940361 -0.1847517 -0.035823041 -348.13301 0 976145 -348.13301 -348.13301 0.043575884 0.093362282 0.022972204 0.014393164 -348.13301 0 Loop time of 26.8063 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.12571133 -348.133005996 -348.133005996 Force two-norm initial, final = 1.37937 0.000120742 Force max component initial, final = 1.28458 0.000114251 Final line search alpha, max atom move = 1 0.000114251 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.418 | 24.418 | 24.418 | 0.0 | 91.09 Neigh | 0.80605 | 0.80605 | 0.80605 | 0.0 | 3.01 Comm | 0.44587 | 0.44587 | 0.44587 | 0.0 | 1.66 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0017669 | 0.0017669 | 0.0017669 | 0.0 | 0.01 Other | | 1.134 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 976145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976145 -348.25726 -348.25726 -204.28646 -98.604491 329.16767 -843.42256 -348.25726 0 976200 -348.26198 -348.26198 6.7631633 4.9732945 3.2880548 12.028141 -348.26198 0 976300 -348.2621 -348.2621 -0.88081238 -0.46850929 -3.7193173 1.5453895 -348.2621 0 976400 -348.2621 -348.2621 -0.077162414 2.4277644 -0.87068562 -1.788566 -348.2621 0 976500 -348.2621 -348.2621 0.13886705 0.51860987 -0.096374073 -0.0056346576 -348.2621 0 976600 -348.2621 -348.2621 -0.36460291 -0.071859854 -0.50788206 -0.51406681 -348.2621 0 976700 -348.2621 -348.2621 -0.13505648 -0.15599788 -0.063012848 -0.18615872 -348.2621 0 976800 -348.2621 -348.2621 -0.0560524 -0.0032014013 0.019742788 -0.18469859 -348.2621 0 976900 -348.2621 -348.2621 0.011497928 0.0074972198 -0.053442835 0.080439398 -348.2621 0 977000 -348.2621 -348.2621 -0.0012250222 -0.00040788707 0.0028328255 -0.0061000052 -348.2621 0 977100 -348.2621 -348.2621 0.0012082133 -0.00044269309 0.0055461792 -0.0014788463 -348.2621 0 977167 -348.2621 -348.2621 -0.00029244205 -0.00030337884 0.0012014444 -0.0017753917 -348.2621 0 Loop time of 34.0843 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.257263127 -348.262100426 -348.262100426 Force two-norm initial, final = 1.15569 4.12683e-06 Force max component initial, final = 1.03223 2.17324e-06 Final line search alpha, max atom move = 1 2.17324e-06 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.008 | 31.008 | 31.008 | 0.0 | 90.97 Neigh | 0.75893 | 0.75893 | 0.75893 | 0.0 | 2.23 Comm | 0.60613 | 0.60613 | 0.60613 | 0.0 | 1.78 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0022624 | 0.0022624 | 0.0022624 | 0.0 | 0.01 Other | | 1.709 | | | 5.01 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: 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 = 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 : 977167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977167 -348.3506 -348.3506 -143.80501 -224.21692 382.91657 -590.11468 -348.3506 0 977200 -348.35287 -348.35287 -9.5402332 -7.0582558 -21.508232 -0.054211501 -348.35287 0 977300 -348.35308 -348.35308 0.32043414 -0.81736056 -0.66380233 2.4424653 -348.35308 0 977400 -348.35308 -348.35308 1.198912 2.5855398 -4.9107678 5.9219639 -348.35308 0 977500 -348.35309 -348.35309 -0.75520692 -0.83555425 -0.33810646 -1.09196 -348.35309 0 977600 -348.35309 -348.35309 -0.035763 -0.081937064 -0.049197782 0.023845847 -348.35309 0 977700 -348.35309 -348.35309 -0.040414624 0.02566526 -0.023037941 -0.12387119 -348.35309 0 977737 -348.35309 -348.35309 -0.035972907 -0.050618246 -0.056036319 -0.0012641563 -348.35309 0 Loop time of 19.1626 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.350601689 -348.353085494 -348.353085494 Force two-norm initial, final = 0.929132 0.000109475 Force max component initial, final = 0.722058 6.85371e-05 Final line search alpha, max atom move = 1 6.85371e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 90.93 Neigh | 0.61275 | 0.61275 | 0.61275 | 0.0 | 3.20 Comm | 0.29267 | 0.29267 | 0.29267 | 0.0 | 1.53 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.11 Other | | 0.81 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 977737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977737 -348.40154 -348.40154 -77.34599 -339.79554 424.63858 -316.88101 -348.40154 0 977800 -348.40239 -348.40239 -7.0618487 -14.793425 11.021141 -17.413262 -348.40239 0 977900 -348.4024 -348.4024 -1.7229214 -3.6284464 -1.5968192 0.056501455 -348.4024 0 978000 -348.4024 -348.4024 0.45374763 -0.045756461 0.12527412 1.2817252 -348.4024 0 978100 -348.4024 -348.4024 0.00076896313 0.03872151 0.17402191 -0.21043653 -348.4024 0 978200 -348.4024 -348.4024 -0.31221384 -0.34443934 -0.41011454 -0.18208763 -348.4024 0 978233 -348.4024 -348.4024 0.092904464 0.085808627 0.090105169 0.10279959 -348.4024 0 Loop time of 16.5599 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.40154335 -348.402403699 -348.402403699 Force two-norm initial, final = 0.779427 0.000216849 Force max component initial, final = 0.519505 0.000125775 Final line search alpha, max atom move = 1 0.000125775 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 90.08 Neigh | 0.56462 | 0.56462 | 0.56462 | 0.0 | 3.41 Comm | 0.29213 | 0.29213 | 0.29213 | 0.0 | 1.76 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.017451 | 0.017451 | 0.017451 | 0.0 | 0.11 Other | | 0.7682 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978233 -348.41175 -348.41175 -15.10163 -436.23379 450.87023 -59.941321 -348.41175 0 978300 -348.41199 -348.41199 -8.7481802 -1.7898449 -3.4861318 -20.968564 -348.41199 0 978400 -348.41199 -348.41199 -0.79074382 -1.5559612 -0.60107728 -0.21519294 -348.41199 0 978500 -348.41199 -348.41199 -1.3652656 -0.35609971 -2.5568269 -1.1828702 -348.41199 0 978600 -348.41199 -348.41199 0.0039852927 0.042592586 0.044628743 -0.075265451 -348.41199 0 978700 -348.41199 -348.41199 0.064011564 0.076805819 0.07134279 0.043886085 -348.41199 0 978715 -348.41199 -348.41199 -0.043639249 -0.08476136 -0.066882977 0.020726592 -348.41199 0 Loop time of 15.8293 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.411754272 -348.411989305 -348.411989305 Force two-norm initial, final = 0.771695 0.000134946 Force max component initial, final = 0.551553 0.000103721 Final line search alpha, max atom move = 1 0.000103721 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 91.68 Neigh | 0.4213 | 0.4213 | 0.4213 | 0.0 | 2.66 Comm | 0.16297 | 0.16297 | 0.16297 | 0.0 | 1.03 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.731 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 978715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978715 -348.38829 -348.38829 39.216703 -495.12616 454.09264 158.68362 -348.38829 0 978800 -348.38867 -348.38867 0.39032119 -0.2036482 -1.42189 2.7965018 -348.38867 0 978900 -348.38867 -348.38867 -0.48562326 1.2210782 -1.9446631 -0.73328486 -348.38867 0 979000 -348.38867 -348.38867 -0.96403947 0.14553049 -1.6270197 -1.4106292 -348.38867 0 979100 -348.38867 -348.38867 -0.51970353 -0.6926087 -0.37840208 -0.4880998 -348.38867 0 979200 -348.38867 -348.38867 0.081264508 0.12664273 0.059849332 0.057301463 -348.38867 0 979300 -348.38867 -348.38867 0.018192844 0.017706767 0.026543793 0.010327971 -348.38867 0 979400 -348.38867 -348.38867 -0.0007060423 -0.0012684202 -0.00058388964 -0.00026581707 -348.38867 0 979500 -348.38867 -348.38867 -9.2509607e-08 -1.6262344e-07 -3.0977081e-08 -8.39283e-08 -348.38867 0 979600 -348.38867 -348.38867 -2.7123909e-08 -2.5250274e-08 9.6332319e-10 -5.7084775e-08 -348.38867 0 979603 -348.38867 -348.38867 -6.9159858e-09 2.9331094e-09 9.7053489e-10 -2.4651602e-08 -348.38867 0 Loop time of 28.9846 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.388285943 -348.388668989 -348.388668989 Force two-norm initial, final = 0.846638 3.37141e-11 Force max component initial, final = 0.605683 3.01549e-11 Final line search alpha, max atom move = 1 3.01549e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.871 | 26.871 | 26.871 | 0.0 | 92.71 Neigh | 0.33812 | 0.33812 | 0.33812 | 0.0 | 1.17 Comm | 0.48233 | 0.48233 | 0.48233 | 0.0 | 1.66 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.042758 | 0.042758 | 0.042758 | 0.0 | 0.15 Other | | 1.25 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 979603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979603 -348.34132 -348.34132 74.643654 -518.11043 436.23455 305.80684 -348.34132 0 979700 -348.34214 -348.34214 6.9481876 17.304638 -0.88182468 4.421749 -348.34214 0 979800 -348.34214 -348.34214 -2.4097771 -5.0710295 0.12020761 -2.2785092 -348.34214 0 979900 -348.34215 -348.34215 -0.90148292 -1.8030603 0.10710376 -1.0084922 -348.34215 0 980000 -348.34215 -348.34215 0.26442142 0.22398517 1.0280395 -0.45876043 -348.34215 0 980100 -348.34215 -348.34215 0.20062629 0.34623696 0.14816846 0.10747346 -348.34215 0 980165 -348.34215 -348.34215 -0.0041814229 -0.003836875 -0.00045133546 -0.0082560581 -348.34215 0 Loop time of 18.8015 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.341316048 -348.342146814 -348.342146814 Force two-norm initial, final = 0.916345 1.36449e-05 Force max component initial, final = 0.633823 1.00992e-05 Final line search alpha, max atom move = 1 1.00992e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.263 | 17.263 | 17.263 | 0.0 | 91.81 Neigh | 0.39485 | 0.39485 | 0.39485 | 0.0 | 2.10 Comm | 0.39063 | 0.39063 | 0.39063 | 0.0 | 2.08 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.021649 | 0.021649 | 0.021649 | 0.0 | 0.12 Other | | 0.7317 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 980165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980165 -348.28177 -348.28177 100.21476 -495.1181 397.28656 398.47581 -348.28177 0 980200 -348.28289 -348.28289 -29.593692 0.75877423 -79.288905 -10.250944 -348.28289 0 980300 -348.28296 -348.28296 -0.044968611 0.25116119 0.1651312 -0.55119823 -348.28296 0 980400 -348.28296 -348.28296 0.03262738 -0.20311884 0.44483833 -0.14383735 -348.28296 0 980500 -348.28296 -348.28296 -0.053715956 -0.072945871 -0.024469564 -0.063732432 -348.28296 0 980600 -348.28296 -348.28296 -1.810413e-07 1.0259381e-05 5.8881988e-06 -1.6690703e-05 -348.28296 0 980700 -348.28296 -348.28296 -1.2657698e-07 -3.7359794e-07 -6.8048676e-08 6.1915664e-08 -348.28296 0 980800 -348.28296 -348.28296 1.3852697e-08 2.3776566e-08 5.0062492e-09 1.2775277e-08 -348.28296 0 980864 -348.28296 -348.28296 1.0550678e-08 1.9927553e-08 6.3866226e-09 5.3378589e-09 -348.28296 0 Loop time of 23.2458 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.281773849 -348.282957702 -348.282957702 Force two-norm initial, final = 0.928496 3.04086e-11 Force max component initial, final = 0.60574 2.43907e-11 Final line search alpha, max atom move = 1 2.43907e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.272 | 21.272 | 21.272 | 0.0 | 91.51 Neigh | 0.65615 | 0.65615 | 0.65615 | 0.0 | 2.82 Comm | 0.37059 | 0.37059 | 0.37059 | 0.0 | 1.59 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.01 Other | | 0.945 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 980864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980864 -348.2196 -348.2196 104.89442 -444.42916 339.98205 419.13038 -348.2196 0 980900 -348.22077 -348.22077 28.258181 61.55569 28.272718 -5.0538663 -348.22077 0 981000 -348.22082 -348.22082 -0.21772515 -4.4188528 -6.1953732 9.9610506 -348.22082 0 981100 -348.22083 -348.22083 0.53899403 0.48323145 1.6339638 -0.50021312 -348.22083 0 981200 -348.22083 -348.22083 0.49649989 0.65082472 0.42530261 0.41337234 -348.22083 0 981300 -348.22083 -348.22083 -0.1172277 0.023298846 -0.78682939 0.41184743 -348.22083 0 981400 -348.22083 -348.22083 0.0020258238 0.0010741831 0.0027351235 0.0022681647 -348.22083 0 981500 -348.22083 -348.22083 0.0020827656 0.001336383 0.0029880646 0.0019238494 -348.22083 0 981600 -348.22083 -348.22083 -7.7407582e-07 -2.2908161e-06 7.437295e-08 -1.0578432e-07 -348.22083 0 981685 -348.22083 -348.22083 -9.6074611e-09 -8.0603833e-09 -8.5925348e-09 -1.2169465e-08 -348.22083 0 Loop time of 27.5831 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.219596146 -348.220830581 -348.220830581 Force two-norm initial, final = 0.868968 3.25721e-11 Force max component initial, final = 0.543779 1.48886e-11 Final line search alpha, max atom move = 1 1.48886e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.846 | 24.846 | 24.846 | 0.0 | 90.08 Neigh | 1.1034 | 1.1034 | 1.1034 | 0.0 | 4.00 Comm | 0.48334 | 0.48334 | 0.48334 | 0.0 | 1.75 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.148 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 981685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981685 -348.16285 -348.16285 96.878263 -368.83724 275.18031 384.29173 -348.16285 0 981700 -348.16372 -348.16372 52.46813 26.364542 103.1508 27.889043 -348.16372 0 981800 -348.16386 -348.16386 -1.41775 -2.2705796 -0.82111317 -1.1615572 -348.16386 0 981900 -348.16386 -348.16386 -1.8907279 -0.14371822 -1.8941479 -3.6343177 -348.16386 0 982000 -348.16386 -348.16386 -0.033287221 0.27301913 0.5668156 -0.93969639 -348.16386 0 982100 -348.16386 -348.16386 -0.010654861 -0.073483602 -0.04698192 0.088500939 -348.16386 0 982200 -348.16386 -348.16386 0.020165624 0.068034139 0.034159584 -0.041696849 -348.16386 0 982300 -348.16386 -348.16386 0.038332546 0.05846882 0.037572638 0.018956181 -348.16386 0 982400 -348.16386 -348.16386 -0.00015245781 -0.00012616055 -0.00018064088 -0.00015057199 -348.16386 0 982500 -348.16386 -348.16386 2.7258269e-10 5.201125e-09 -1.5397598e-09 -2.8436172e-09 -348.16386 0 982564 -348.16386 -348.16386 1.8236069e-08 1.5346316e-09 4.3036938e-08 1.0136636e-08 -348.16386 0 Loop time of 29.4237 on 1 procs for 879 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162851947 -348.163864865 -348.163864865 Force two-norm initial, final = 0.746913 5.44208e-11 Force max component initial, final = 0.470247 5.26601e-11 Final line search alpha, max atom move = 1 5.26601e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.794 | 26.794 | 26.794 | 0.0 | 91.06 Neigh | 0.64499 | 0.64499 | 0.64499 | 0.0 | 2.19 Comm | 0.53448 | 0.53448 | 0.53448 | 0.0 | 1.82 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.001936 | 0.001936 | 0.001936 | 0.0 | 0.01 Other | | 1.447 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 982564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982564 -348.11753 -348.11753 76.920287 -278.67963 202.75055 306.68994 -348.11753 0 982600 -348.11814 -348.11814 -3.9200381 -5.1004536 -5.9419968 -0.71766385 -348.11814 0 982700 -348.11817 -348.11817 0.53026901 0.095978488 0.65105206 0.84377648 -348.11817 0 982800 -348.11817 -348.11817 1.432683 0.48816394 1.9197691 1.8901159 -348.11817 0 982900 -348.11817 -348.11817 -0.028536983 0.0052730516 0.021374938 -0.11225894 -348.11817 0 983000 -348.11817 -348.11817 -0.098477403 -0.077372359 -0.017593755 -0.20046609 -348.11817 0 983097 -348.11817 -348.11817 0.0023643395 0.0015931029 -0.00079677148 0.0062966871 -348.11817 0 Loop time of 18.1946 on 1 procs for 533 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 = -348.117525182 -348.118173755 -348.118173755 Force two-norm initial, final = 0.575675 9.35511e-06 Force max component initial, final = 0.375326 7.70527e-06 Final line search alpha, max atom move = 1 7.70527e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.789 | 16.789 | 16.789 | 0.0 | 92.28 Neigh | 0.40803 | 0.40803 | 0.40803 | 0.0 | 2.24 Comm | 0.30314 | 0.30314 | 0.30314 | 0.0 | 1.67 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.00 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.01 Other | | 0.6925 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 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 : 983097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983097 -348.08767 -348.08767 51.698515 -177.59204 127.55886 205.12872 -348.08767 0 983100 -348.08772 -348.08772 -18.76262 -27.814622 -121.14752 92.674279 -348.08772 0 983200 -348.08795 -348.08795 -2.8083418 -0.10027771 -8.6136442 0.28889651 -348.08795 0 983300 -348.08795 -348.08795 0.24857915 -0.21284585 -0.49405268 1.452636 -348.08795 0 983400 -348.08795 -348.08795 -0.98244188 -0.55194512 -1.4944508 -0.90092975 -348.08795 0 983500 -348.08795 -348.08795 0.073343985 0.37565418 -0.19149981 0.035877587 -348.08795 0 983600 -348.08795 -348.08795 -0.11489223 0.082231367 -0.35947729 -0.067430783 -348.08795 0 983604 -348.08795 -348.08795 0.032987553 0.088500479 -0.011119826 0.021582007 -348.08795 0 Loop time of 16.9982 on 1 procs for 507 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.087666128 -348.087950433 -348.087950433 Force two-norm initial, final = 0.374495 0.000130154 Force max component initial, final = 0.251052 0.000108331 Final line search alpha, max atom move = 1 0.000108331 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.93 | 15.93 | 15.93 | 0.0 | 93.71 Neigh | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.45 Comm | 0.24204 | 0.24204 | 0.24204 | 0.0 | 1.42 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.5794 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 983604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983604 -348.07565 -348.07565 21.194881 -70.087821 50.534522 83.137942 -348.07565 0 983700 -348.0757 -348.0757 -0.29082243 -0.53710941 1.1869546 -1.5223124 -348.0757 0 983800 -348.0757 -348.0757 0.37028087 1.5631107 0.48548943 -0.93775752 -348.0757 0 983900 -348.0757 -348.0757 -0.76627136 -0.43191784 -1.4532156 -0.41368067 -348.0757 0 984000 -348.0757 -348.0757 -0.27653734 -0.24504828 -0.37723068 -0.20733306 -348.0757 0 984100 -348.0757 -348.0757 0.0021023972 0.0053933716 0.0059848223 -0.0050710021 -348.0757 0 984144 -348.0757 -348.0757 0.00061357499 0.00046074842 0.0005953378 0.00078463876 -348.0757 0 Loop time of 17.766 on 1 procs for 540 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 = -348.075647776 -348.075701542 -348.075701542 Force two-norm initial, final = 0.150338 2.85421e-06 Force max component initial, final = 0.101756 9.60338e-07 Final line search alpha, max atom move = 1 9.60338e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 94.51 Neigh | 0.079199 | 0.079199 | 0.079199 | 0.0 | 0.45 Comm | 0.23009 | 0.23009 | 0.23009 | 0.0 | 1.30 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.6642 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 984144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984144 -348.08243 -348.08243 -11.550494 38.25365 -27.481718 -45.423414 -348.08243 0 984200 -348.08245 -348.08245 0.60788224 1.9004433 3.5154495 -3.5922461 -348.08245 0 984300 -348.08245 -348.08245 0.098716911 1.1375687 -1.7779751 0.93655712 -348.08245 0 984400 -348.08245 -348.08245 0.053477184 0.79492444 -0.39360413 -0.24088875 -348.08245 0 984500 -348.08245 -348.08245 -0.45260911 -0.60253884 -0.046952201 -0.70833629 -348.08245 0 984600 -348.08245 -348.08245 0.18074728 0.26428881 0.19974804 0.07820498 -348.08245 0 984700 -348.08245 -348.08245 0.0025194403 0.010179404 0.016693627 -0.01931471 -348.08245 0 984800 -348.08245 -348.08245 0.0023344471 -0.001179711 0.0012087602 0.0069742921 -348.08245 0 984843 -348.08245 -348.08245 0.0038895356 0.0035655736 0.0057304458 0.0023725872 -348.08245 0 Loop time of 22.8031 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.082426876 -348.082448549 -348.082448549 Force two-norm initial, final = 0.0826884 9.33719e-06 Force max component initial, final = 0.0555969 7.01391e-06 Final line search alpha, max atom move = 1 7.01391e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 93.24 Neigh | 0.05666 | 0.05666 | 0.05666 | 0.0 | 0.25 Comm | 0.44319 | 0.44319 | 0.44319 | 0.0 | 1.94 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.017817 | 0.017817 | 0.017817 | 0.0 | 0.08 Other | | 1.024 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 984843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984843 -348.10747 -348.10747 -41.957219 144.40398 -102.54441 -167.73123 -348.10747 0 984900 -348.10765 -348.10765 -1.3986411 6.7880081 -16.529819 5.5458876 -348.10765 0 985000 -348.10766 -348.10766 -0.13999618 -0.13299413 0.30212465 -0.58911907 -348.10766 0 985100 -348.10766 -348.10766 -0.69059749 -1.2283369 0.2484408 -1.0918964 -348.10766 0 985200 -348.10766 -348.10766 -0.0030104827 -0.011609857 -0.011556522 0.014134931 -348.10766 0 985300 -348.10766 -348.10766 -0.014043832 -0.01058126 0.017498321 -0.049048558 -348.10766 0 985334 -348.10766 -348.10766 -0.0063779062 -0.0021294341 -0.029277375 0.01227309 -348.10766 0 Loop time of 16.4253 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.107467331 -348.107661941 -348.107661941 Force two-norm initial, final = 0.304782 4.64165e-05 Force max component initial, final = 0.205295 3.58345e-05 Final line search alpha, max atom move = 1 3.58345e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.837 | 14.837 | 14.837 | 0.0 | 90.33 Neigh | 0.54506 | 0.54506 | 0.54506 | 0.0 | 3.32 Comm | 0.44993 | 0.44993 | 0.44993 | 0.0 | 2.74 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.5922 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 985334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985334 -348.14878 -348.14878 -69.269903 243.78155 -177.14277 -274.44849 -348.14878 0 985400 -348.14929 -348.14929 -3.7065368 -7.2717912 -9.8417312 5.9939118 -348.14929 0 985500 -348.1493 -348.1493 -1.3792143 -2.5914328 1.4920077 -3.0382178 -348.1493 0 985600 -348.1493 -348.1493 -0.018033557 0.41622186 0.080160705 -0.55048323 -348.1493 0 985700 -348.1493 -348.1493 -0.042148161 0.29766926 -0.61749323 0.19337949 -348.1493 0 985800 -348.1493 -348.1493 -0.015604629 -0.13070556 -0.088161884 0.17205356 -348.1493 0 985900 -348.1493 -348.1493 -0.12222953 -0.091105455 -0.12136918 -0.15421394 -348.1493 0 986000 -348.1493 -348.1493 0.019408869 0.043134566 0.036641209 -0.021549167 -348.1493 0 986062 -348.1493 -348.1493 -0.0041403796 -0.004500398 0.0015315717 -0.0094523126 -348.1493 0 Loop time of 24.1436 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.148784507 -348.149304647 -348.149304647 Force two-norm initial, final = 0.508677 2.36937e-05 Force max component initial, final = 0.335897 1.15693e-05 Final line search alpha, max atom move = 1 1.15693e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.353 | 22.353 | 22.353 | 0.0 | 92.58 Neigh | 0.47177 | 0.47177 | 0.47177 | 0.0 | 1.95 Comm | 0.27137 | 0.27137 | 0.27137 | 0.0 | 1.12 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0016026 | 0.0016026 | 0.0016026 | 0.0 | 0.01 Other | | 1.045 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 986062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986062 -348.20282 -348.20282 -89.813883 333.44632 -246.27796 -356.61001 -348.20282 0 986100 -348.20367 -348.20367 0.39349161 -5.1591691 5.7535056 0.5861383 -348.20367 0 986200 -348.20371 -348.20371 -0.62384507 -1.28738 0.0035967326 -0.58775191 -348.20371 0 986300 -348.20372 -348.20372 0.62830929 0.0989259 1.4277219 0.35828006 -348.20372 0 986400 -348.20372 -348.20372 0.26468822 0.67744888 0.36342965 -0.24681389 -348.20372 0 986500 -348.20372 -348.20372 -0.0092290826 0.2537607 0.12972529 -0.41117323 -348.20372 0 986600 -348.20372 -348.20372 0.00029005049 -0.00020859882 -0.00028621486 0.0013649652 -348.20372 0 986700 -348.20372 -348.20372 6.9610948e-05 -2.4241738e-05 8.9155003e-06 0.00022415908 -348.20372 0 986800 -348.20372 -348.20372 -4.5548682e-08 -7.7864142e-08 1.8337207e-08 -7.7119111e-08 -348.20372 0 986845 -348.20372 -348.20372 -1.6793896e-08 -2.1930808e-08 -2.6441494e-09 -2.580673e-08 -348.20372 0 Loop time of 25.9614 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.202815338 -348.203715249 -348.203715249 Force two-norm initial, final = 0.681523 5.0868e-11 Force max component initial, final = 0.436424 3.15853e-11 Final line search alpha, max atom move = 1 3.15853e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.116 | 24.116 | 24.116 | 0.0 | 92.89 Neigh | 0.48931 | 0.48931 | 0.48931 | 0.0 | 1.88 Comm | 0.40227 | 0.40227 | 0.40227 | 0.0 | 1.55 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.02217 | 0.02217 | 0.02217 | 0.0 | 0.09 Other | | 0.9316 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 986845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986845 -348.26417 -348.26417 -100.90454 409.94684 -310.78565 -401.87482 -348.26417 0 986900 -348.26529 -348.26529 17.551813 1.9596752 22.239967 28.455796 -348.26529 0 987000 -348.26533 -348.26533 -0.18589816 0.59359322 -0.99288797 -0.15839972 -348.26533 0 987100 -348.26533 -348.26533 0.39898742 0.36000394 0.25199493 0.5849634 -348.26533 0 987200 -348.26533 -348.26533 -0.58449031 -0.25106571 -0.45441928 -1.0479859 -348.26533 0 987300 -348.26533 -348.26533 0.10405465 0.10868433 0.07021125 0.13326836 -348.26533 0 987393 -348.26533 -348.26533 -0.0069641211 -0.010472204 -0.017905988 0.0074858287 -348.26533 0 Loop time of 18.2749 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.264166179 -348.265333024 -348.265333024 Force two-norm initial, final = 0.812008 3.40225e-05 Force max component initial, final = 0.501656 2.19136e-05 Final line search alpha, max atom move = 1 2.19136e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.808 | 16.808 | 16.808 | 0.0 | 91.97 Neigh | 0.64502 | 0.64502 | 0.64502 | 0.0 | 3.53 Comm | 0.17108 | 0.17108 | 0.17108 | 0.0 | 0.94 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.6491 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 987393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987393 -348.32546 -348.32546 -98.490765 467.82091 -367.02466 -396.26854 -348.32546 0 987400 -348.3263 -348.3263 25.030041 42.744218 35.812291 -3.4663861 -348.3263 0 987500 -348.32665 -348.32665 -2.3170892 -7.6659461 -6.5149059 7.2295843 -348.32665 0 987600 -348.32666 -348.32666 0.1180196 -0.058511748 0.2854524 0.12711816 -348.32666 0 987700 -348.32666 -348.32666 -0.04718086 -0.59480019 0.17662822 0.27662939 -348.32666 0 987800 -348.32666 -348.32666 0.18712279 0.048623172 0.33437226 0.17837296 -348.32666 0 987900 -348.32666 -348.32666 0.010086114 -0.00079234553 0.037015393 -0.0059647051 -348.32666 0 988000 -348.32666 -348.32666 0.015002554 0.04588658 -0.0053671552 0.004488237 -348.32666 0 988100 -348.32666 -348.32666 -0.0019283572 -0.068408868 -0.020546521 0.083170317 -348.32666 0 988200 -348.32666 -348.32666 -0.00029194912 0.0095211669 0.0026163269 -0.013013341 -348.32666 0 988300 -348.32666 -348.32666 -0.0023433267 0.00055363186 -0.0016092784 -0.0059743335 -348.32666 0 988400 -348.32666 -348.32666 -0.0018022897 -0.0035813729 0.00087197117 -0.0026974675 -348.32666 0 988406 -348.32666 -348.32666 -0.0018863352 0.00010671699 -0.0045171809 -0.0012485418 -348.32666 0 Loop time of 33.3691 on 1 procs for 1013 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.325464968 -348.326662967 -348.326662967 Force two-norm initial, final = 0.886229 8.68091e-06 Force max component initial, final = 0.572416 5.52791e-06 Final line search alpha, max atom move = 1 5.52791e-06 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 91.31 Neigh | 0.87021 | 0.87021 | 0.87021 | 0.0 | 2.61 Comm | 0.46035 | 0.46035 | 0.46035 | 0.0 | 1.38 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0023036 | 0.0023036 | 0.0023036 | 0.0 | 0.01 Other | | 1.566 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 988406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988406 -348.37742 -348.37742 -81.850021 498.06673 -412.18669 -331.4301 -348.37742 0 988500 -348.37835 -348.37835 0.58029501 -3.5693573 2.3448988 2.9653435 -348.37835 0 988600 -348.37836 -348.37836 0.21027477 -0.55981349 1.909022 -0.71838419 -348.37836 0 988700 -348.37836 -348.37836 -0.056637857 0.48110876 -1.1291685 0.47814619 -348.37836 0 988800 -348.37836 -348.37836 -0.0093540696 -0.028969101 0.081446783 -0.08053989 -348.37836 0 988900 -348.37836 -348.37836 -0.013311695 0.045393207 -0.14211832 0.056790032 -348.37836 0 989000 -348.37836 -348.37836 -0.0015364847 -0.0065310366 -0.0014355624 0.003357145 -348.37836 0 989019 -348.37836 -348.37836 0.0014983656 0.0012035689 0.0054027613 -0.0021112335 -348.37836 0 Loop time of 20.5408 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.377419268 -348.378356114 -348.378356114 Force two-norm initial, final = 0.897276 9.46284e-06 Force max component initial, final = 0.609363 6.61139e-06 Final line search alpha, max atom move = 1 6.61139e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.357 | 18.357 | 18.357 | 0.0 | 89.37 Neigh | 0.84914 | 0.84914 | 0.84914 | 0.0 | 4.13 Comm | 0.45086 | 0.45086 | 0.45086 | 0.0 | 2.19 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.001317 | 0.001317 | 0.001317 | 0.0 | 0.01 Other | | 0.8822 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989019 -348.40944 -348.40944 -51.655311 495.242 -442.3496 -207.85834 -348.40944 0 989100 -348.40993 -348.40993 -0.50096721 -0.10161908 -0.32175964 -1.0795229 -348.40993 0 989200 -348.40994 -348.40994 0.073708931 0.82268398 -0.58057785 -0.02097934 -348.40994 0 989300 -348.40994 -348.40994 0.073711547 0.033555675 0.0597242 0.12785477 -348.40994 0 989400 -348.40994 -348.40994 0.00046579255 -0.023549231 -0.0010565347 0.026003144 -348.40994 0 989500 -348.40994 -348.40994 -0.00076765164 -0.00080275055 -0.00094507583 -0.00055512855 -348.40994 0 989600 -348.40994 -348.40994 -2.2666031e-08 -1.537292e-06 2.0331458e-06 -5.6385198e-07 -348.40994 0 989632 -348.40994 -348.40994 1.3263515e-06 2.8762344e-07 2.3815733e-06 1.3098576e-06 -348.40994 0 Loop time of 20.1344 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.409439673 -348.409940233 -348.409940233 Force two-norm initial, final = 0.854701 3.49821e-09 Force max component initial, final = 0.605857 2.9143e-09 Final line search alpha, max atom move = 1 2.9143e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 91.66 Neigh | 0.45723 | 0.45723 | 0.45723 | 0.0 | 2.27 Comm | 0.28035 | 0.28035 | 0.28035 | 0.0 | 1.39 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0013077 | 0.0013077 | 0.0013077 | 0.0 | 0.01 Other | | 0.939 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 989632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989632 -348.41097 -348.41097 -2.3841366 456.83 -453.55272 -10.429695 -348.41097 0 989700 -348.41118 -348.41118 0.52224251 2.1009411 0.57706877 -1.1112823 -348.41118 0 989800 -348.41119 -348.41119 -0.13844597 0.55325502 2.3335353 -3.3021282 -348.41119 0 989900 -348.41119 -348.41119 1.1889652 0.58780542 0.82170821 2.157382 -348.41119 0 990000 -348.41119 -348.41119 -0.017729996 0.024966927 -0.02486943 -0.053287485 -348.41119 0 990100 -348.41119 -348.41119 0.03301595 0.041378569 -0.020351481 0.078020763 -348.41119 0 990200 -348.41119 -348.41119 0.029596096 0.040370564 0.015445428 0.032972298 -348.41119 0 990300 -348.41119 -348.41119 0.0041448965 -0.018327858 0.033387286 -0.0026247383 -348.41119 0 990400 -348.41119 -348.41119 0.00056255058 -0.0044977062 0.0021028562 0.0040825017 -348.41119 0 990500 -348.41119 -348.41119 -0.00035111829 -0.0010369048 -0.0014156786 0.0013992285 -348.41119 0 990600 -348.41119 -348.41119 -0.00013244727 -0.0010792763 -0.0009455195 0.001627454 -348.41119 0 990700 -348.41119 -348.41119 4.5266876e-05 3.9276612e-05 4.8355471e-05 4.8168545e-05 -348.41119 0 990800 -348.41119 -348.41119 1.1594825e-07 2.0203978e-08 1.5321756e-07 1.7442321e-07 -348.41119 0 990861 -348.41119 -348.41119 6.7846793e-09 4.9280696e-09 1.1783714e-08 3.6422542e-09 -348.41119 0 Loop time of 39.456 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.410971419 -348.411188224 -348.411188224 Force two-norm initial, final = 0.787958 1.71911e-11 Force max component initial, final = 0.558837 1.44197e-11 Final line search alpha, max atom move = 1 1.44197e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.018 | 37.018 | 37.018 | 0.0 | 93.82 Neigh | 0.090734 | 0.090734 | 0.090734 | 0.0 | 0.23 Comm | 0.5023 | 0.5023 | 0.5023 | 0.0 | 1.27 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.043269 | 0.043269 | 0.043269 | 0.0 | 0.11 Other | | 1.801 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 990861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990861 -348.37363 -348.37363 62.130822 381.00997 -443.30178 248.68427 -348.37363 0 990900 -348.37419 -348.37419 -2.5465459 2.8486883 -4.8382027 -5.6501232 -348.37419 0 991000 -348.37421 -348.37421 -5.2669822 -6.7009841 -8.5382782 -0.56168439 -348.37421 0 991100 -348.37421 -348.37421 0.4660293 2.7488168 -0.096180062 -1.2545488 -348.37421 0 991200 -348.37422 -348.37422 1.0166173 -0.87578076 5.0515365 -1.1259039 -348.37422 0 991300 -348.37422 -348.37422 0.014285321 0.014510721 0.029823605 -0.0014783628 -348.37422 0 991400 -348.37422 -348.37422 -0.028650975 -0.048772815 0.033844991 -0.0710251 -348.37422 0 991469 -348.37422 -348.37422 0.0051405536 0.017286062 0.018528222 -0.020392623 -348.37422 0 Loop time of 20.5318 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.373626884 -348.374216363 -348.374216363 Force two-norm initial, final = 0.78285 4.48876e-05 Force max component initial, final = 0.542286 2.49446e-05 Final line search alpha, max atom move = 1 2.49446e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 90.00 Neigh | 0.97447 | 0.97447 | 0.97447 | 0.0 | 4.75 Comm | 0.46145 | 0.46145 | 0.46145 | 0.0 | 2.25 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.0013168 | 0.0013168 | 0.0013168 | 0.0 | 0.01 Other | | 0.6149 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 110 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991469 -348.29354 -348.29354 131.09907 275.08495 -413.90836 532.12063 -348.29354 0 991500 -348.29534 -348.29534 35.461983 24.608742 84.568905 -2.791698 -348.29534 0 991600 -348.29551 -348.29551 -6.2833851 -6.0568885 -7.0235179 -5.769749 -348.29551 0 991700 -348.29551 -348.29551 -1.3018369 -4.8048692 -1.3867257 2.2860841 -348.29551 0 991800 -348.29551 -348.29551 0.0046865464 0.38621425 -0.72353748 0.35138287 -348.29551 0 991900 -348.29551 -348.29551 -0.032433749 -0.034811987 0.0083452826 -0.070834543 -348.29551 0 992000 -348.29551 -348.29551 0.0019721472 0.0016857982 0.0028415348 0.0013891088 -348.29551 0 992100 -348.29551 -348.29551 0.004506293 0.012380135 -0.00043691879 0.001575663 -348.29551 0 992200 -348.29551 -348.29551 2.8217116e-05 6.637312e-05 -7.5207671e-06 2.5798994e-05 -348.29551 0 992300 -348.29551 -348.29551 -7.6431558e-09 -6.2512202e-08 -6.0078711e-08 9.9661446e-08 -348.29551 0 992400 -348.29551 -348.29551 -5.7218213e-09 -1.6579535e-08 -3.7023561e-09 3.1164268e-09 -348.29551 0 992491 -348.29551 -348.29551 4.5663746e-10 3.3933692e-09 7.620212e-09 -9.6436688e-09 -348.29551 0 Loop time of 33.5946 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.293540983 -348.29551161 -348.29551161 Force two-norm initial, final = 0.912401 1.56996e-11 Force max component initial, final = 0.650977 1.17963e-11 Final line search alpha, max atom move = 1 1.17963e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.997 | 30.997 | 30.997 | 0.0 | 92.27 Neigh | 0.4942 | 0.4942 | 0.4942 | 0.0 | 1.47 Comm | 0.71281 | 0.71281 | 0.71281 | 0.0 | 2.12 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.042775 | 0.042775 | 0.042775 | 0.0 | 0.13 Other | | 1.347 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 992491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992491 -348.17275 -348.17275 200.70208 148.98411 -368.12446 821.24661 -348.17275 0 992500 -348.1761 -348.1761 -64.479718 -94.040117 58.79075 -158.18979 -348.1761 0 992600 -348.17704 -348.17704 -0.61711447 -2.9379933 1.5492766 -0.46262674 -348.17704 0 992700 -348.17704 -348.17704 -1.1367959 -2.3065061 0.30446426 -1.408346 -348.17704 0 992800 -348.17704 -348.17704 -1.6670045 -1.6646284 -3.0031389 -0.33324619 -348.17704 0 992900 -348.17705 -348.17705 0.34467072 0.52115051 1.2038355 -0.69097383 -348.17705 0 993000 -348.17705 -348.17705 -0.048522774 -0.042090279 -0.054951666 -0.048526375 -348.17705 0 993100 -348.17705 -348.17705 -0.044152855 0.020428484 -0.057200685 -0.095686366 -348.17705 0 993175 -348.17705 -348.17705 0.0031848204 0.00055153271 -0.0075170072 0.016519936 -348.17705 0 Loop time of 22.734 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.172748355 -348.177045074 -348.177045074 Force two-norm initial, final = 1.15583 2.76143e-05 Force max component initial, final = 1.00481 2.02089e-05 Final line search alpha, max atom move = 1 2.02089e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.664 | 20.664 | 20.664 | 0.0 | 90.90 Neigh | 0.65329 | 0.65329 | 0.65329 | 0.0 | 2.87 Comm | 0.35768 | 0.35768 | 0.35768 | 0.0 | 1.57 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.042219 | 0.042219 | 0.042219 | 0.0 | 0.19 Other | | 1.016 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 993175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993175 -348.01877 -348.01877 260.18022 17.077929 -313.33742 1076.8001 -348.01877 0 993200 -348.02511 -348.02511 44.31705 14.686985 69.973055 48.291111 -348.02511 0 993300 -348.02577 -348.02577 -50.503837 -37.909945 -87.753586 -25.847979 -348.02577 0 993400 -348.02578 -348.02578 -0.42260243 -0.35055327 -0.19772197 -0.71953206 -348.02578 0 993500 -348.02579 -348.02579 -1.0700476 -1.2474955 -1.2863791 -0.67626807 -348.02579 0 993600 -348.02579 -348.02579 0.21572376 -0.31179656 0.48229518 0.47667266 -348.02579 0 993700 -348.02579 -348.02579 0.073131656 0.022588865 -0.054291315 0.25109742 -348.02579 0 993800 -348.02579 -348.02579 -0.031608041 -0.0089121763 0.085602098 -0.17151404 -348.02579 0 993878 -348.02579 -348.02579 0.0010393588 -0.0037861914 -0.0044424875 0.011346755 -348.02579 0 Loop time of 23.6774 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.018771248 -348.025785508 -348.025785508 Force two-norm initial, final = 1.4266 2.46443e-05 Force max component initial, final = 1.31775 1.38829e-05 Final line search alpha, max atom move = 1 1.38829e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.292 | 21.292 | 21.292 | 0.0 | 89.93 Neigh | 1.0232 | 1.0232 | 1.0232 | 0.0 | 4.32 Comm | 0.35916 | 0.35916 | 0.35916 | 0.0 | 1.52 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.08 Other | | 0.9847 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 993878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993878 -347.84252 -347.84252 302.72687 -103.90302 -256.39649 1268.4801 -347.84252 0 993900 -347.85104 -347.85104 12.995299 -38.120378 48.314175 28.792101 -347.85104 0 994000 -347.85187 -347.85187 -7.3506829 4.1305118 -3.7036351 -22.478925 -347.85187 0 994100 -347.85188 -347.85188 0.10561384 1.6420964 -2.111617 0.78636218 -347.85188 0 994200 -347.85188 -347.85188 -0.5798259 0.14838494 -3.2042789 1.3164162 -347.85188 0 994300 -347.85188 -347.85188 0.48761458 0.50427823 0.14817881 0.81038671 -347.85188 0 994400 -347.85188 -347.85188 0.1430925 0.14215682 -0.057083295 0.34420398 -347.85188 0 994500 -347.85188 -347.85188 -0.10392159 -0.1224391 -0.1647969 -0.024528776 -347.85188 0 994600 -347.85188 -347.85188 -0.20723163 -0.42626577 0.1628906 -0.35831973 -347.85188 0 994700 -347.85188 -347.85188 0.0019606669 0.0076988239 -0.0020219073 0.00020508404 -347.85188 0 994765 -347.85188 -347.85188 0.013356812 -0.006154772 0.037950416 0.0082747911 -347.85188 0 Loop time of 29.1445 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.842522158 -347.851876176 -347.851876176 Force two-norm initial, final = 1.65261 4.87275e-05 Force max component initial, final = 1.55274 4.64734e-05 Final line search alpha, max atom move = 1 4.64734e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.003 | 27.003 | 27.003 | 0.0 | 92.65 Neigh | 0.40229 | 0.40229 | 0.40229 | 0.0 | 1.38 Comm | 0.52859 | 0.52859 | 0.52859 | 0.0 | 1.81 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022306 | 0.022306 | 0.022306 | 0.0 | 0.08 Other | | 1.188 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52148 ave 52148 max 52148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52148 Ave neighs/atom = 449.552 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 : 994765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994765 -347.65565 -347.65565 328.38523 -199.58475 -202.48553 1387.226 -347.65565 0 994800 -347.66578 -347.66578 -0.49106727 -26.237482 -17.010139 41.774419 -347.66578 0 994900 -347.66641 -347.66641 -10.327129 -4.1892687 -16.288226 -10.503893 -347.66641 0 995000 -347.66641 -347.66641 0.41718041 -3.0859238 2.8057677 1.5316973 -347.66641 0 995100 -347.66641 -347.66641 -1.1601798 -0.89620335 -2.2317858 -0.35255026 -347.66641 0 995200 -347.66641 -347.66641 -0.014080537 -0.15099642 0.25806739 -0.14931258 -347.66641 0 995279 -347.66641 -347.66641 0.0093100344 0.00845632 0.022873026 -0.0033992431 -347.66641 0 Loop time of 17.7933 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 = -347.655649444 -347.66641128 -347.66641128 Force two-norm initial, final = 1.80163 3.52302e-05 Force max component initial, final = 1.69863 2.80181e-05 Final line search alpha, max atom move = 1 2.80181e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 87.10 Neigh | 1.0267 | 1.0267 | 1.0267 | 0.0 | 5.77 Comm | 0.34929 | 0.34929 | 0.34929 | 0.0 | 1.96 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.9186 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 995279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995279 -347.46857 -347.46857 335.54628 -266.7233 -154.99966 1428.3618 -347.46857 0 995300 -347.47825 -347.47825 -382.72494 -357.71825 -332.72116 -457.73542 -347.47825 0 995400 -347.47957 -347.47957 -4.2809884 10.804643 -6.190192 -17.457416 -347.47957 0 995500 -347.47962 -347.47962 0.71201724 2.4475498 0.14224572 -0.45374379 -347.47962 0 995600 -347.47962 -347.47962 0.10154023 0.67444191 -0.30642887 -0.063392356 -347.47962 0 995700 -347.47962 -347.47962 0.11034083 0.18252378 -0.17694222 0.32544093 -347.47962 0 995800 -347.47962 -347.47962 -0.18194697 -0.15783572 -0.089599426 -0.29840577 -347.47962 0 995900 -347.47962 -347.47962 0.1225143 0.14665637 0.16996075 0.050925786 -347.47962 0 996000 -347.47962 -347.47962 -0.10675679 -0.079012259 -0.1647239 -0.076534199 -347.47962 0 996100 -347.47962 -347.47962 0.0079389338 0.011490199 0.0027490426 0.0095775594 -347.47962 0 996200 -347.47962 -347.47962 0.00023386085 0.0015654726 -0.0028926455 0.0020287554 -347.47962 0 996300 -347.47962 -347.47962 9.8975325e-05 -3.6922967e-05 0.00010862091 0.00022522803 -347.47962 0 996320 -347.47962 -347.47962 -6.1944419e-06 -1.9928091e-05 -1.510058e-05 1.6445346e-05 -347.47962 0 Loop time of 34.8526 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.468574677 -347.479624388 -347.479624388 Force two-norm initial, final = 1.85774 6.01681e-08 Force max component initial, final = 1.74964 2.4425e-08 Final line search alpha, max atom move = 1 2.4425e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.487 | 31.487 | 31.487 | 0.0 | 90.34 Neigh | 1.1876 | 1.1876 | 1.1876 | 0.0 | 3.41 Comm | 0.65234 | 0.65234 | 0.65234 | 0.0 | 1.87 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.01 Other | | 1.523 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 996320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996320 -347.28964 -347.28964 323.75796 -308.25684 -117.27582 1396.8065 -347.28964 0 996400 -347.29986 -347.29986 -1.4557402 5.5175025 -3.8916181 -5.9931049 -347.29986 0 996500 -347.29995 -347.29995 1.9124882 3.6831334 -1.8770063 3.9313374 -347.29995 0 996600 -347.29995 -347.29995 -1.3296038 -2.5591322 -0.12772258 -1.3019566 -347.29995 0 996700 -347.29995 -347.29995 0.18741441 0.22147544 -0.0076285612 0.34839635 -347.29995 0 996800 -347.29995 -347.29995 -0.37961523 -0.65717028 0.46808871 -0.94976411 -347.29995 0 996900 -347.29995 -347.29995 0.0016399928 -0.012455488 -0.054689161 0.072064627 -347.29995 0 997000 -347.29995 -347.29995 -0.063570798 -0.10350947 0.0033767552 -0.090579683 -347.29995 0 997100 -347.29995 -347.29995 -1.1818084e-05 1.8324848e-05 -3.7741012e-05 -1.6038089e-05 -347.29995 0 997173 -347.29995 -347.29995 -1.6571954e-07 -1.6722869e-06 -4.2418925e-06 5.4170208e-06 -347.29995 0 Loop time of 28.2105 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.289639961 -347.299952069 -347.299952069 Force two-norm initial, final = 1.82334 8.70755e-09 Force max component initial, final = 1.71164 6.63696e-09 Final line search alpha, max atom move = 1 6.63696e-09 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.953 | 25.953 | 25.953 | 0.0 | 92.00 Neigh | 0.92597 | 0.92597 | 0.92597 | 0.0 | 3.28 Comm | 0.33383 | 0.33383 | 0.33383 | 0.0 | 1.18 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.06 Other | | 0.9788 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 997173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997173 -347.28562 -347.28562 24.673003 0.80899553 -34.593639 107.80365 -347.28562 0 997200 -347.28567 -347.28567 -7.1377456 -5.1085251 -1.7333955 -14.571316 -347.28567 0 997300 -347.28568 -347.28568 -1.9994174 1.1066809 -0.88033595 -6.2245971 -347.28568 0 997400 -347.28568 -347.28568 -0.036218765 -0.38453082 0.068142983 0.20773155 -347.28568 0 997500 -347.28568 -347.28568 -0.023970028 -0.1471997 -0.13963123 0.21492084 -347.28568 0 997600 -347.28568 -347.28568 0.012899447 -0.020292281 0.011269242 0.047721379 -347.28568 0 997700 -347.28568 -347.28568 -0.014599201 -0.010455985 -0.00019677004 -0.033144848 -347.28568 0 997800 -347.28568 -347.28568 -6.8977933e-05 4.6935027e-05 4.64212e-05 -0.00030029003 -347.28568 0 997900 -347.28568 -347.28568 -4.1405782e-06 -1.1985527e-05 -1.7410196e-05 1.6973989e-05 -347.28568 0 998000 -347.28568 -347.28568 -3.9631726e-08 -7.4265058e-08 -3.0576187e-08 -1.4053932e-08 -347.28568 0 998100 -347.28568 -347.28568 1.2288575e-09 8.6903487e-10 2.2768111e-09 5.407265e-10 -347.28568 0 998108 -347.28568 -347.28568 -1.0352241e-09 -5.1593405e-10 -6.4627305e-10 -1.9434653e-09 -347.28568 0 Loop time of 30.2715 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.285616328 -347.285680291 -347.285680291 Force two-norm initial, final = 0.143571 5.53349e-12 Force max component initial, final = 0.132153 2.38241e-12 Final line search alpha, max atom move = 1 2.38241e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.263 | 28.263 | 28.263 | 0.0 | 93.36 Neigh | 0.26104 | 0.26104 | 0.26104 | 0.0 | 0.86 Comm | 0.34183 | 0.34183 | 0.34183 | 0.0 | 1.13 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.018334 | 0.018334 | 0.018334 | 0.0 | 0.06 Other | | 1.387 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 998108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998108 -347.10948 -347.10948 304.11354 -317.99798 -91.775796 1322.1144 -347.10948 0 998200 -347.11846 -347.11846 -2.766328 -7.2324147 21.907529 -22.974098 -347.11846 0 998300 -347.1185 -347.1185 -0.90972965 -2.0855285 1.7585301 -2.4021905 -347.1185 0 998400 -347.1185 -347.1185 -1.7322711 -3.130023 -0.3147774 -1.7520128 -347.1185 0 998500 -347.1185 -347.1185 0.14630884 0.53521284 -0.099190058 0.0029037437 -347.1185 0 998600 -347.1185 -347.1185 -0.0070033327 -0.01176051 0.0057685448 -0.015018033 -347.1185 0 998700 -347.1185 -347.1185 0.00079150559 0.00058126728 0.00065529823 0.0011379513 -347.1185 0 998800 -347.1185 -347.1185 1.1511351e-07 -2.6474741e-07 1.0162294e-06 -4.0614148e-07 -347.1185 0 998900 -347.1185 -347.1185 7.8305634e-08 9.5822956e-08 1.1623435e-07 2.2859599e-08 -347.1185 0 999000 -347.1185 -347.1185 -6.5444094e-09 -2.2345284e-09 -1.5488856e-08 -1.9098435e-09 -347.1185 0 999048 -347.1185 -347.1185 1.5553761e-09 -1.8490937e-09 -3.195692e-10 6.8347913e-09 -347.1185 0 Loop time of 31.1565 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.109475805 -347.118500028 -347.118500028 Force two-norm initial, final = 1.73029 9.40584e-12 Force max component initial, final = 1.62079 8.37777e-12 Final line search alpha, max atom move = 1 8.37777e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.697 | 28.697 | 28.697 | 0.0 | 92.11 Neigh | 0.80094 | 0.80094 | 0.80094 | 0.0 | 2.57 Comm | 0.42604 | 0.42604 | 0.42604 | 0.0 | 1.37 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.038687 | 0.038687 | 0.038687 | 0.0 | 0.12 Other | | 1.193 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51905 ave 51905 max 51905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51905 Ave neighs/atom = 447.457 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 : 999048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999048 -346.96253 -346.96253 272.22832 -306.54107 -66.691449 1189.9175 -346.96253 0 999100 -346.96952 -346.96952 5.7233916 40.483247 23.992083 -47.305155 -346.96952 0 999200 -346.96973 -346.96973 0.95725738 -1.9008553 4.1992409 0.5733866 -346.96973 0 999300 -346.96973 -346.96973 -2.4944749 -2.2220308 -0.28457954 -4.9768144 -346.96973 0 999400 -346.96973 -346.96973 -1.3882806 -1.2462139 -0.36996251 -2.5486654 -346.96973 0 999500 -346.96973 -346.96973 0.20309289 -0.15872822 0.32361834 0.44438855 -346.96973 0 999600 -346.96973 -346.96973 -0.067391521 -0.068910888 -0.1498337 0.016570025 -346.96973 0 999700 -346.96973 -346.96973 0.014179884 -0.0083200261 -0.0015813629 0.05244104 -346.96973 0 999800 -346.96973 -346.96973 -0.019472435 -0.016180911 -0.027951812 -0.014284582 -346.96973 0 999900 -346.96973 -346.96973 -0.0092207665 -0.0040630414 -0.018912671 -0.0046865876 -346.96973 0 1000000 -346.96973 -346.96973 -0.025772992 -0.023943417 -0.0366649 -0.01671066 -346.96973 0 1000100 -346.96973 -346.96973 -0.0039754706 -0.011446736 -0.00092814381 0.00044846761 -346.96973 0 1000200 -346.96973 -346.96973 -0.000193061 -0.00027928665 -0.00036027054 6.0374192e-05 -346.96973 0 1000217 -346.96973 -346.96973 -0.00064301821 -2.4224614e-05 -0.00074961383 -0.0011552162 -346.96973 0 Loop time of 38.4841 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.962527828 -346.969734982 -346.969734982 Force two-norm initial, final = 1.56146 1.71861e-06 Force max component initial, final = 1.45928 1.41658e-06 Final line search alpha, max atom move = 1 1.41658e-06 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.029 | 36.029 | 36.029 | 0.0 | 93.62 Neigh | 0.7634 | 0.7634 | 0.7634 | 0.0 | 1.98 Comm | 0.45476 | 0.45476 | 0.45476 | 0.0 | 1.18 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.06 Other | | 1.214 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1000217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000217 -346.83703 -346.83703 234.4823 -277.21559 -47.777003 1028.4395 -346.83703 0 1000300 -346.84234 -346.84234 -5.4257954 -6.8670258 -10.280035 0.86967464 -346.84234 0 1000400 -346.84236 -346.84236 0.55657533 2.3246729 -1.0847306 0.42978372 -346.84236 0 1000500 -346.84236 -346.84236 0.017242778 -1.7496758 2.8729835 -1.0715793 -346.84236 0 1000600 -346.84236 -346.84236 0.049055629 0.23467925 0.24990625 -0.33741861 -346.84236 0 1000700 -346.84236 -346.84236 -0.030565696 -0.052458103 -0.025220373 -0.014018611 -346.84236 0 1000800 -346.84236 -346.84236 0.00086689872 -0.00012398809 0.00060487334 0.0021198109 -346.84236 0 1000900 -346.84236 -346.84236 5.3518375e-05 1.5102882e-05 4.531654e-05 0.0001001357 -346.84236 0 1001000 -346.84236 -346.84236 -3.0324308e-09 6.0734261e-10 -8.4902895e-09 -1.2143454e-09 -346.84236 0 1001082 -346.84236 -346.84236 -5.9250469e-09 -2.189908e-08 9.4692381e-09 -5.345299e-09 -346.84236 0 Loop time of 28.4507 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.837034809 -346.842364721 -346.842364721 Force two-norm initial, final = 1.35229 3.06526e-11 Force max component initial, final = 1.26168 2.68776e-11 Final line search alpha, max atom move = 1 2.68776e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.023 | 26.023 | 26.023 | 0.0 | 91.47 Neigh | 0.73562 | 0.73562 | 0.73562 | 0.0 | 2.59 Comm | 0.36552 | 0.36552 | 0.36552 | 0.0 | 1.28 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 1.325 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001082 -346.73468 -346.73468 193.35076 -232.95826 -32.832253 845.84278 -346.73468 0 1001100 -346.73779 -346.73779 88.401252 127.50389 79.268984 58.430879 -346.73779 0 1001200 -346.73826 -346.73826 1.1639812 8.7066189 4.3953573 -9.6100325 -346.73826 0 1001300 -346.73827 -346.73827 -2.1302661 -2.0329648 0.49249078 -4.8503243 -346.73827 0 1001400 -346.73827 -346.73827 0.20718397 1.2613808 0.47047012 -1.1102991 -346.73827 0 1001489 -346.73827 -346.73827 0.00607974 0.0053933349 0.020126632 -0.0072807465 -346.73827 0 Loop time of 13.7632 on 1 procs for 407 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.734678484 -346.738266189 -346.738266189 Force two-norm initial, final = 1.11319 3.40042e-05 Force max component initial, final = 1.03799 2.47037e-05 Final line search alpha, max atom move = 1 2.47037e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 88.66 Neigh | 0.67068 | 0.67068 | 0.67068 | 0.0 | 4.87 Comm | 0.29009 | 0.29009 | 0.29009 | 0.0 | 2.11 Output | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.15 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.01 Other | | 0.5787 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1001489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001489 -346.65648 -346.65648 146.75747 -185.5509 -22.829425 648.65273 -346.65648 0 1001500 -346.65816 -346.65816 -22.449346 -30.75212 -32.00208 -4.5938365 -346.65816 0 1001600 -346.65859 -346.65859 0.89283744 5.5853889 -5.7764348 2.8695582 -346.65859 0 1001700 -346.65859 -346.65859 0.70239393 -0.40660023 2.7912112 -0.27742918 -346.65859 0 1001800 -346.65859 -346.65859 -0.46731941 -0.77241322 0.33249134 -0.96203634 -346.65859 0 1001900 -346.65859 -346.65859 -0.018084558 -0.083292792 0.25083388 -0.22179477 -346.65859 0 1002000 -346.65859 -346.65859 0.034188744 0.19007933 -0.21456593 0.12705284 -346.65859 0 1002100 -346.65859 -346.65859 8.6576465e-05 0.0060144895 0.0027351799 -0.00848994 -346.65859 0 1002200 -346.65859 -346.65859 0.00033496785 0.00063431766 1.3038407e-05 0.00035754749 -346.65859 0 1002233 -346.65859 -346.65859 0.00025241079 0.0051044388 -0.0042264309 -0.0001207755 -346.65859 0 Loop time of 24.4072 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.656481701 -346.65859423 -346.65859423 Force two-norm initial, final = 0.855751 8.18476e-06 Force max component initial, final = 0.796212 6.26739e-06 Final line search alpha, max atom move = 1 6.26739e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.68 | 22.68 | 22.68 | 0.0 | 92.92 Neigh | 0.35425 | 0.35425 | 0.35425 | 0.0 | 1.45 Comm | 0.34042 | 0.34042 | 0.34042 | 0.0 | 1.39 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0015945 | 0.0015945 | 0.0015945 | 0.0 | 0.01 Other | | 1.031 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 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 : 1002233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002233 -346.603 -346.603 99.769521 -130.11488 -15.17846 444.6019 -346.603 0 1002300 -346.60398 -346.60398 -3.8933514 11.855202 2.551289 -26.086545 -346.60398 0 1002400 -346.604 -346.604 -0.43872607 0.30538023 0.47828055 -2.099839 -346.604 0 1002500 -346.604 -346.604 -0.085687342 -0.50670499 -1.5459106 1.7955535 -346.604 0 1002600 -346.604 -346.604 0.38177926 0.13764093 0.1142959 0.89340095 -346.604 0 1002700 -346.604 -346.604 -0.0057322223 -0.0011914431 -0.0084516155 -0.0075536082 -346.604 0 1002800 -346.604 -346.604 -0.00028718905 0.010150287 -0.020759961 0.0097481073 -346.604 0 1002900 -346.604 -346.604 0.00059959964 0.0012486434 -0.0009603068 0.0015104623 -346.604 0 1003000 -346.604 -346.604 -7.240866e-07 8.131312e-06 9.2206751e-06 -1.9524247e-05 -346.604 0 1003016 -346.604 -346.604 -1.6408238e-07 -1.1383601e-07 -1.8565576e-07 -1.9275537e-07 -346.604 0 Loop time of 26.0046 on 1 procs for 783 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 = -346.603001052 -346.604003231 -346.604003231 Force two-norm initial, final = 0.587566 8.19142e-10 Force max component initial, final = 0.545851 2.36646e-10 Final line search alpha, max atom move = 1 2.36646e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.3 | 24.3 | 24.3 | 0.0 | 93.45 Neigh | 0.45904 | 0.45904 | 0.45904 | 0.0 | 1.77 Comm | 0.28373 | 0.28373 | 0.28373 | 0.0 | 1.09 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.062912 | 0.062912 | 0.062912 | 0.0 | 0.24 Other | | 0.8985 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1003016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003016 -346.57454 -346.57454 53.998847 -68.60456 -6.347912 236.94901 -346.57454 0 1003100 -346.57484 -346.57484 -2.4295421 -2.4286961 2.9204123 -7.7803425 -346.57484 0 1003200 -346.57484 -346.57484 -0.40170982 -1.7521661 -0.6201623 1.1671989 -346.57484 0 1003300 -346.57484 -346.57484 -0.71981474 -0.35683765 -0.7833386 -1.019268 -346.57484 0 1003400 -346.57484 -346.57484 -0.42910554 -0.71152315 -0.92747229 0.35167882 -346.57484 0 1003500 -346.57484 -346.57484 -0.055214454 -0.073137184 -0.060714374 -0.031791803 -346.57484 0 1003600 -346.57484 -346.57484 -0.005449624 -0.0059744675 -0.0039111587 -0.0064632457 -346.57484 0 1003700 -346.57484 -346.57484 0.0081031073 0.0076644874 -0.013866822 0.030511656 -346.57484 0 1003800 -346.57484 -346.57484 8.6405065e-07 0.00024256476 -0.00022344527 -1.6527337e-05 -346.57484 0 1003900 -346.57484 -346.57484 8.3122714e-09 -6.3529096e-09 1.7196575e-08 1.4093149e-08 -346.57484 0 1003926 -346.57484 -346.57484 -7.3668796e-08 -2.1629434e-08 -1.3432378e-07 -6.5053177e-08 -346.57484 0 Loop time of 30.0397 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 = -346.574544606 -346.574843229 -346.574843229 Force two-norm initial, final = 0.313249 1.92654e-10 Force max component initial, final = 0.29095 1.64946e-10 Final line search alpha, max atom move = 1 1.64946e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.793 | 27.793 | 27.793 | 0.0 | 92.52 Neigh | 0.30465 | 0.30465 | 0.30465 | 0.0 | 1.01 Comm | 0.45078 | 0.45078 | 0.45078 | 0.0 | 1.50 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.07 Other | | 1.468 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1003926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003926 -346.57122 -346.57122 7.3491917 -8.6381385 0.33429421 30.35142 -346.57122 0 1004000 -346.57125 -346.57125 -0.88903804 -2.7530891 -1.0320725 1.1180475 -346.57125 0 1004100 -346.57125 -346.57125 0.17841176 -1.1392827 1.4408229 0.233695 -346.57125 0 1004200 -346.57125 -346.57125 -0.0058480868 -0.68719475 0.072709063 0.59694143 -346.57125 0 1004300 -346.57125 -346.57125 -0.097815431 0.025231052 -0.029076568 -0.28960078 -346.57125 0 1004400 -346.57125 -346.57125 0.26358974 0.1742232 0.26274682 0.3537992 -346.57125 0 1004500 -346.57125 -346.57125 0.058597887 0.074932246 0.08985287 0.011008545 -346.57125 0 1004600 -346.57125 -346.57125 -0.020329799 -0.013572558 -0.010079169 -0.03733767 -346.57125 0 1004700 -346.57125 -346.57125 0.00070659663 0.00050363923 0.00015109188 0.0014650588 -346.57125 0 1004800 -346.57125 -346.57125 -1.3398244e-08 1.1003683e-06 3.6973129e-07 -1.5102944e-06 -346.57125 0 1004900 -346.57125 -346.57125 1.5497562e-08 8.7154166e-09 1.786159e-08 1.991568e-08 -346.57125 0 1004930 -346.57125 -346.57125 2.8724061e-08 2.7603289e-08 3.1250618e-08 2.7318277e-08 -346.57125 0 Loop time of 32.4769 on 1 procs for 1004 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 = -346.571224029 -346.571245899 -346.571245899 Force two-norm initial, final = 0.044207 6.1784e-11 Force max component initial, final = 0.0372713 3.83758e-11 Final line search alpha, max atom move = 1 3.83758e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.444 | 30.444 | 30.444 | 0.0 | 93.74 Neigh | 0.17856 | 0.17856 | 0.17856 | 0.0 | 0.55 Comm | 0.49843 | 0.49843 | 0.49843 | 0.0 | 1.53 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.07 Other | | 1.333 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1004930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004930 -346.59305 -346.59305 -40.475843 51.007469 4.245495 -176.68049 -346.59305 0 1005000 -346.59321 -346.59321 -1.8528925 1.3988566 -8.8972346 1.9397006 -346.59321 0 1005100 -346.59322 -346.59322 -0.035092671 0.045212593 0.57460319 -0.7250938 -346.59322 0 1005200 -346.59322 -346.59322 1.3308951 3.092569 1.2203212 -0.32020489 -346.59322 0 1005300 -346.59322 -346.59322 -0.025413299 -0.059499907 0.024086976 -0.040826968 -346.59322 0 1005400 -346.59322 -346.59322 -0.014284657 0.0060722824 0.060789242 -0.10971549 -346.59322 0 1005500 -346.59322 -346.59322 -1.7852039e-05 7.3468072e-06 8.1306021e-07 -6.1715985e-05 -346.59322 0 1005600 -346.59322 -346.59322 3.4262751e-06 3.1074494e-06 2.4782179e-06 4.6931581e-06 -346.59322 0 1005700 -346.59322 -346.59322 -1.2941187e-08 -1.0914318e-09 -2.8448568e-08 -9.2835598e-09 -346.59322 0 1005743 -346.59322 -346.59322 9.6975596e-09 2.4531215e-09 1.3604723e-08 1.3034834e-08 -346.59322 0 Loop time of 26.8272 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.593045046 -346.593220483 -346.593220483 Force two-norm initial, final = 0.233741 2.55024e-11 Force max component initial, final = 0.216965 1.67059e-11 Final line search alpha, max atom move = 1 1.67059e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.537 | 24.537 | 24.537 | 0.0 | 91.46 Neigh | 0.62921 | 0.62921 | 0.62921 | 0.0 | 2.35 Comm | 0.59985 | 0.59985 | 0.59985 | 0.0 | 2.24 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0017526 | 0.0017526 | 0.0017526 | 0.0 | 0.01 Other | | 1.059 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1005743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005743 -346.63992 -346.63992 -84.195625 109.97154 12.680928 -375.23935 -346.63992 0 1005800 -346.64064 -346.64064 9.9332476 12.563788 2.8332449 14.40271 -346.64064 0 1005900 -346.64066 -346.64066 -1.1611975 -1.5426427 -2.1520758 0.211126 -346.64066 0 1006000 -346.64066 -346.64066 0.024506077 0.062678126 0.028021791 -0.017181687 -346.64066 0 1006100 -346.64066 -346.64066 0.0074846421 0.066096673 -0.17237265 0.1287299 -346.64066 0 1006159 -346.64066 -346.64066 -0.0052292944 0.034346486 -0.0051479032 -0.044886465 -346.64066 0 Loop time of 13.9483 on 1 procs for 416 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.639916601 -346.640661943 -346.640661943 Force two-norm initial, final = 0.495997 7.68311e-05 Force max component initial, final = 0.460769 5.51188e-05 Final line search alpha, max atom move = 1 5.51188e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 90.54 Neigh | 0.41518 | 0.41518 | 0.41518 | 0.0 | 2.98 Comm | 0.28484 | 0.28484 | 0.28484 | 0.0 | 2.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.6187 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006159 -346.71156 -346.71156 -129.34747 162.09761 17.902675 -568.04269 -346.71156 0 1006200 -346.71317 -346.71317 -3.7596188 -6.2932757 -24.842399 19.856819 -346.71317 0 1006300 -346.71327 -346.71327 1.2354715 1.374346 0.73629995 1.5957686 -346.71327 0 1006400 -346.71327 -346.71327 -0.90780303 -0.87802536 0.1067346 -1.9521183 -346.71327 0 1006500 -346.71327 -346.71327 1.7191746 2.8735255 1.4917247 0.7922737 -346.71327 0 1006600 -346.71327 -346.71327 -0.58400419 0.16617565 -0.49700192 -1.4211863 -346.71327 0 1006700 -346.71327 -346.71327 -0.059738819 -0.081764454 -0.19727269 0.099820682 -346.71327 0 1006800 -346.71327 -346.71327 -0.028702166 -0.1060554 -0.10721108 0.12715998 -346.71327 0 1006808 -346.71327 -346.71327 -0.071421 -0.11127111 -0.11783534 0.014843451 -346.71327 0 Loop time of 22.1819 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.71156176 -346.71327119 -346.71327119 Force two-norm initial, final = 0.749064 0.000200795 Force max component initial, final = 0.697435 0.000144656 Final line search alpha, max atom move = 1 0.000144656 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.889 | 19.889 | 19.889 | 0.0 | 89.66 Neigh | 0.99898 | 0.99898 | 0.99898 | 0.0 | 4.50 Comm | 0.49384 | 0.49384 | 0.49384 | 0.0 | 2.23 Output | 0.020633 | 0.020633 | 0.020633 | 0.0 | 0.09 Modify | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.01 Other | | 0.7783 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 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 : 1006808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006808 -346.80752 -346.80752 -171.48627 207.92425 26.664826 -749.04789 -346.80752 0 1006900 -346.81051 -346.81051 -0.69774181 -3.0543167 4.4074261 -3.4463349 -346.81051 0 1007000 -346.81053 -346.81053 0.65083143 0.0011559199 -0.57023494 2.5215733 -346.81053 0 1007100 -346.81054 -346.81054 0.34341202 -0.8388412 1.2310098 0.63806749 -346.81054 0 1007200 -346.81054 -346.81054 0.10895671 0.029223331 0.19409761 0.10354918 -346.81054 0 1007300 -346.81054 -346.81054 0.00059946191 -0.00041100817 -0.0031546166 0.0053640105 -346.81054 0 1007400 -346.81054 -346.81054 5.2945019e-05 -0.00064606905 -0.00022933971 0.0010342438 -346.81054 0 1007500 -346.81054 -346.81054 1.8236388e-05 -0.0002478688 0.0002560174 4.6560558e-05 -346.81054 0 1007600 -346.81054 -346.81054 -2.253515e-09 -1.0249966e-09 -1.3137595e-08 7.4020464e-09 -346.81054 0 1007700 -346.81054 -346.81054 -1.4377268e-08 -4.8519896e-09 -1.6761901e-08 -2.1517913e-08 -346.81054 0 1007800 -346.81054 -346.81054 5.2537358e-09 -7.1267263e-09 1.0883214e-08 1.200472e-08 -346.81054 0 1007806 -346.81054 -346.81054 1.4629155e-08 1.6064145e-08 1.8841248e-08 8.9820726e-09 -346.81054 0 Loop time of 32.7547 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.807521018 -346.810535299 -346.810535299 Force two-norm initial, final = 0.985992 3.2905e-11 Force max component initial, final = 0.919502 2.31244e-11 Final line search alpha, max atom move = 1 2.31244e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.978 | 29.978 | 29.978 | 0.0 | 91.52 Neigh | 0.63342 | 0.63342 | 0.63342 | 0.0 | 1.93 Comm | 0.53854 | 0.53854 | 0.53854 | 0.0 | 1.64 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.06 Other | | 1.586 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1007806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007806 -346.9269 -346.9269 -208.98026 247.71788 39.986603 -914.64525 -346.9269 0 1007900 -346.93144 -346.93144 -14.532735 -21.448652 -17.881366 -4.2681856 -346.93144 0 1008000 -346.93147 -346.93147 -4.3057182 -3.1023133 1.8375423 -11.652384 -346.93147 0 1008100 -346.93148 -346.93148 0.023903242 0.7443274 1.6791041 -2.3517218 -346.93148 0 1008200 -346.93148 -346.93148 1.0759132 3.7914741 0.099531264 -0.66326568 -346.93148 0 1008300 -346.93148 -346.93148 -0.0014316675 -0.039205624 0.024294793 0.010615829 -346.93148 0 1008400 -346.93148 -346.93148 0.0018441748 -0.0035398047 0.011943736 -0.002871407 -346.93148 0 1008500 -346.93148 -346.93148 5.9738991e-05 0.00062767959 -3.1768975e-05 -0.00041669364 -346.93148 0 1008600 -346.93148 -346.93148 -3.2106846e-09 1.9244853e-08 5.7656449e-09 -3.4642551e-08 -346.93148 0 1008652 -346.93148 -346.93148 4.0921691e-09 1.2379593e-07 -1.1636006e-07 4.840636e-09 -346.93148 0 Loop time of 28.4335 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.92689588 -346.931476109 -346.931476109 Force two-norm initial, final = 1.20253 2.11226e-10 Force max component initial, final = 1.12251 1.51866e-10 Final line search alpha, max atom move = 1 1.51866e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.674 | 25.674 | 25.674 | 0.0 | 90.29 Neigh | 1.0279 | 1.0279 | 1.0279 | 0.0 | 3.62 Comm | 0.5393 | 0.5393 | 0.5393 | 0.0 | 1.90 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 1.191 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1008652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008652 -347.06812 -347.06812 -243.64516 274.07187 55.645364 -1060.6527 -347.06812 0 1008700 -347.07417 -347.07417 42.033016 23.718076 132.52496 -30.143991 -347.07417 0 1008800 -347.07442 -347.07442 -8.855579 -15.670629 -5.6827369 -5.2133708 -347.07442 0 1008900 -347.07442 -347.07442 1.9582833 4.253479 0.69458714 0.92678377 -347.07442 0 1009000 -347.07442 -347.07442 -0.63153631 1.6984288 -1.6886887 -1.9043489 -347.07442 0 1009100 -347.07442 -347.07442 -0.010020306 -0.0084824423 -0.016601065 -0.0049774112 -347.07442 0 1009200 -347.07442 -347.07442 -0.00044453756 0.010751748 0.0052179946 -0.017303355 -347.07442 0 1009221 -347.07442 -347.07442 0.027868771 -0.01748495 0.026342754 0.07474851 -347.07442 0 Loop time of 19.3266 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.068123307 -347.074419741 -347.074419741 Force two-norm initial, final = 1.39126 0.000100026 Force max component initial, final = 1.30132 9.17175e-05 Final line search alpha, max atom move = 1 9.17175e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 90.00 Neigh | 0.79441 | 0.79441 | 0.79441 | 0.0 | 4.11 Comm | 0.25729 | 0.25729 | 0.25729 | 0.0 | 1.33 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.88 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009221 -347.22875 -347.22875 -272.4982 286.96789 75.800541 -1180.263 -347.22875 0 1009300 -347.23652 -347.23652 -4.4424155 -16.43087 -29.041299 32.144922 -347.23652 0 1009400 -347.23674 -347.23674 0.40895911 -0.65966436 6.410522 -4.5239803 -347.23674 0 1009500 -347.23674 -347.23674 0.22200834 -1.898702 -0.18922934 2.7539563 -347.23674 0 1009600 -347.23674 -347.23674 0.64764217 -0.072857718 1.0635229 0.95226137 -347.23674 0 1009700 -347.23674 -347.23674 -0.83176508 -0.82438237 -0.93093242 -0.73998044 -347.23674 0 1009800 -347.23674 -347.23674 -0.088115859 -0.011526218 -0.044756782 -0.20806458 -347.23674 0 1009900 -347.23674 -347.23674 -0.003441436 -0.0069552492 0.0097047791 -0.013073838 -347.23674 0 1010000 -347.23674 -347.23674 0.0020915603 -0.0038882763 0.0022626587 0.0079002985 -347.23674 0 1010100 -347.23674 -347.23674 -0.0026938325 -0.0013233817 -0.0039304058 -0.00282771 -347.23674 0 1010151 -347.23674 -347.23674 -0.00035184343 -0.0028389962 0.0009394219 0.00084404403 -347.23674 0 Loop time of 31.0667 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.228750797 -347.236741695 -347.236741695 Force two-norm initial, final = 1.5443 5.07869e-06 Force max component initial, final = 1.44758 3.48008e-06 Final line search alpha, max atom move = 1 3.48008e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.146 | 28.146 | 28.146 | 0.0 | 90.60 Neigh | 0.98876 | 0.98876 | 0.98876 | 0.0 | 3.18 Comm | 0.68102 | 0.68102 | 0.68102 | 0.0 | 2.19 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.01 Other | | 1.249 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010151 -347.40503 -347.40503 -293.49394 281.25474 102.15818 -1263.8947 -347.40503 0 1010200 -347.41401 -347.41401 19.147813 -12.901921 -10.058894 80.404255 -347.41401 0 1010300 -347.41444 -347.41444 -4.5972414 -10.51125 -5.4734543 2.1929801 -347.41444 0 1010400 -347.41446 -347.41446 -0.00096370074 2.4238575 -1.4203995 -1.0063491 -347.41446 0 1010500 -347.41446 -347.41446 -0.23905881 1.3341917 -0.62256436 -1.4288037 -347.41446 0 1010600 -347.41446 -347.41446 -0.044605613 -0.050119025 -0.10864452 0.024946707 -347.41446 0 1010700 -347.41446 -347.41446 -0.062760293 -0.087392849 -0.040195033 -0.060692998 -347.41446 0 1010800 -347.41446 -347.41446 -0.0019324357 -0.002532218 0.00056230137 -0.0038273904 -347.41446 0 1010860 -347.41446 -347.41446 -3.8550503e-05 0.006646124 -0.0091417533 0.0023799778 -347.41446 0 Loop time of 24.093 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.405028272 -347.414460904 -347.414460904 Force two-norm initial, final = 1.64918 1.42381e-05 Force max component initial, final = 1.54958 1.12044e-05 Final line search alpha, max atom move = 1 1.12044e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.478 | 21.478 | 21.478 | 0.0 | 89.14 Neigh | 1.1836 | 1.1836 | 1.1836 | 0.0 | 4.91 Comm | 0.34175 | 0.34175 | 0.34175 | 0.0 | 1.42 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 1.088 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1010860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010860 -347.59151 -347.59151 -304.7793 253.58009 136.63464 -1304.5526 -347.59151 0 1010900 -347.60086 -347.60086 121.15776 134.35379 88.999633 140.11986 -347.60086 0 1011000 -347.60178 -347.60178 -4.4443388 -24.440007 24.908193 -13.801203 -347.60178 0 1011100 -347.60186 -347.60186 -0.12041683 1.425897 -1.5723212 -0.2148263 -347.60186 0 1011200 -347.60186 -347.60186 0.49021808 1.4642123 -0.070547347 0.07698931 -347.60186 0 1011300 -347.60186 -347.60186 -0.12127302 0.066718962 -0.46373478 0.033196764 -347.60186 0 1011400 -347.60186 -347.60186 0.29705175 0.19446018 0.18314841 0.51354667 -347.60186 0 1011500 -347.60186 -347.60186 0.012025562 0.013575331 0.0033217211 0.019179634 -347.60186 0 1011600 -347.60186 -347.60186 0.00053224505 0.00038622825 0.00068238738 0.00052811951 -347.60186 0 1011700 -347.60186 -347.60186 1.0250365e-07 1.3598715e-07 1.4067411e-07 3.0849693e-08 -347.60186 0 1011748 -347.60186 -347.60186 2.9503816e-09 1.7323138e-09 3.7789634e-09 3.3398675e-09 -347.60186 0 Loop time of 30.4545 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.591513887 -347.601861803 -347.601861803 Force two-norm initial, final = 1.69749 9.6577e-12 Force max component initial, final = 1.59881 4.62971e-12 Final line search alpha, max atom move = 1 4.62971e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.282 | 27.282 | 27.282 | 0.0 | 89.58 Neigh | 1.3946 | 1.3946 | 1.3946 | 0.0 | 4.58 Comm | 0.52865 | 0.52865 | 0.52865 | 0.0 | 1.74 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022305 | 0.022305 | 0.022305 | 0.0 | 0.07 Other | | 1.226 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1011748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011748 -347.78079 -347.78079 -303.93102 200.99316 178.97706 -1291.7633 -347.78079 0 1011800 -347.79055 -347.79055 3.2020682 18.036955 27.979402 -36.410153 -347.79055 0 1011900 -347.79123 -347.79123 -0.27746586 0.35671696 -1.7022282 0.51311363 -347.79123 0 1012000 -347.79123 -347.79123 -6.7029936 -2.0685787 -9.9982551 -8.0421471 -347.79123 0 1012100 -347.79123 -347.79123 -0.21511661 0.054447975 -0.077067414 -0.62273038 -347.79123 0 1012200 -347.79124 -347.79124 0.20503104 0.043059401 0.27471204 0.29732167 -347.79124 0 1012300 -347.79124 -347.79124 0.017515845 0.087101984 -0.053795962 0.019241512 -347.79124 0 1012373 -347.79124 -347.79124 -0.026429331 -0.025177836 -0.070039272 0.015929114 -347.79124 0 Loop time of 21.4281 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 = -347.780793659 -347.79123512 -347.79123512 Force two-norm initial, final = 1.67774 9.48262e-05 Force max component initial, final = 1.58252 8.57714e-05 Final line search alpha, max atom move = 1 8.57714e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.097 | 19.097 | 19.097 | 0.0 | 89.12 Neigh | 1.0959 | 1.0959 | 1.0959 | 0.0 | 5.11 Comm | 0.41907 | 0.41907 | 0.41907 | 0.0 | 1.96 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.8141 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 117 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012373 -347.96338 -347.96338 -290.08403 121.00335 227.50931 -1218.7647 -347.96338 0 1012400 -347.97161 -347.97161 -103.52181 -70.875477 -290.9127 51.222741 -347.97161 0 1012500 -347.97274 -347.97274 0.13585847 26.502175 17.914662 -44.009262 -347.97274 0 1012600 -347.97292 -347.97292 -0.66052157 0.044856329 -1.9195019 -0.10691913 -347.97292 0 1012700 -347.97293 -347.97293 -1.7681644 0.32676708 -2.1044536 -3.5268068 -347.97293 0 1012800 -347.97293 -347.97293 0.057116314 -1.8718638 0.91222118 1.1309916 -347.97293 0 1012900 -347.97293 -347.97293 0.1732689 0.36478736 -0.21417801 0.36919734 -347.97293 0 1013000 -347.97293 -347.97293 0.016495062 0.040258851 0.12326314 -0.11403681 -347.97293 0 1013070 -347.97293 -347.97293 0.079994042 0.15167743 0.11648403 -0.02817933 -347.97293 0 Loop time of 24.9644 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.963380378 -347.972928982 -347.972928982 Force two-norm initial, final = 1.58462 0.00024597 Force max component initial, final = 1.49253 0.000185654 Final line search alpha, max atom move = 1 0.000185654 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 84.17 Neigh | 2.2981 | 2.2981 | 2.2981 | 0.0 | 9.21 Comm | 0.51942 | 0.51942 | 0.51942 | 0.0 | 2.08 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0015557 | 0.0015557 | 0.0015557 | 0.0 | 0.01 Other | | 1.133 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 230 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013070 -348.12834 -348.12834 -258.78121 17.599554 281.87771 -1075.8209 -348.12834 0 1013100 -348.13522 -348.13522 32.762347 13.051874 89.564703 -4.3295362 -348.13522 0 1013200 -348.13595 -348.13595 9.8973008 34.670321 -1.5646259 -3.4137933 -348.13595 0 1013300 -348.13601 -348.13601 0.75413881 1.8134576 0.028472843 0.42048599 -348.13601 0 1013400 -348.13601 -348.13601 0.47054317 0.54549175 -0.38162868 1.2477665 -348.13601 0 1013500 -348.13601 -348.13601 0.15209559 0.096898772 -0.15545065 0.51483865 -348.13601 0 1013600 -348.13601 -348.13601 -0.26162489 -0.42877619 -0.23751501 -0.11858346 -348.13601 0 1013700 -348.13601 -348.13601 -0.17933031 -0.15487022 -0.15158177 -0.23153894 -348.13601 0 1013800 -348.13601 -348.13601 -0.14300162 -0.16929488 0.15068788 -0.41039787 -348.13601 0 1013900 -348.13601 -348.13601 -0.046417335 -0.036578524 -0.036870368 -0.065803114 -348.13601 0 1014000 -348.13601 -348.13601 -0.030524977 -0.043391509 -0.043651078 -0.0045323445 -348.13601 0 1014100 -348.13601 -348.13601 -0.039479975 -0.055978104 -0.057427513 -0.0050343087 -348.13601 0 1014200 -348.13601 -348.13601 0.005869465 0.010281374 0.0029903147 0.0043367065 -348.13601 0 1014300 -348.13601 -348.13601 0.00020421812 0.0001241604 0.00022388922 0.00026460474 -348.13601 0 1014400 -348.13601 -348.13601 -8.3117637e-06 -8.606333e-06 -1.2794537e-05 -3.5344216e-06 -348.13601 0 1014500 -348.13601 -348.13601 1.6155972e-07 -4.0098332e-07 -7.9688703e-07 1.6825495e-06 -348.13601 0 1014560 -348.13601 -348.13601 -5.607829e-08 -7.0683371e-08 -5.6363538e-08 -4.1187962e-08 -348.13601 0 Loop time of 49.2667 on 1 procs for 1490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128341065 -348.136009135 -348.136009135 Force two-norm initial, final = 1.4148 1.28081e-10 Force max component initial, final = 1.31703 8.64974e-11 Final line search alpha, max atom move = 1 8.64974e-11 Iterations, force evaluations = 1490 2980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.172 | 45.172 | 45.172 | 0.0 | 91.69 Neigh | 1.0298 | 1.0298 | 1.0298 | 0.0 | 2.09 Comm | 0.81854 | 0.81854 | 0.81854 | 0.0 | 1.66 Output | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.00 Modify | 0.0031836 | 0.0031836 | 0.0031836 | 0.0 | 0.01 Other | | 2.242 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 Neighbor list builds = 121 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 : 1014560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014560 -348.26455 -348.26455 -210.06412 -102.14432 341.88699 -869.93503 -348.26455 0 1014600 -348.26944 -348.26944 -1.6557618 -18.348879 16.317392 -2.9357986 -348.26944 0 1014700 -348.26972 -348.26972 3.9390399 -0.31628292 17.938377 -5.804974 -348.26972 0 1014800 -348.26972 -348.26972 -0.74813753 -2.4325132 -1.8413101 2.0294108 -348.26972 0 1014900 -348.26973 -348.26973 -0.65834653 0.13215302 -1.0675432 -1.0396494 -348.26973 0 1015000 -348.26973 -348.26973 0.13005364 0.29633686 0.22007983 -0.12625579 -348.26973 0 1015100 -348.26973 -348.26973 -0.0054028385 0.023056802 0.094979427 -0.13424475 -348.26973 0 1015200 -348.26973 -348.26973 -0.00059602439 0.0019630348 -0.0017676495 -0.0019834584 -348.26973 0 1015300 -348.26973 -348.26973 -0.0018613151 -0.0016415727 -0.0023835136 -0.001558859 -348.26973 0 1015400 -348.26973 -348.26973 -3.948525e-08 2.5333944e-08 1.7759878e-08 -1.6154957e-07 -348.26973 0 1015432 -348.26973 -348.26973 -5.8684544e-09 2.9712932e-09 -6.8093337e-09 -1.3767323e-08 -348.26973 0 Loop time of 29.6469 on 1 procs for 872 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.264549884 -348.269727097 -348.269727097 Force two-norm initial, final = 1.19328 6.38677e-11 Force max component initial, final = 1.06467 1.68525e-11 Final line search alpha, max atom move = 1 1.68525e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 89.97 Neigh | 1.1951 | 1.1951 | 1.1951 | 0.0 | 4.03 Comm | 0.56893 | 0.56893 | 0.56893 | 0.0 | 1.92 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.08 Other | | 1.187 | | | 4.00 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: 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 = 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 : 1015432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015432 -348.36297 -348.36297 -151.42625 -228.93297 396.23005 -621.57583 -348.36297 0 1015500 -348.36559 -348.36559 8.9581619 -30.4887 -8.8281824 66.191368 -348.36559 0 1015600 -348.36571 -348.36571 -0.68153164 -2.8847307 -0.98817946 1.8283153 -348.36571 0 1015700 -348.36572 -348.36572 1.0854312 2.3612524 0.25173576 0.64330547 -348.36572 0 1015800 -348.36572 -348.36572 0.0049529389 0.10654896 0.11731457 -0.20900472 -348.36572 0 1015882 -348.36572 -348.36572 0.013321689 -0.018283479 -0.029038135 0.087286682 -348.36572 0 Loop time of 16.2258 on 1 procs for 450 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.362966787 -348.365719556 -348.365719556 Force two-norm initial, final = 0.971683 0.000117986 Force max component initial, final = 0.760543 0.000106818 Final line search alpha, max atom move = 1 0.000106818 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 84.29 Neigh | 1.6327 | 1.6327 | 1.6327 | 0.0 | 10.06 Comm | 0.24451 | 0.24451 | 0.24451 | 0.0 | 1.51 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.017354 | 0.017354 | 0.017354 | 0.0 | 0.11 Other | | 0.6548 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 182 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 : 1015882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015882 -348.41907 -348.41907 -84.77403 -344.2433 440.19509 -350.27388 -348.41907 0 1015900 -348.41993 -348.41993 -8.2397028 -27.327065 -6.9784527 9.5864094 -348.41993 0 1016000 -348.42008 -348.42008 -3.74556 -1.9653773 -6.5154482 -2.7558546 -348.42008 0 1016100 -348.42009 -348.42009 1.1208343 2.4160612 2.589256 -1.6428144 -348.42009 0 1016200 -348.42009 -348.42009 -0.61703533 -1.1203103 -1.3568296 0.62603397 -348.42009 0 1016300 -348.42009 -348.42009 -0.097619857 0.27748033 -0.20018576 -0.37015415 -348.42009 0 1016400 -348.42009 -348.42009 0.010130454 0.036866456 -0.016340951 0.009865857 -348.42009 0 1016417 -348.42009 -348.42009 0.030023373 -0.0047830001 0.019588458 0.075264659 -348.42009 0 Loop time of 17.9557 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 = -348.4190659 -348.420085972 -348.420085972 Force two-norm initial, final = 0.817593 0.000107131 Force max component initial, final = 0.538527 9.20856e-05 Final line search alpha, max atom move = 1 9.20856e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.215 | 16.215 | 16.215 | 0.0 | 90.30 Neigh | 0.53157 | 0.53157 | 0.53157 | 0.0 | 2.96 Comm | 0.34885 | 0.34885 | 0.34885 | 0.0 | 1.94 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.017541 | 0.017541 | 0.017541 | 0.0 | 0.10 Other | | 0.8427 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1016417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016417 -348.43419 -348.43419 -25.763133 -445.11678 465.18061 -97.353233 -348.43419 0 1016500 -348.43447 -348.43447 -3.8645832 -1.8827925 -3.7951223 -5.9158347 -348.43447 0 1016600 -348.43447 -348.43447 0.060978187 -1.1389702 -0.32780766 1.6497124 -348.43447 0 1016700 -348.43447 -348.43447 -1.1320368 -1.9727708 -1.1625616 -0.26077803 -348.43447 0 1016800 -348.43447 -348.43447 -0.016474293 -0.463558 0.44172633 -0.027591208 -348.43447 0 1016900 -348.43447 -348.43447 0.11251709 0.033156624 0.1385715 0.16582315 -348.43447 0 1017000 -348.43447 -348.43447 0.013635457 0.0028776688 0.0076810774 0.030347624 -348.43447 0 1017100 -348.43447 -348.43447 -0.034637643 -0.040808538 -0.030443522 -0.032660869 -348.43447 0 1017200 -348.43447 -348.43447 -6.9550211e-05 -0.00016872135 -3.1738571e-05 -8.1907129e-06 -348.43447 0 1017300 -348.43447 -348.43447 -9.0170937e-08 6.5715535e-09 -2.7026871e-07 -6.8156516e-09 -348.43447 0 1017335 -348.43447 -348.43447 -8.3506986e-09 -1.2687368e-08 -1.7793039e-08 5.4283114e-09 -348.43447 0 Loop time of 29.8441 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.434189806 -348.434468542 -348.434468542 Force two-norm initial, final = 0.79768 3.00041e-11 Force max component initial, final = 0.569045 2.17577e-11 Final line search alpha, max atom move = 1 2.17577e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.732 | 27.732 | 27.732 | 0.0 | 92.92 Neigh | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.74 Comm | 0.48762 | 0.48762 | 0.48762 | 0.0 | 1.63 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.063236 | 0.063236 | 0.063236 | 0.0 | 0.21 Other | | 1.339 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1017335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017335 -348.41508 -348.41508 32.639856 -500.4802 470.0279 128.37187 -348.41508 0 1017400 -348.41542 -348.41542 0.71764539 -0.083498794 0.2044096 2.0320254 -348.41542 0 1017500 -348.41542 -348.41542 0.17695901 0.35996863 0.49034819 -0.31943978 -348.41542 0 1017600 -348.41542 -348.41542 0.38344681 0.60772721 0.33429661 0.20831661 -348.41542 0 1017700 -348.41542 -348.41542 -0.026009146 -0.020948451 0.089154474 -0.14623346 -348.41542 0 1017800 -348.41542 -348.41542 0.0074196286 0.066097688 -0.046021847 0.0021830454 -348.41542 0 1017900 -348.41542 -348.41542 0.00077419748 0.011384102 0.0076514708 -0.01671298 -348.41542 0 1018000 -348.41542 -348.41542 -0.0032896857 -0.010130934 0.0094253526 -0.0091634758 -348.41542 0 1018100 -348.41542 -348.41542 -0.00050365159 -0.0025491974 0.0016800934 -0.00064185076 -348.41542 0 1018200 -348.41542 -348.41542 -1.3450397e-06 -8.1376689e-06 -9.8426219e-07 5.086812e-06 -348.41542 0 1018300 -348.41542 -348.41542 -4.2486768e-08 -7.8300632e-08 -6.6704888e-08 1.7545217e-08 -348.41542 0 1018400 -348.41542 -348.41542 -5.8127469e-09 -4.6087036e-09 -6.968165e-09 -5.8613723e-09 -348.41542 0 1018452 -348.41542 -348.41542 -5.7424333e-09 -3.6642009e-09 -5.4014978e-10 -1.3022949e-08 -348.41542 0 Loop time of 36.3571 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.415083845 -348.415421462 -348.415421462 Force two-norm initial, final = 0.855941 1.76422e-11 Force max component initial, final = 0.612211 1.59298e-11 Final line search alpha, max atom move = 1 1.59298e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.309 | 34.309 | 34.309 | 0.0 | 94.37 Neigh | 0.11769 | 0.11769 | 0.11769 | 0.0 | 0.32 Comm | 0.44648 | 0.44648 | 0.44648 | 0.0 | 1.23 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0024309 | 0.0024309 | 0.0024309 | 0.0 | 0.01 Other | | 1.481 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018452 -348.37178 -348.37178 68.36902 -524.4558 450.08443 279.47843 -348.37178 0 1018500 -348.3725 -348.3725 -9.304053 -16.434126 -3.4121818 -8.0658509 -348.3725 0 1018600 -348.37253 -348.37253 -0.84092201 -0.46188262 -0.37214958 -1.6887338 -348.37253 0 1018700 -348.37253 -348.37253 1.678395 0.52345888 1.6078696 2.9038566 -348.37253 0 1018800 -348.37253 -348.37253 0.019758193 -0.42307333 0.1689492 0.31339871 -348.37253 0 1018900 -348.37253 -348.37253 0.040549254 0.04237198 0.0452438 0.034031983 -348.37253 0 1019000 -348.37253 -348.37253 -0.0028119771 -0.006363257 -0.01072867 0.0086559958 -348.37253 0 1019100 -348.37253 -348.37253 4.6709032e-05 -0.0026307073 -0.0010023499 0.0037731844 -348.37253 0 1019200 -348.37253 -348.37253 6.8570728e-05 0.00024444934 0.00024953103 -0.00028826819 -348.37253 0 1019300 -348.37253 -348.37253 4.5147526e-09 -1.535111e-08 -9.2085967e-09 3.8103964e-08 -348.37253 0 1019400 -348.37253 -348.37253 3.0186542e-08 3.396641e-08 2.0515188e-08 3.6078027e-08 -348.37253 0 1019445 -348.37253 -348.37253 1.3808085e-09 -1.4389552e-09 2.892106e-09 2.6892747e-09 -348.37253 0 Loop time of 32.602 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.371784008 -348.372528331 -348.372528331 Force two-norm initial, final = 0.918046 6.03635e-12 Force max component initial, final = 0.641559 3.537e-12 Final line search alpha, max atom move = 1 3.537e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.198 | 30.198 | 30.198 | 0.0 | 92.63 Neigh | 0.48781 | 0.48781 | 0.48781 | 0.0 | 1.50 Comm | 0.5252 | 0.5252 | 0.5252 | 0.0 | 1.61 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.07 Other | | 1.368 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019445 -348.31515 -348.31515 92.818639 -501.74124 407.38972 372.80744 -348.31515 0 1019500 -348.31621 -348.31621 1.7119718 3.0466214 4.9599925 -2.8706984 -348.31621 0 1019600 -348.31623 -348.31623 0.91455266 1.1057988 0.99435112 0.64350805 -348.31623 0 1019700 -348.31623 -348.31623 -0.34006322 -0.44487409 -0.72240795 0.14709239 -348.31623 0 1019800 -348.31623 -348.31623 0.0054935235 -0.0086724035 0.0051529644 0.020000009 -348.31623 0 1019877 -348.31623 -348.31623 0.044499553 -0.052278321 0.052720391 0.13305659 -348.31623 0 Loop time of 14.5395 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.315149148 -348.316234398 -348.316234398 Force two-norm initial, final = 0.923156 0.000188611 Force max component initial, final = 0.613813 0.000162763 Final line search alpha, max atom move = 1 0.000162763 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.174 | 13.174 | 13.174 | 0.0 | 90.61 Neigh | 0.48853 | 0.48853 | 0.48853 | 0.0 | 3.36 Comm | 0.27808 | 0.27808 | 0.27808 | 0.0 | 1.91 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.01 Other | | 0.5975 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019877 -348.25522 -348.25522 100.33932 -448.13495 351.57928 397.57362 -348.25522 0 1019900 -348.25626 -348.25626 1.4336146 -28.480367 16.300748 16.480463 -348.25626 0 1020000 -348.25637 -348.25637 3.3006455 10.377262 -9.6214749 9.1461493 -348.25637 0 1020100 -348.25637 -348.25637 -0.9935088 -0.99447136 -0.276498 -1.709557 -348.25637 0 1020200 -348.25637 -348.25637 -0.40154499 -0.42554815 -0.44772372 -0.33136311 -348.25637 0 1020300 -348.25637 -348.25637 -0.057957429 -0.08261939 -0.10547771 0.014224808 -348.25637 0 1020347 -348.25637 -348.25637 0.00068688284 0.0087258176 -0.0032958221 -0.003369347 -348.25637 0 Loop time of 15.8231 on 1 procs for 470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.255222627 -348.256374657 -348.256374657 Force two-norm initial, final = 0.862419 1.99881e-05 Force max component initial, final = 0.548284 1.06801e-05 Final line search alpha, max atom move = 1 1.06801e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.304 | 14.304 | 14.304 | 0.0 | 90.40 Neigh | 0.59715 | 0.59715 | 0.59715 | 0.0 | 3.77 Comm | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.50 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.01 Other | | 0.6827 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020347 -348.2002 -348.2002 93.915064 -373.44975 284.23544 370.95949 -348.2002 0 1020400 -348.20112 -348.20112 -19.102897 -4.990525 -56.597416 4.2792492 -348.20112 0 1020500 -348.20115 -348.20115 -2.1449654 0.28622655 -5.8214278 -0.89969515 -348.20115 0 1020600 -348.20115 -348.20115 -0.38719542 -1.0085691 -0.11896201 -0.034055119 -348.20115 0 1020700 -348.20115 -348.20115 0.51430679 1.5866302 -0.81285126 0.76914145 -348.20115 0 1020800 -348.20115 -348.20115 -0.066840788 -0.069954899 -0.056753312 -0.073814152 -348.20115 0 1020900 -348.20115 -348.20115 0.016744644 0.0042087297 0.031064338 0.014960863 -348.20115 0 1021000 -348.20115 -348.20115 0.0029162674 0.0086080939 -0.0018981356 0.0020388439 -348.20115 0 1021100 -348.20115 -348.20115 1.9319597e-05 0.00014719233 0.00031423334 -0.00040346687 -348.20115 0 1021200 -348.20115 -348.20115 5.4476211e-08 -7.2776076e-08 -1.6251942e-07 3.9872413e-07 -348.20115 0 1021300 -348.20115 -348.20115 5.5753882e-10 -2.4325289e-08 -1.9902234e-08 4.5900139e-08 -348.20115 0 1021320 -348.20115 -348.20115 1.8839299e-09 -2.3055763e-09 -6.7183257e-10 8.6291986e-09 -348.20115 0 Loop time of 31.8718 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.200196729 -348.201150716 -348.201150716 Force two-norm initial, final = 0.744398 1.47221e-11 Force max component initial, final = 0.456954 1.05579e-11 Final line search alpha, max atom move = 1 1.05579e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.048 | 29.048 | 29.048 | 0.0 | 91.14 Neigh | 0.70556 | 0.70556 | 0.70556 | 0.0 | 2.21 Comm | 0.48769 | 0.48769 | 0.48769 | 0.0 | 1.53 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0021505 | 0.0021505 | 0.0021505 | 0.0 | 0.01 Other | | 1.628 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 1021320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021320 -348.15616 -348.15616 75.443319 -280.62543 208.37321 298.58218 -348.15616 0 1021400 -348.15677 -348.15677 -0.18308047 -3.2413463 4.1202398 -1.4281349 -348.15677 0 1021500 -348.15677 -348.15677 -3.6364448 -5.9554385 -2.6171714 -2.3367245 -348.15677 0 1021600 -348.15677 -348.15677 -0.90659222 -1.1989403 -0.96055333 -0.56028299 -348.15677 0 1021700 -348.15677 -348.15677 0.019526623 0.25673969 0.063786648 -0.26194647 -348.15677 0 1021800 -348.15677 -348.15677 -0.032185901 -0.043683679 -0.043702988 -0.0091710374 -348.15677 0 1021900 -348.15677 -348.15677 0.00037787408 0.016978575 -0.01889416 0.0030492063 -348.15677 0 1022000 -348.15677 -348.15677 9.5811831e-05 -0.00081238909 -0.00061695689 0.0017167815 -348.15677 0 1022024 -348.15677 -348.15677 -8.793239e-05 0.0018293864 -0.00077644889 -0.0013167347 -348.15677 0 Loop time of 23.2146 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.156160032 -348.156773107 -348.156773107 Force two-norm initial, final = 0.572976 2.93022e-06 Force max component initial, final = 0.36538 2.23922e-06 Final line search alpha, max atom move = 1 2.23922e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 92.02 Neigh | 0.35237 | 0.35237 | 0.35237 | 0.0 | 1.52 Comm | 0.37732 | 0.37732 | 0.37732 | 0.0 | 1.63 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.09 Modify | 0.0015211 | 0.0015211 | 0.0015211 | 0.0 | 0.01 Other | | 1.101 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1022024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022024 -348.12724 -348.12724 50.061151 -177.96054 130.81339 197.33061 -348.12724 0 1022100 -348.12751 -348.12751 6.1573294 9.4358576 5.3494254 3.6867052 -348.12751 0 1022200 -348.12751 -348.12751 1.098718 1.6104107 0.50513451 1.1806088 -348.12751 0 1022300 -348.12751 -348.12751 0.21662851 0.10174314 0.51668157 0.031460819 -348.12751 0 1022400 -348.12751 -348.12751 0.071270762 0.11805274 -0.076142255 0.1719018 -348.12751 0 1022500 -348.12751 -348.12751 -0.0050769463 -0.043596713 0.026318036 0.0020478384 -348.12751 0 1022600 -348.12751 -348.12751 -0.021186659 -0.04044165 -0.018831051 -0.0042872759 -348.12751 0 1022700 -348.12751 -348.12751 0.024395981 0.047828762 0.0012376783 0.024121503 -348.12751 0 1022800 -348.12751 -348.12751 2.4870614e-05 9.1441257e-05 -8.0682073e-05 6.3852657e-05 -348.12751 0 1022894 -348.12751 -348.12751 2.642349e-07 3.1586784e-06 -2.5344944e-06 1.6852077e-07 -348.12751 0 Loop time of 28.6512 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.127241086 -348.127507902 -348.127507902 Force two-norm initial, final = 0.369592 5.0802e-09 Force max component initial, final = 0.241492 3.86619e-09 Final line search alpha, max atom move = 1 3.86619e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.634 | 26.634 | 26.634 | 0.0 | 92.96 Neigh | 0.26761 | 0.26761 | 0.26761 | 0.0 | 0.93 Comm | 0.39828 | 0.39828 | 0.39828 | 0.0 | 1.39 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.01 Other | | 1.349 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1022894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022894 -348.11585 -348.11585 19.045463 -69.527593 49.535999 77.127984 -348.11585 0 1022900 -348.11589 -348.11589 -6.0669918 -8.4433218 -3.8395698 -5.9180839 -348.11589 0 1023000 -348.1159 -348.1159 0.68291482 -1.1284382 -1.3753494 4.552532 -348.1159 0 1023100 -348.1159 -348.1159 0.93839074 1.0276604 1.4216201 0.36589176 -348.1159 0 1023200 -348.1159 -348.1159 0.54995899 1.1276545 0.67298387 -0.15076136 -348.1159 0 1023300 -348.1159 -348.1159 0.01346315 -0.2597826 -0.042320118 0.34249217 -348.1159 0 1023356 -348.1159 -348.1159 0.039519256 0.020387596 0.079409852 0.01876032 -348.1159 0 Loop time of 15.2456 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.115854666 -348.115902734 -348.115902734 Force two-norm initial, final = 0.144159 0.000138547 Force max component initial, final = 0.0943936 9.71857e-05 Final line search alpha, max atom move = 1 9.71857e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 93.11 Neigh | 0.16558 | 0.16558 | 0.16558 | 0.0 | 1.09 Comm | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.94 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.01 Other | | 0.7408 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1023356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023356 -348.12295 -348.12295 -11.280005 42.203694 -29.554028 -46.489681 -348.12295 0 1023400 -348.12297 -348.12297 2.6774689 -0.023240414 4.2413552 3.8142919 -348.12297 0 1023500 -348.12297 -348.12297 -0.084935148 -1.3291085 0.88853651 0.18576659 -348.12297 0 1023600 -348.12297 -348.12297 0.62908605 0.45056713 0.34694178 1.0897492 -348.12297 0 1023700 -348.12297 -348.12297 0.021919553 -0.060701814 0.094843271 0.031617202 -348.12297 0 1023800 -348.12297 -348.12297 -0.010139886 0.096071242 -0.10487714 -0.021613758 -348.12297 0 1023900 -348.12297 -348.12297 0.027703975 0.043960012 0.052277059 -0.013125146 -348.12297 0 1023907 -348.12297 -348.12297 0.047360126 0.079937698 0.056562267 0.0055804132 -348.12297 0 Loop time of 17.8161 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122952111 -348.122974381 -348.122974381 Force two-norm initial, final = 0.0874536 0.000124717 Force max component initial, final = 0.0568979 9.78307e-05 Final line search alpha, max atom move = 1 9.78307e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.365 | 16.365 | 16.365 | 0.0 | 91.85 Neigh | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.68 Comm | 0.36104 | 0.36104 | 0.36104 | 0.0 | 2.03 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.01 Other | | 0.9682 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1023907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023907 -348.14794 -348.14794 -41.807087 149.34036 -108.472 -166.28963 -348.14794 0 1024000 -348.14814 -348.14814 0.83584652 0.71271428 0.50903962 1.2857857 -348.14814 0 1024100 -348.14814 -348.14814 -0.43704209 -0.62786381 -0.52775892 -0.15550353 -348.14814 0 1024200 -348.14814 -348.14814 -0.2603209 -0.28946121 -0.2827393 -0.20876219 -348.14814 0 1024300 -348.14814 -348.14814 0.035246047 -0.10242706 0.048240179 0.15992502 -348.14814 0 1024400 -348.14814 -348.14814 0.034800283 0.036572734 0.030496124 0.037331991 -348.14814 0 1024500 -348.14814 -348.14814 0.007766496 0.011775128 0.016019479 -0.0044951189 -348.14814 0 1024600 -348.14814 -348.14814 -0.0207507 -0.022505475 -0.01330433 -0.026442296 -348.14814 0 1024700 -348.14814 -348.14814 4.4123439e-07 9.6337899e-07 9.8418548e-08 2.6190562e-07 -348.14814 0 1024800 -348.14814 -348.14814 -7.2181821e-09 -1.8276304e-08 -1.3171696e-07 1.2833871e-07 -348.14814 0 1024848 -348.14814 -348.14814 -2.9043198e-08 -4.7174023e-08 -1.7590093e-08 -2.2365477e-08 -348.14814 0 Loop time of 30.8859 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147944162 -348.148137768 -348.148137768 Force two-norm initial, final = 0.31009 7.38223e-11 Force max component initial, final = 0.203516 5.7727e-11 Final line search alpha, max atom move = 1 5.7727e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.567 | 28.567 | 28.567 | 0.0 | 92.49 Neigh | 0.40754 | 0.40754 | 0.40754 | 0.0 | 1.32 Comm | 0.52035 | 0.52035 | 0.52035 | 0.0 | 1.68 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.01839 | 0.01839 | 0.01839 | 0.0 | 0.06 Other | | 1.372 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 1024848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024848 -348.18875 -348.18875 -68.626565 249.83769 -185.00891 -270.70847 -348.18875 0 1024900 -348.18923 -348.18923 3.2290188 -3.8148827 3.1415789 10.36036 -348.18923 0 1025000 -348.18926 -348.18926 -0.33278605 -1.0404616 -0.52796658 0.57007002 -348.18926 0 1025100 -348.18926 -348.18926 -0.29338183 -0.55917636 -0.55876083 0.23779169 -348.18926 0 1025200 -348.18926 -348.18926 -0.072968469 -0.06392054 0.012229767 -0.16721463 -348.18926 0 1025300 -348.18926 -348.18926 -0.0117229 0.16208294 -0.24599794 0.048746299 -348.18926 0 1025400 -348.18926 -348.18926 0.043652254 -0.053779882 0.17267596 0.012060688 -348.18926 0 1025500 -348.18926 -348.18926 0.048606359 -0.0033113278 0.030812855 0.11831755 -348.18926 0 1025600 -348.18926 -348.18926 0.0044016324 0.010605441 0.0085232937 -0.0059238376 -348.18926 0 1025700 -348.18926 -348.18926 0.0052093549 0.0098106976 0.009105568 -0.0032882008 -348.18926 0 1025800 -348.18926 -348.18926 0.002815176 0.004876888 0.0045829108 -0.0010142707 -348.18926 0 1025842 -348.18926 -348.18926 -0.0042900416 -0.0069980006 -0.0064371822 0.00056505802 -348.18926 0 Loop time of 32.6748 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.188750001 -348.189258028 -348.189258028 Force two-norm initial, final = 0.513897 1.16929e-05 Force max component initial, final = 0.331297 8.56229e-06 Final line search alpha, max atom move = 1 8.56229e-06 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.239 | 30.239 | 30.239 | 0.0 | 92.55 Neigh | 0.51177 | 0.51177 | 0.51177 | 0.0 | 1.57 Comm | 0.60952 | 0.60952 | 0.60952 | 0.0 | 1.87 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0022094 | 0.0022094 | 0.0022094 | 0.0 | 0.01 Other | | 1.312 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52219 ave 52219 max 52219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52219 Ave neighs/atom = 450.164 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 : 1025842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025842 -348.24165 -348.24165 -87.382706 341.93555 -257.60412 -346.47955 -348.24165 0 1025900 -348.2425 -348.2425 3.4251979 2.626808 1.005435 6.6433507 -348.2425 0 1026000 -348.24252 -348.24252 -2.0408881 -2.7584441 -3.3479898 -0.016230295 -348.24252 0 1026100 -348.24252 -348.24252 -0.26319699 0.038742818 0.72353162 -1.5518654 -348.24252 0 1026200 -348.24252 -348.24252 0.16954079 0.60842396 0.38385231 -0.48365391 -348.24252 0 1026300 -348.24252 -348.24252 -0.056591251 0.0026438584 -0.06921364 -0.10320397 -348.24252 0 1026357 -348.24252 -348.24252 0.0373331 0.041547243 0.030840897 0.039611159 -348.24252 0 Loop time of 17.2278 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.241653696 -348.242516527 -348.242516527 Force two-norm initial, final = 0.685622 8.59234e-05 Force max component initial, final = 0.423997 5.08263e-05 Final line search alpha, max atom move = 1 5.08263e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 90.64 Neigh | 0.50346 | 0.50346 | 0.50346 | 0.0 | 2.92 Comm | 0.3424 | 0.3424 | 0.3424 | 0.0 | 1.99 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.01 Other | | 0.765 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1026357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026357 -348.30109 -348.30109 -97.215573 418.95837 -324.52028 -386.08481 -348.30109 0 1026400 -348.30214 -348.30214 -3.5901156 8.9650825 -40.847809 21.112379 -348.30214 0 1026500 -348.30219 -348.30219 1.8863987 2.1410033 -0.58731515 4.1055079 -348.30219 0 1026600 -348.30219 -348.30219 1.4107774 0.00010540011 1.5666328 2.6655941 -348.30219 0 1026700 -348.30219 -348.30219 0.26841668 -0.069881652 0.79001284 0.085118862 -348.30219 0 1026800 -348.30219 -348.30219 0.19545818 0.2132122 0.24549215 0.12767021 -348.30219 0 1026900 -348.30219 -348.30219 0.011397937 0.011352165 0.012456313 0.010385332 -348.30219 0 1026949 -348.30219 -348.30219 -0.0057245644 0.010427105 -0.0017408667 -0.025859932 -348.30219 0 Loop time of 19.8853 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.30109034 -348.30218856 -348.30218856 Force two-norm initial, final = 0.814514 3.48367e-05 Force max component initial, final = 0.512651 3.16457e-05 Final line search alpha, max atom move = 1 3.16457e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 90.04 Neigh | 0.71389 | 0.71389 | 0.71389 | 0.0 | 3.59 Comm | 0.46485 | 0.46485 | 0.46485 | 0.0 | 2.34 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.01 Other | | 0.8005 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1026949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026949 -348.35947 -348.35947 -94.810919 475.891 -382.78194 -377.54182 -348.35947 0 1027000 -348.36054 -348.36054 22.274693 -23.118412 50.346733 39.595758 -348.36054 0 1027100 -348.36058 -348.36058 -0.081768989 -0.25398646 0.36914912 -0.36046963 -348.36058 0 1027200 -348.36058 -348.36058 0.47158003 0.18628268 0.61131526 0.61714215 -348.36058 0 1027300 -348.36058 -348.36058 -0.03015788 0.002613725 -0.049473947 -0.043613418 -348.36058 0 1027384 -348.36058 -348.36058 0.02182841 0.028382145 0.022530882 0.014572202 -348.36058 0 Loop time of 14.9244 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.3594704 -348.36057694 -348.36057694 Force two-norm initial, final = 0.889182 6.04286e-05 Force max component initial, final = 0.582257 3.47106e-05 Final line search alpha, max atom move = 1 3.47106e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 90.52 Neigh | 0.68709 | 0.68709 | 0.68709 | 0.0 | 4.60 Comm | 0.22068 | 0.22068 | 0.22068 | 0.0 | 1.48 Output | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.14 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.4852 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027384 -348.40735 -348.40735 -74.324169 505.89145 -428.277 -300.58695 -348.40735 0 1027400 -348.40807 -348.40807 -9.389689 20.390918 -23.771425 -24.78856 -348.40807 0 1027500 -348.40817 -348.40817 1.7574787 10.518858 -11.128268 5.8818462 -348.40817 0 1027600 -348.40818 -348.40818 1.4149159 -1.4325853 1.1321942 4.5451387 -348.40818 0 1027700 -348.40818 -348.40818 -0.093000497 -1.429044 1.2229841 -0.072941585 -348.40818 0 1027800 -348.40818 -348.40818 0.77741455 -0.31427368 0.64044279 2.0060745 -348.40818 0 1027900 -348.40818 -348.40818 -0.041571016 -0.029108646 -0.10894156 0.013337157 -348.40818 0 1028000 -348.40818 -348.40818 0.003035191 -0.0086424305 0.0051512021 0.012596801 -348.40818 0 1028100 -348.40818 -348.40818 -4.4807183e-05 -0.00046451614 0.001106683 -0.00077658838 -348.40818 0 1028200 -348.40818 -348.40818 -2.2167527e-06 1.5785886e-07 -4.1054354e-06 -2.7026816e-06 -348.40818 0 1028300 -348.40818 -348.40818 6.2223557e-08 4.2673276e-08 6.0772865e-08 8.322453e-08 -348.40818 0 1028321 -348.40818 -348.40818 -1.8358239e-08 -4.3677484e-08 -1.9177905e-08 7.7806715e-09 -348.40818 0 Loop time of 31.4415 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.407353768 -348.408184327 -348.408184327 Force two-norm initial, final = 0.897488 6.04781e-11 Force max component initial, final = 0.618902 5.34106e-11 Final line search alpha, max atom move = 1 5.34106e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.958 | 28.958 | 28.958 | 0.0 | 92.10 Neigh | 0.85831 | 0.85831 | 0.85831 | 0.0 | 2.73 Comm | 0.44862 | 0.44862 | 0.44862 | 0.0 | 1.43 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.022391 | 0.022391 | 0.022391 | 0.0 | 0.07 Other | | 1.154 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 104 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 : 1028321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028321 -348.43406 -348.43406 -42.235433 502.08376 -459.02745 -169.76261 -348.43406 0 1028400 -348.43448 -348.43448 0.80972203 3.1295726 3.1862259 -3.8866324 -348.43448 0 1028500 -348.43448 -348.43448 0.11305185 -0.37818801 2.2686267 -1.5512831 -348.43448 0 1028600 -348.43448 -348.43448 0.96310282 0.94287071 0.84699315 1.0994446 -348.43448 0 1028700 -348.43448 -348.43448 -0.36198185 -0.0495166 -0.85286635 -0.1835626 -348.43448 0 1028800 -348.43448 -348.43448 -0.11700627 -0.10775947 -0.21399556 -0.029263775 -348.43448 0 1028900 -348.43448 -348.43448 0.0084655061 0.032050783 -0.0014026552 -0.0052516097 -348.43448 0 1028944 -348.43448 -348.43448 0.00064618712 0.004574354 -0.0018614658 -0.00077432682 -348.43448 0 Loop time of 20.6086 on 1 procs for 623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.434064259 -348.434484557 -348.434484557 Force two-norm initial, final = 0.860159 1.09924e-05 Force max component initial, final = 0.614198 5.59345e-06 Final line search alpha, max atom move = 1 5.59345e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 91.88 Neigh | 0.43189 | 0.43189 | 0.43189 | 0.0 | 2.10 Comm | 0.29363 | 0.29363 | 0.29363 | 0.0 | 1.42 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.9462 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1028944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028944 -348.42921 -348.42921 9.7308254 461.57569 -469.04502 36.661809 -348.42921 0 1029000 -348.42944 -348.42944 -4.2996289 2.4570657 -7.6334069 -7.7225455 -348.42944 0 1029100 -348.42944 -348.42944 -0.74470279 -0.35415081 -1.0311833 -0.84877422 -348.42944 0 1029200 -348.42944 -348.42944 0.35478568 -0.15201166 0.56431988 0.65204882 -348.42944 0 1029300 -348.42944 -348.42944 -0.043994225 0.15607396 0.2632346 -0.55129124 -348.42944 0 1029400 -348.42944 -348.42944 -0.0590803 -0.089236724 -0.043635346 -0.04436883 -348.42944 0 1029500 -348.42944 -348.42944 -0.002564746 -0.0051626711 0.0031856127 -0.0057171797 -348.42944 0 1029600 -348.42944 -348.42944 0.00050217532 -0.0022607457 0.0028565355 0.00091073623 -348.42944 0 1029700 -348.42944 -348.42944 -8.005049e-05 -0.00010009968 -5.9374531e-05 -8.0677262e-05 -348.42944 0 1029800 -348.42944 -348.42944 1.2209433e-08 9.0408596e-09 7.5830604e-09 2.0004378e-08 -348.42944 0 1029828 -348.42944 -348.42944 -2.7254394e-07 -1.5420817e-07 -3.7363288e-07 -2.8979076e-07 -348.42944 0 Loop time of 28.614 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.429206815 -348.42943934 -348.42943934 Force two-norm initial, final = 0.806699 6.13785e-10 Force max component initial, final = 0.573758 4.57208e-10 Final line search alpha, max atom move = 1 4.57208e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.981 | 26.981 | 26.981 | 0.0 | 94.29 Neigh | 0.080048 | 0.080048 | 0.080048 | 0.0 | 0.28 Comm | 0.34973 | 0.34973 | 0.34973 | 0.0 | 1.22 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.08 Other | | 1.181 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029828 -348.38478 -348.38478 73.423974 383.43845 -458.48815 295.32162 -348.38478 0 1029900 -348.38553 -348.38553 8.3388056 26.609498 -7.0334509 5.4403693 -348.38553 0 1030000 -348.38554 -348.38554 2.2186281 4.3480813 0.93009744 1.3777057 -348.38554 0 1030100 -348.38554 -348.38554 1.1589936 1.2411948 -1.1539721 3.3897581 -348.38554 0 1030200 -348.38554 -348.38554 0.27823957 0.21439565 0.33325937 0.28706368 -348.38554 0 1030300 -348.38554 -348.38554 -0.061082104 0.052023489 -0.10914551 -0.12612429 -348.38554 0 1030306 -348.38554 -348.38554 -0.033028459 -0.053660344 0.015757982 -0.061183015 -348.38554 0 Loop time of 15.9025 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.38478195 -348.385541705 -348.385541705 Force two-norm initial, final = 0.823098 0.000117857 Force max component initial, final = 0.560848 7.48372e-05 Final line search alpha, max atom move = 1 7.48372e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.523 | 14.523 | 14.523 | 0.0 | 91.33 Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 2.19 Comm | 0.28583 | 0.28583 | 0.28583 | 0.0 | 1.80 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.7438 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1030306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030306 -348.29753 -348.29753 141.77326 274.69285 -427.16573 577.79267 -348.29753 0 1030400 -348.29983 -348.29983 7.3569493 -6.8119947 11.29645 17.586392 -348.29983 0 1030500 -348.29984 -348.29984 2.0939782 1.9818192 3.7851628 0.51495258 -348.29984 0 1030600 -348.29984 -348.29984 -0.785856 -2.8608484 2.8270097 -2.3237293 -348.29984 0 1030700 -348.29984 -348.29984 -0.28152867 -0.27483707 -0.27723637 -0.29251256 -348.29984 0 1030800 -348.29984 -348.29984 0.019802492 0.039753567 -0.053008682 0.072662589 -348.29984 0 1030900 -348.29984 -348.29984 0.00035711323 -0.00084331156 0.0020564032 -0.00014175194 -348.29984 0 1031000 -348.29984 -348.29984 0.00038496652 0.00030307496 0.00029151747 0.00056030711 -348.29984 0 1031100 -348.29984 -348.29984 1.8226816e-09 1.131999e-08 -8.0707872e-08 7.4855927e-08 -348.29984 0 1031145 -348.29984 -348.29984 -1.1443266e-09 8.4318924e-09 -1.0693721e-08 -1.1711514e-09 -348.29984 0 Loop time of 27.7153 on 1 procs for 839 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.297525472 -348.299840718 -348.299840718 Force two-norm initial, final = 0.965365 2.71635e-11 Force max component initial, final = 0.706839 1.30877e-11 Final line search alpha, max atom move = 1 1.30877e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.42 | 25.42 | 25.42 | 0.0 | 91.72 Neigh | 0.6166 | 0.6166 | 0.6166 | 0.0 | 2.22 Comm | 0.51882 | 0.51882 | 0.51882 | 0.0 | 1.87 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0020227 | 0.0020227 | 0.0020227 | 0.0 | 0.01 Other | | 1.158 | | | 4.18 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1031145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031145 -348.17014 -348.17014 211.13107 146.56829 -379.59724 866.42217 -348.17014 0 1031200 -348.17481 -348.17481 5.4258273 6.1739211 5.4618222 4.6417387 -348.17481 0 1031300 -348.17491 -348.17491 -11.36198 -10.323881 -4.4224028 -19.339655 -348.17491 0 1031400 -348.17491 -348.17491 0.68766775 0.81724074 -1.0139468 2.2597093 -348.17491 0 1031500 -348.17491 -348.17491 -0.032366528 0.00018282589 -0.077490934 -0.019791474 -348.17491 0 1031600 -348.17491 -348.17491 0.41704519 0.54068728 0.47568183 0.23476647 -348.17491 0 1031700 -348.17491 -348.17491 0.063167761 0.16270755 0.22977901 -0.20298327 -348.17491 0 1031800 -348.17491 -348.17491 0.069084524 0.096077105 0.10247227 0.0087041991 -348.17491 0 1031900 -348.17491 -348.17491 0.0052441131 0.0039371945 0.0050396654 0.0067554794 -348.17491 0 1031917 -348.17491 -348.17491 -0.00033855555 0.00061409821 -0.0032981347 0.0016683698 -348.17491 0 Loop time of 25.7009 on 1 procs for 772 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.170142142 -348.174913678 -348.174913678 Force two-norm initial, final = 1.21334 8.49009e-06 Force max component initial, final = 1.06008 4.03706e-06 Final line search alpha, max atom move = 1 4.03706e-06 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.517 | 23.517 | 23.517 | 0.0 | 91.50 Neigh | 0.74982 | 0.74982 | 0.74982 | 0.0 | 2.92 Comm | 0.39054 | 0.39054 | 0.39054 | 0.0 | 1.52 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 1.042 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1031917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031917 -348.01064 -348.01064 270.28249 15.123483 -322.25515 1117.9791 -348.01064 0 1032000 -348.01813 -348.01813 5.1783451 -16.701486 12.581694 19.654827 -348.01813 0 1032100 -348.01818 -348.01818 -1.1989407 -0.70020565 -1.0605364 -1.8360802 -348.01818 0 1032200 -348.01818 -348.01818 -0.68439051 -2.6315918 0.17822167 0.4001986 -348.01818 0 1032300 -348.01818 -348.01818 -0.44118259 -0.42869851 -0.21247619 -0.68237309 -348.01818 0 1032400 -348.01818 -348.01818 -0.092669119 -0.19336912 -0.26251638 0.17787815 -348.01818 0 1032500 -348.01818 -348.01818 -0.082479863 -0.096983629 -0.097378727 -0.053077232 -348.01818 0 1032600 -348.01818 -348.01818 -0.086973069 -0.13787663 -0.14305547 0.020012899 -348.01818 0 1032700 -348.01818 -348.01818 0.066607979 0.084015669 0.080654785 0.035153482 -348.01818 0 1032746 -348.01818 -348.01818 -0.030823527 -0.057308165 -0.058670857 0.023508442 -348.01818 0 Loop time of 27.6342 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.010642573 -348.018177927 -348.018177927 Force two-norm initial, final = 1.48007 0.000105087 Force max component initial, final = 1.36815 7.18303e-05 Final line search alpha, max atom move = 1 7.18303e-05 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.286 | 25.286 | 25.286 | 0.0 | 91.50 Neigh | 0.60686 | 0.60686 | 0.60686 | 0.0 | 2.20 Comm | 0.49538 | 0.49538 | 0.49538 | 0.0 | 1.79 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022334 | 0.022334 | 0.022334 | 0.0 | 0.08 Other | | 1.224 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 1032746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032746 -347.83015 -347.83015 311.51698 -104.67838 -263.72781 1302.9571 -347.83015 0 1032800 -347.83976 -347.83976 44.410379 -43.867185 45.089735 132.00859 -347.83976 0 1032900 -347.83998 -347.83998 0.67511763 -2.0733002 1.9818723 2.1167808 -347.83998 0 1033000 -347.83998 -347.83998 1.0013158 0.20716507 1.3952241 1.4015581 -347.83998 0 1033100 -347.83998 -347.83998 0.26071603 0.18521242 -0.16360443 0.76054009 -347.83998 0 1033200 -347.83998 -347.83998 -0.51286125 -0.89252377 -0.06877296 -0.57728702 -347.83998 0 1033300 -347.83998 -347.83998 -0.14938252 -0.10629247 -0.18522546 -0.15662961 -347.83998 0 1033386 -347.83998 -347.83998 0.041808183 -0.014265438 0.022054188 0.1176358 -347.83998 0 Loop time of 21.5512 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.830146329 -347.839978935 -347.839978935 Force two-norm initial, final = 1.69734 0.000151578 Force max component initial, final = 1.59497 0.000143966 Final line search alpha, max atom move = 1 0.000143966 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.692 | 19.692 | 19.692 | 0.0 | 91.37 Neigh | 0.6563 | 0.6563 | 0.6563 | 0.0 | 3.05 Comm | 0.35165 | 0.35165 | 0.35165 | 0.0 | 1.63 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.0017321 | 0.0017321 | 0.0017321 | 0.0 | 0.01 Other | | 0.8493 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 1033386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033386 -347.64027 -347.64027 334.50949 -200.5008 -209.63762 1413.6669 -347.64027 0 1033400 -347.64953 -347.64953 -28.998925 -24.447456 -45.919788 -16.629532 -347.64953 0 1033500 -347.65138 -347.65138 -29.434532 -21.22258 -45.102175 -21.97884 -347.65138 0 1033600 -347.65141 -347.65141 0.18253497 1.2750961 -0.72972792 0.0022367255 -347.65141 0 1033700 -347.65141 -347.65141 -0.021436238 -0.30446338 0.29097243 -0.050817767 -347.65141 0 1033800 -347.65141 -347.65141 0.024289295 0.058450992 0.041716603 -0.027299711 -347.65141 0 1033900 -347.65141 -347.65141 0.018902333 0.023555279 -0.0055058718 0.038657592 -347.65141 0 1034000 -347.65141 -347.65141 0.0043442329 0.00072929663 0.0067381 0.0055653021 -347.65141 0 1034002 -347.65141 -347.65141 0.0056689647 0.013223063 0.00045411462 0.0033297168 -347.65141 0 Loop time of 20.7494 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.64027205 -347.651407489 -347.651407489 Force two-norm initial, final = 1.83597 2.03558e-05 Force max component initial, final = 1.73105 1.62009e-05 Final line search alpha, max atom move = 1 1.62009e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.035 | 19.035 | 19.035 | 0.0 | 91.74 Neigh | 0.64716 | 0.64716 | 0.64716 | 0.0 | 3.12 Comm | 0.28911 | 0.28911 | 0.28911 | 0.0 | 1.39 Output | 0.028892 | 0.028892 | 0.028892 | 0.0 | 0.14 Modify | 0.0017748 | 0.0017748 | 0.0017748 | 0.0 | 0.01 Other | | 0.7471 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 1034002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034002 -347.45125 -347.45125 339.05955 -268.40798 -161.96285 1447.5495 -347.45125 0 1034100 -347.46246 -347.46246 -1.4633923 2.7342857 21.211649 -28.336112 -347.46246 0 1034200 -347.46254 -347.46254 -1.5861648 -4.0889189 -3.0670736 2.3974983 -347.46254 0 1034300 -347.46255 -347.46255 -0.58963732 -0.529872 1.0735076 -2.3125475 -347.46255 0 1034400 -347.46255 -347.46255 -0.32012617 -2.3705831 1.6734933 -0.26328866 -347.46255 0 1034500 -347.46255 -347.46255 0.026421125 0.026747406 0.019137891 0.033378077 -347.46255 0 1034600 -347.46255 -347.46255 0.022279932 0.030265568 0.025010106 0.011564122 -347.46255 0 1034700 -347.46255 -347.46255 -0.0071574554 0.0033525244 0.0095910316 -0.034415922 -347.46255 0 1034800 -347.46255 -347.46255 -0.0034627485 -0.0044922531 -0.003759354 -0.0021366382 -347.46255 0 1034875 -347.46255 -347.46255 -0.00075675662 -0.0016515193 -0.00067331317 5.4562602e-05 -347.46255 0 Loop time of 29.5466 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.451245452 -347.462546916 -347.462546916 Force two-norm initial, final = 1.88281 2.4591e-06 Force max component initial, final = 1.77319 2.02427e-06 Final line search alpha, max atom move = 1 2.02427e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 88.99 Neigh | 1.302 | 1.302 | 1.302 | 0.0 | 4.41 Comm | 0.76025 | 0.76025 | 0.76025 | 0.0 | 2.57 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.08 Other | | 1.168 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 1034875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034875 -347.27115 -347.27115 326.57257 -307.21305 -122.68211 1409.6129 -347.27115 0 1034900 -347.28058 -347.28058 -63.683883 -156.92891 -40.783589 6.6608485 -347.28058 0 1035000 -347.28161 -347.28161 7.5300637 16.764941 1.2776865 4.547564 -347.28161 0 1035100 -347.28162 -347.28162 -0.63751415 -1.938305 -0.097268258 0.12303082 -347.28162 0 1035200 -347.28162 -347.28162 -0.57710018 0.12463656 -2.1255486 0.26961151 -347.28162 0 1035300 -347.28162 -347.28162 0.051393985 0.036206853 -0.060128244 0.17810334 -347.28162 0 1035400 -347.28162 -347.28162 0.024008471 -0.15095918 0.21481716 0.0081674295 -347.28162 0 1035408 -347.28162 -347.28162 0.095014523 0.034284238 0.17629141 0.07446792 -347.28162 0 Loop time of 18.2335 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.271151532 -347.281619014 -347.281619014 Force two-norm initial, final = 1.83942 0.000239452 Force max component initial, final = 1.7274 0.000216108 Final line search alpha, max atom move = 1 0.000216108 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.52 | 16.52 | 16.52 | 0.0 | 90.60 Neigh | 0.69479 | 0.69479 | 0.69479 | 0.0 | 3.81 Comm | 0.40995 | 0.40995 | 0.40995 | 0.0 | 2.25 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.01 Other | | 0.6071 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035408 -347.2745 -347.2745 12.354628 0.42674844 -17.041102 53.678237 -347.2745 0 1035500 -347.27452 -347.27452 -0.11051583 1.328109 -0.21677874 -1.4428778 -347.27452 0 1035600 -347.27452 -347.27452 0.30797812 0.25283709 -0.18179072 0.85288799 -347.27452 0 1035700 -347.27452 -347.27452 -0.26524415 -0.32681706 -0.05213105 -0.41678433 -347.27452 0 1035800 -347.27452 -347.27452 -0.012464712 -0.051770942 -0.031917744 0.04629455 -347.27452 0 1035900 -347.27452 -347.27452 -0.0033714959 0.022091426 -0.036126428 0.0039205136 -347.27452 0 1036000 -347.27452 -347.27452 0.013611782 0.026007952 0.014194573 0.00063282274 -347.27452 0 1036100 -347.27452 -347.27452 0.003358977 0.012763548 0.0013531778 -0.0040397952 -347.27452 0 1036200 -347.27452 -347.27452 8.7352826e-06 0.00012584522 -0.00026271505 0.00016307569 -347.27452 0 1036206 -347.27452 -347.27452 1.6788014e-05 6.1529713e-05 -2.4618183e-05 1.3452512e-05 -347.27452 0 Loop time of 25.8769 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.274504373 -347.274520176 -347.274520176 Force two-norm initial, final = 0.0714118 9.51958e-08 Force max component initial, final = 0.0658052 7.54316e-08 Final line search alpha, max atom move = 1 7.54316e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.972 | 23.972 | 23.972 | 0.0 | 92.64 Neigh | 0.12909 | 0.12909 | 0.12909 | 0.0 | 0.50 Comm | 0.64335 | 0.64335 | 0.64335 | 0.0 | 2.49 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.042353 | 0.042353 | 0.042353 | 0.0 | 0.16 Other | | 1.09 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036206 -347.09818 -347.09818 304.58452 -317.10776 -93.73657 1324.5979 -347.09818 0 1036300 -347.1072 -347.1072 -2.7265857 5.3170112 1.2089576 -14.705726 -347.1072 0 1036400 -347.10723 -347.10723 1.1222454 1.1846801 -2.4610684 4.6431244 -347.10723 0 1036500 -347.10723 -347.10723 1.1106579 -0.55363101 1.6925524 2.1930523 -347.10723 0 1036600 -347.10723 -347.10723 -0.015281929 -0.014404804 -0.011725967 -0.019715016 -347.10723 0 1036700 -347.10723 -347.10723 0.0023220329 0.06649009 -0.13150893 0.071984938 -347.10723 0 1036718 -347.10723 -347.10723 0.033478193 0.029826693 0.03817227 0.032435617 -347.10723 0 Loop time of 17.6557 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.098184239 -347.10722699 -347.10722699 Force two-norm initial, final = 1.73323 7.24374e-05 Force max component initial, final = 1.62388 4.68114e-05 Final line search alpha, max atom move = 1 4.68114e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.54 | 15.54 | 15.54 | 0.0 | 88.01 Neigh | 1.0101 | 1.0101 | 1.0101 | 0.0 | 5.72 Comm | 0.28967 | 0.28967 | 0.28967 | 0.0 | 1.64 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.12 Other | | 0.7945 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1036718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036718 -346.95141 -346.95141 271.96447 -305.48187 -68.695817 1190.0711 -346.95141 0 1036800 -346.95856 -346.95856 -17.127371 -26.92661 -22.718543 -1.7369587 -346.95856 0 1036900 -346.9586 -346.9586 0.47844348 2.7813503 -3.2740443 1.9280244 -346.9586 0 1037000 -346.95861 -346.95861 -0.07366476 -0.087051468 0.061271591 -0.1952144 -346.95861 0 1037100 -346.95861 -346.95861 0.015861241 -0.023900827 0.036421494 0.035063056 -346.95861 0 1037200 -346.95861 -346.95861 -0.01109679 -0.00527005 -0.019898036 -0.0081222855 -346.95861 0 1037300 -346.95861 -346.95861 -0.0046011872 -0.0073057455 -0.0060421082 -0.00045570785 -346.95861 0 1037400 -346.95861 -346.95861 -0.0064309289 -0.014924172 -0.013789958 0.0094213437 -346.95861 0 1037500 -346.95861 -346.95861 -3.3035642e-06 0.00021967191 -0.00012268278 -0.00010689982 -346.95861 0 1037585 -346.95861 -346.95861 2.541407e-08 2.0018175e-08 -6.5223925e-08 1.2144796e-07 -346.95861 0 Loop time of 29.0338 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.951407447 -346.958605207 -346.958605207 Force two-norm initial, final = 1.56143 9.91146e-10 Force max component initial, final = 1.4595 2.48746e-10 Final line search alpha, max atom move = 1 2.48746e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.552 | 26.552 | 26.552 | 0.0 | 91.45 Neigh | 0.86978 | 0.86978 | 0.86978 | 0.0 | 3.00 Comm | 0.50801 | 0.50801 | 0.50801 | 0.0 | 1.75 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 1.102 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1037585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037585 -346.82625 -346.82625 234.5788 -274.86482 -48.429513 1027.0307 -346.82625 0 1037600 -346.83072 -346.83072 -24.736522 -90.785452 1.5038605 15.072026 -346.83072 0 1037700 -346.83154 -346.83154 -0.65503645 -1.6330914 -2.9248055 2.5927876 -346.83154 0 1037800 -346.83155 -346.83155 0.24725337 0.41594773 0.79724744 -0.47143505 -346.83155 0 1037900 -346.83155 -346.83155 0.45223483 0.38769186 0.34273554 0.62627711 -346.83155 0 1038000 -346.83155 -346.83155 0.37657808 0.50462194 0.20895219 0.41616009 -346.83155 0 1038100 -346.83155 -346.83155 0.16935727 0.14162272 0.1906332 0.17581589 -346.83155 0 1038200 -346.83155 -346.83155 -0.00031687121 0.00057157203 0.00083339775 -0.0023555834 -346.83155 0 1038300 -346.83155 -346.83155 2.1124144e-06 -9.52268e-05 0.00017712081 -7.5556764e-05 -346.83155 0 1038373 -346.83155 -346.83155 -3.9423088e-09 2.8305878e-08 1.9850253e-08 -5.9983057e-08 -346.83155 0 Loop time of 26.4609 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.82624716 -346.831552985 -346.831552985 Force two-norm initial, final = 1.34984 2.07351e-10 Force max component initial, final = 1.25999 7.35834e-11 Final line search alpha, max atom move = 1 7.35834e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.076 | 24.076 | 24.076 | 0.0 | 90.99 Neigh | 0.91753 | 0.91753 | 0.91753 | 0.0 | 3.47 Comm | 0.36562 | 0.36562 | 0.36562 | 0.0 | 1.38 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0017738 | 0.0017738 | 0.0017738 | 0.0 | 0.01 Other | | 1.1 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1038373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038373 -346.72433 -346.72433 192.15704 -232.20991 -34.376019 843.05706 -346.72433 0 1038400 -346.72767 -346.72767 -34.970026 -102.11982 2.5367806 -5.3270391 -346.72767 0 1038500 -346.72788 -346.72788 -7.3279726 -13.298278 -3.1697384 -5.5159017 -346.72788 0 1038600 -346.72789 -346.72789 -0.16628029 0.20021065 -0.04770375 -0.65134777 -346.72789 0 1038700 -346.72789 -346.72789 -0.10380793 0.050891633 0.25332277 -0.6156382 -346.72789 0 1038800 -346.72789 -346.72789 -0.039552844 -0.061166932 -0.053900061 -0.0035915391 -346.72789 0 1038900 -346.72789 -346.72789 0.0026008328 0.013453946 0.0016003935 -0.0072518407 -346.72789 0 1039000 -346.72789 -346.72789 0.0011886283 0.002817091 0.0019557956 -0.0012070017 -346.72789 0 1039079 -346.72789 -346.72789 0.014584423 0.014867241 0.015094503 0.013791525 -346.72789 0 Loop time of 23.5233 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.72432915 -346.727886848 -346.727886848 Force two-norm initial, final = 1.10959 3.10949e-05 Force max component initial, final = 1.0346 1.85277e-05 Final line search alpha, max atom move = 1 1.85277e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 91.28 Neigh | 0.64838 | 0.64838 | 0.64838 | 0.0 | 2.76 Comm | 0.36512 | 0.36512 | 0.36512 | 0.0 | 1.55 Output | 0.020725 | 0.020725 | 0.020725 | 0.0 | 0.09 Modify | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.01 Other | | 1.016 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039079 -346.64663 -346.64663 146.18506 -183.08554 -23.575151 645.21587 -346.64663 0 1039100 -346.64845 -346.64845 17.239517 27.900119 10.005257 13.813175 -346.64845 0 1039200 -346.64871 -346.64871 1.5448014 4.4313058 6.7519801 -6.5488819 -346.64871 0 1039300 -346.64872 -346.64872 0.010678057 -0.19890079 0.26544976 -0.0345148 -346.64872 0 1039400 -346.64872 -346.64872 -0.012934083 -0.0228595 0.019152458 -0.035095207 -346.64872 0 1039500 -346.64872 -346.64872 -0.010186663 -0.0065004637 -0.007706297 -0.016353228 -346.64872 0 1039600 -346.64872 -346.64872 -0.019762465 -0.004264417 -0.022332938 -0.032690039 -346.64872 0 1039700 -346.64872 -346.64872 0.0008772747 0.00073996543 0.0012207936 0.00067106511 -346.64872 0 1039800 -346.64872 -346.64872 0.00011165902 -5.5352548e-05 0.00027887673 0.00011145288 -346.64872 0 1039882 -346.64872 -346.64872 2.2585099e-08 -6.4570781e-08 -1.2863875e-08 1.4518995e-07 -346.64872 0 Loop time of 26.7695 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.646629347 -346.648718167 -346.648718167 Force two-norm initial, final = 0.850757 3.95825e-10 Force max component initial, final = 0.792012 1.78217e-10 Final line search alpha, max atom move = 1 1.78217e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.53 | 24.53 | 24.53 | 0.0 | 91.63 Neigh | 0.76366 | 0.76366 | 0.76366 | 0.0 | 2.85 Comm | 0.4629 | 0.4629 | 0.4629 | 0.0 | 1.73 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017567 | 0.0017567 | 0.0017567 | 0.0 | 0.01 Other | | 1.011 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039882 -346.59369 -346.59369 99.078925 -128.22752 -14.736809 440.2011 -346.59369 0 1039900 -346.59454 -346.59454 -6.927458 12.078386 -14.2606 -18.60016 -346.59454 0 1040000 -346.59467 -346.59467 1.3346643 -0.012154198 3.2686447 0.74750252 -346.59467 0 1040100 -346.59467 -346.59467 0.33633218 -0.52012934 0.79967402 0.72945185 -346.59467 0 1040200 -346.59467 -346.59467 -0.13518919 0.12894938 0.021898252 -0.55641521 -346.59467 0 1040300 -346.59467 -346.59467 -0.06000008 -0.12512229 0.14319118 -0.19806913 -346.59467 0 1040400 -346.59467 -346.59467 -0.019211499 -0.013126247 -0.03186581 -0.012642441 -346.59467 0 1040485 -346.59467 -346.59467 0.0092285941 0.0046441365 0.012413805 0.010627841 -346.59467 0 Loop time of 20.387 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.593690419 -346.594673478 -346.594673478 Force two-norm initial, final = 0.581569 2.09047e-05 Force max component initial, final = 0.540462 1.52428e-05 Final line search alpha, max atom move = 1 1.52428e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 89.87 Neigh | 0.80935 | 0.80935 | 0.80935 | 0.0 | 3.97 Comm | 0.45926 | 0.45926 | 0.45926 | 0.0 | 2.25 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013697 | 0.0013697 | 0.0013697 | 0.0 | 0.01 Other | | 0.7949 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1040485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040485 -346.56579 -346.56579 53.277073 -66.01759 -7.6497383 233.49855 -346.56579 0 1040500 -346.56603 -346.56603 0.40589873 -3.0647632 -3.5148403 7.7972997 -346.56603 0 1040600 -346.56608 -346.56608 -1.8036671 3.5670918 -3.4527131 -5.5253799 -346.56608 0 1040700 -346.56608 -346.56608 -2.0903883 -1.691873 -1.7997527 -2.7795391 -346.56608 0 1040800 -346.56608 -346.56608 -1.2004706 -2.1340593 -0.91538577 -0.55196661 -346.56608 0 1040900 -346.56608 -346.56608 -0.0071568026 -0.04150939 0.11069732 -0.090658334 -346.56608 0 1041000 -346.56608 -346.56608 -0.027452788 -0.036907264 -0.024559437 -0.020891663 -346.56608 0 1041100 -346.56608 -346.56608 0.010038101 0.010319287 0.0086077179 0.011187298 -346.56608 0 1041200 -346.56608 -346.56608 -0.00030838728 0.0042868915 -0.0052658881 5.3834772e-05 -346.56608 0 1041300 -346.56608 -346.56608 -4.1974171e-07 -7.5340777e-06 3.2281269e-06 3.0467256e-06 -346.56608 0 1041400 -346.56608 -346.56608 2.5676633e-09 -1.4088918e-09 1.5651503e-08 -6.539621e-09 -346.56608 0 1041484 -346.56608 -346.56608 -1.9166213e-09 -1.0122888e-09 -1.5485346e-09 -3.1890404e-09 -346.56608 0 Loop time of 32.841 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 = -346.565789002 -346.566077841 -346.566077841 Force two-norm initial, final = 0.308145 6.14286e-12 Force max component initial, final = 0.28672 3.91588e-12 Final line search alpha, max atom move = 1 3.91588e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.065 | 30.065 | 30.065 | 0.0 | 91.55 Neigh | 0.55874 | 0.55874 | 0.55874 | 0.0 | 1.70 Comm | 0.57181 | 0.57181 | 0.57181 | 0.0 | 1.74 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.01 Other | | 1.643 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1041484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041484 -346.56305 -346.56305 4.9876901 -8.1522755 -1.1740918 24.289437 -346.56305 0 1041500 -346.56307 -346.56307 2.6768214 3.8023124 2.5970478 1.631104 -346.56307 0 1041600 -346.56307 -346.56307 0.54510933 1.9168606 -0.25384663 -0.027685965 -346.56307 0 1041700 -346.56307 -346.56307 -0.020447895 -0.065888846 -0.10733334 0.1118785 -346.56307 0 1041800 -346.56307 -346.56307 0.0089096785 -0.0045555426 0.018821524 0.012463054 -346.56307 0 1041900 -346.56307 -346.56307 -2.3293161e-06 -0.00011863239 0.00010848039 3.1640485e-06 -346.56307 0 1042000 -346.56307 -346.56307 5.9309982e-08 3.7331532e-08 1.1263185e-07 2.7966568e-08 -346.56307 0 1042053 -346.56307 -346.56307 -1.9021616e-08 -2.8174068e-08 -1.5178089e-09 -2.7372972e-08 -346.56307 0 Loop time of 18.3355 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.563053223 -346.563073545 -346.563073545 Force two-norm initial, final = 0.0375965 5.77819e-11 Force max component initial, final = 0.0298279 3.45987e-11 Final line search alpha, max atom move = 1 3.45987e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 94.49 Neigh | 0.13837 | 0.13837 | 0.13837 | 0.0 | 0.75 Comm | 0.16734 | 0.16734 | 0.16734 | 0.0 | 0.91 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.01 Other | | 0.7039 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 : 1042053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042053 -346.58548 -346.58548 -39.341829 53.264868 8.568598 -179.85895 -346.58548 0 1042100 -346.58565 -346.58565 -0.3950155 10.295482 -16.644448 5.1639192 -346.58565 0 1042200 -346.58567 -346.58567 -0.43713444 -0.5756195 -0.25862005 -0.47716379 -346.58567 0 1042300 -346.58567 -346.58567 0.34600836 1.086189 0.77341394 -0.82157786 -346.58567 0 1042400 -346.58567 -346.58567 -0.10299937 -0.21886023 -0.1128992 0.022761311 -346.58567 0 1042500 -346.58567 -346.58567 0.0055535375 -0.030755946 0.0078872416 0.039529317 -346.58567 0 1042585 -346.58567 -346.58567 0.0029814538 0.0010417565 -0.00047716866 0.0083797736 -346.58567 0 Loop time of 17.8576 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.585483289 -346.585665961 -346.585665961 Force two-norm initial, final = 0.238637 1.08848e-05 Force max component initial, final = 0.220872 1.02907e-05 Final line search alpha, max atom move = 1 1.02907e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 89.72 Neigh | 0.70375 | 0.70375 | 0.70375 | 0.0 | 3.94 Comm | 0.25118 | 0.25118 | 0.25118 | 0.0 | 1.41 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.01 Other | | 0.8788 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1042585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042585 -346.63295 -346.63295 -85.570777 110.82583 12.885725 -380.42389 -346.63295 0 1042600 -346.63361 -346.63361 0.73368956 21.236531 -3.018237 -16.017226 -346.63361 0 1042700 -346.63372 -346.63372 1.6449871 0.80577505 2.6815503 1.4476361 -346.63372 0 1042800 -346.63372 -346.63372 1.3538239 0.61435747 2.6768719 0.77024222 -346.63372 0 1042900 -346.63372 -346.63372 -0.04732987 -0.0079539817 -0.10889679 -0.025138839 -346.63372 0 1043000 -346.63372 -346.63372 0.0034724491 -0.0010385699 -0.010373638 0.021829556 -346.63372 0 1043100 -346.63372 -346.63372 -0.041114644 -0.057240805 -0.035582682 -0.030520446 -346.63372 0 1043200 -346.63372 -346.63372 -0.00026974595 -0.00047378232 -0.00043498992 9.9534409e-05 -346.63372 0 1043300 -346.63372 -346.63372 3.1613349e-05 2.9765421e-05 3.2746562e-05 3.2328064e-05 -346.63372 0 1043400 -346.63372 -346.63372 7.4396311e-08 1.9231034e-08 6.2351944e-08 1.4160595e-07 -346.63372 0 1043497 -346.63372 -346.63372 -1.0499054e-09 5.7586438e-10 -3.1860749e-09 -5.3950578e-10 -346.63372 0 Loop time of 29.9049 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.632953456 -346.633719326 -346.633719326 Force two-norm initial, final = 0.502615 6.8735e-12 Force max component initial, final = 0.467146 3.912e-12 Final line search alpha, max atom move = 1 3.912e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.389 | 27.389 | 27.389 | 0.0 | 91.59 Neigh | 0.56331 | 0.56331 | 0.56331 | 0.0 | 1.88 Comm | 0.66537 | 0.66537 | 0.66537 | 0.0 | 2.22 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.08 Other | | 1.265 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1043497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043497 -346.70522 -346.70522 -128.71493 164.2581 21.279108 -571.68199 -346.70522 0 1043500 -346.70565 -346.70565 -36.812938 -612.38389 95.151308 406.79376 -346.70565 0 1043600 -346.70694 -346.70694 11.406784 7.9367061 17.398586 8.8850608 -346.70694 0 1043700 -346.70696 -346.70696 -0.99916529 -4.1181995 1.1074827 0.013220914 -346.70696 0 1043800 -346.70696 -346.70696 -1.9502315 -3.1014578 -3.1887306 0.43949378 -346.70696 0 1043900 -346.70696 -346.70696 -0.32533689 1.7639167 -2.2356501 -0.50427726 -346.70696 0 1044000 -346.70696 -346.70696 0.011561087 0.050050127 -0.041479539 0.026112672 -346.70696 0 1044100 -346.70696 -346.70696 0.0048363892 -0.00018358377 0.034599237 -0.019906485 -346.70696 0 1044200 -346.70696 -346.70696 0.012339586 -0.025940731 -0.0016000592 0.064559549 -346.70696 0 1044300 -346.70696 -346.70696 -0.00017743217 -0.001734612 0.00066691302 0.00053540253 -346.70696 0 1044400 -346.70696 -346.70696 -1.0861073e-05 -9.5299453e-06 -1.0463367e-05 -1.2589906e-05 -346.70696 0 1044500 -346.70696 -346.70696 7.7332678e-07 1.3587137e-06 2.6772629e-07 6.9354033e-07 -346.70696 0 1044532 -346.70696 -346.70696 -9.5160229e-09 -1.373726e-08 -2.8420327e-08 1.3609519e-08 -346.70696 0 Loop time of 34.2605 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 = -346.705221708 -346.706957805 -346.706957805 Force two-norm initial, final = 0.754445 1.501e-10 Force max component initial, final = 0.701916 3.48898e-11 Final line search alpha, max atom move = 1 3.48898e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.64 | 31.64 | 31.64 | 0.0 | 92.35 Neigh | 0.88836 | 0.88836 | 0.88836 | 0.0 | 2.59 Comm | 0.48337 | 0.48337 | 0.48337 | 0.0 | 1.41 Output | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.00 Modify | 0.0022252 | 0.0022252 | 0.0022252 | 0.0 | 0.01 Other | | 1.246 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044532 -346.80183 -346.80183 -171.85917 207.7535 30.040828 -753.37184 -346.80183 0 1044600 -346.80485 -346.80485 -3.9757823 -2.3276127 -5.5683163 -4.031418 -346.80485 0 1044700 -346.80488 -346.80488 -2.9836501 -3.5612137 -1.7963852 -3.5933514 -346.80488 0 1044800 -346.80488 -346.80488 0.284067 -0.4439554 1.2618267 0.034329662 -346.80488 0 1044900 -346.80488 -346.80488 0.14685075 -0.4855004 0.28591646 0.64013619 -346.80488 0 1045000 -346.80488 -346.80488 -0.076365024 -0.11446682 -0.18913018 0.074501931 -346.80488 0 1045093 -346.80488 -346.80488 0.013449093 0.012157735 -0.0049766555 0.033166201 -346.80488 0 Loop time of 18.7781 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 = -346.801827401 -346.804882418 -346.804882418 Force two-norm initial, final = 0.99145 4.49776e-05 Force max component initial, final = 0.924826 4.07162e-05 Final line search alpha, max atom move = 1 4.07162e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.914 | 16.914 | 16.914 | 0.0 | 90.07 Neigh | 0.68252 | 0.68252 | 0.68252 | 0.0 | 3.63 Comm | 0.19727 | 0.19727 | 0.19727 | 0.0 | 1.05 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012388 | 0.0012388 | 0.0012388 | 0.0 | 0.01 Other | | 0.9828 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 447.517 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 : 1045093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045093 -346.92189 -346.92189 -210.23492 246.72355 42.125329 -919.55362 -346.92189 0 1045100 -346.92503 -346.92503 62.600524 74.483067 33.211501 80.107004 -346.92503 0 1045200 -346.92652 -346.92652 -5.3988448 -10.683467 -1.3724994 -4.140568 -346.92652 0 1045300 -346.92653 -346.92653 2.4440962 2.6762865 4.0496639 0.60633829 -346.92653 0 1045400 -346.92653 -346.92653 -2.07367 -2.1069601 -1.3187561 -2.7952939 -346.92653 0 1045500 -346.92653 -346.92653 0.0013538863 0.88906471 -0.26754297 -0.61746008 -346.92653 0 1045600 -346.92653 -346.92653 -0.1033941 -0.12287194 -0.19455622 0.0072458561 -346.92653 0 1045700 -346.92653 -346.92653 0.028039505 0.13157294 -0.068538279 0.021083855 -346.92653 0 1045800 -346.92653 -346.92653 0.00080751781 0.00017944129 0.0010588522 0.0011842599 -346.92653 0 1045841 -346.92653 -346.92653 -0.0020344558 0.0019646045 -0.0086967242 0.00062875235 -346.92653 0 Loop time of 24.9865 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.921892077 -346.92652873 -346.92652873 Force two-norm initial, final = 1.2084 1.10467e-05 Force max component initial, final = 1.12855 1.06709e-05 Final line search alpha, max atom move = 1 1.06709e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 89.03 Neigh | 1.0266 | 1.0266 | 1.0266 | 0.0 | 4.11 Comm | 0.54238 | 0.54238 | 0.54238 | 0.0 | 2.17 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.01 Other | | 1.171 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1045841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045841 -347.06389 -347.06389 -244.27434 274.02088 58.954455 -1065.7984 -347.06389 0 1045900 -347.07003 -347.07003 7.6938268 15.329142 22.297996 -14.545658 -347.07003 0 1046000 -347.07025 -347.07025 2.0882706 4.7949992 1.178874 0.29093866 -347.07025 0 1046100 -347.07025 -347.07025 -0.10716499 -1.3753847 0.10827946 0.94561023 -347.07025 0 1046200 -347.07025 -347.07025 -0.15546887 -0.25300643 0.012913159 -0.22631334 -347.07025 0 1046300 -347.07025 -347.07025 -0.017091054 0.073359104 0.007122635 -0.1317549 -347.07025 0 1046400 -347.07025 -347.07025 -0.011447511 0.029846078 -0.018754783 -0.045433829 -347.07025 0 1046500 -347.07025 -347.07025 0.020398888 0.0098486146 0.0011247298 0.050223321 -347.07025 0 1046600 -347.07025 -347.07025 0.00034586941 -0.0028825535 -0.0019872382 0.0059073999 -347.07025 0 1046700 -347.07025 -347.07025 -0.0017016734 -0.022845971 0.0037663448 0.013974606 -347.07025 0 1046800 -347.07025 -347.07025 -0.00018764536 -0.0035645163 -0.0085982004 0.011599781 -347.07025 0 1046900 -347.07025 -347.07025 -0.014904514 -0.029341469 -0.014044583 -0.0013274893 -347.07025 0 1047000 -347.07025 -347.07025 -2.6210818e-07 -2.8159632e-07 -1.9527039e-07 -3.0945783e-07 -347.07025 0 1047063 -347.07025 -347.07025 -1.0975826e-08 -3.216161e-08 5.732226e-09 -6.4980928e-09 -347.07025 0 Loop time of 40.05 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.063888211 -347.070253285 -347.070253285 Force two-norm initial, final = 1.39783 4.44741e-11 Force max component initial, final = 1.30765 3.944e-11 Final line search alpha, max atom move = 1 3.944e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.038 | 37.038 | 37.038 | 0.0 | 92.48 Neigh | 0.74035 | 0.74035 | 0.74035 | 0.0 | 1.85 Comm | 0.62922 | 0.62922 | 0.62922 | 0.0 | 1.57 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.002656 | 0.002656 | 0.002656 | 0.0 | 0.01 Other | | 1.64 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51937 ave 51937 max 51937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51937 Ave neighs/atom = 447.733 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 : 1047063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047063 -347.22537 -347.22537 -272.75117 286.344 80.660223 -1185.2577 -347.22537 0 1047100 -347.23306 -347.23306 -119.48741 -113.91734 -106.78935 -137.75555 -347.23306 0 1047200 -347.23343 -347.23343 2.3600582 2.2959623 1.0517804 3.732432 -347.23343 0 1047300 -347.23344 -347.23344 -0.33937819 -0.70426405 -0.9799094 0.66603886 -347.23344 0 1047400 -347.23344 -347.23344 -0.41134354 -1.4800964 -0.41255657 0.65862241 -347.23344 0 1047500 -347.23344 -347.23344 0.073374479 0.058069281 0.073477135 0.088577021 -347.23344 0 1047600 -347.23344 -347.23344 0.039902355 0.030372369 0.038976343 0.050358352 -347.23344 0 1047700 -347.23344 -347.23344 -0.029340304 0.0097930632 -0.0065514404 -0.091262535 -347.23344 0 1047800 -347.23344 -347.23344 0.0072732162 -0.0087523787 -0.00023054705 0.030802575 -347.23344 0 1047814 -347.23344 -347.23344 -0.0012017286 -0.0078877101 -0.017920679 0.022203204 -347.23344 0 Loop time of 25.0498 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 = -347.225370367 -347.233439894 -347.233439894 Force two-norm initial, final = 1.55075 5.33737e-05 Force max component initial, final = 1.45372 2.72355e-05 Final line search alpha, max atom move = 1 2.72355e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.983 | 22.983 | 22.983 | 0.0 | 91.75 Neigh | 0.67965 | 0.67965 | 0.67965 | 0.0 | 2.71 Comm | 0.37978 | 0.37978 | 0.37978 | 0.0 | 1.52 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.09 Other | | 0.9852 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047814 -347.4026 -347.4026 -294.35383 280.00604 107.56566 -1270.6332 -347.4026 0 1047900 -347.41206 -347.41206 3.0826924 1.9686548 4.4629634 2.8164588 -347.41206 0 1048000 -347.41213 -347.41213 8.2389516 3.9963486 10.032273 10.688233 -347.41213 0 1048100 -347.41213 -347.41213 1.7805206 3.6198859 6.1663386 -4.4446627 -347.41213 0 1048200 -347.41213 -347.41213 -0.33982926 -0.25269319 -0.19590198 -0.57089262 -347.41213 0 1048300 -347.41213 -347.41213 -1.0546501 -1.5154804 -1.1888834 -0.45958654 -347.41213 0 1048400 -347.41213 -347.41213 -0.10232854 -0.01894298 -0.055332847 -0.2327098 -347.41213 0 1048500 -347.41213 -347.41213 0.042524041 0.014190087 -0.0016492367 0.11503127 -347.41213 0 1048600 -347.41213 -347.41213 0.0086356124 0.023609473 -0.013899499 0.016196864 -347.41213 0 1048700 -347.41213 -347.41213 9.1753528e-06 -8.9364572e-05 6.7003942e-06 0.00011019024 -347.41213 0 1048800 -347.41213 -347.41213 6.8158391e-07 1.9495117e-06 -2.9018498e-06 2.9970898e-06 -347.41213 0 1048895 -347.41213 -347.41213 1.2153115e-06 4.0826933e-07 3.0682083e-08 3.2069831e-06 -347.41213 0 Loop time of 35.9472 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.402601054 -347.412132474 -347.412132474 Force two-norm initial, final = 1.65772 4.01337e-09 Force max component initial, final = 1.55786 3.93249e-09 Final line search alpha, max atom move = 1 3.93249e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.644 | 32.644 | 32.644 | 0.0 | 90.81 Neigh | 0.96376 | 0.96376 | 0.96376 | 0.0 | 2.68 Comm | 0.74952 | 0.74952 | 0.74952 | 0.0 | 2.09 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.01 Other | | 1.587 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048895 -347.59019 -347.59019 -306.33414 251.78133 141.57155 -1312.3553 -347.59019 0 1048900 -347.59703 -347.59703 -133.9757 -36.082418 62.09721 -427.9419 -347.59703 0 1049000 -347.6005 -347.6005 81.728258 77.871874 36.862861 130.45004 -347.6005 0 1049100 -347.60065 -347.60065 -3.5359744 -3.5534455 -3.315522 -3.7389557 -347.60065 0 1049200 -347.60065 -347.60065 1.7416724 1.8844714 -0.19751477 3.5380606 -347.60065 0 1049300 -347.60066 -347.60066 -0.46181116 -0.5688534 -0.41773272 -0.39884735 -347.60066 0 1049400 -347.60066 -347.60066 -0.15600462 -0.44496717 0.02893379 -0.051980487 -347.60066 0 1049500 -347.60066 -347.60066 0.16778174 0.048049527 0.22724323 0.22805246 -347.60066 0 1049600 -347.60066 -347.60066 0.073136618 0.12594352 -0.044086746 0.13755308 -347.60066 0 1049700 -347.60066 -347.60066 0.0029117714 -0.0012322606 0.017975961 -0.0080083861 -347.60066 0 1049800 -347.60066 -347.60066 0.014329336 0.0090827628 0.0098142151 0.024091029 -347.60066 0 1049900 -347.60066 -347.60066 2.4011911e-05 -0.014267844 -0.018065447 0.032405327 -347.60066 0 1049937 -347.60066 -347.60066 0.0012390882 0.0091595307 0.00024060768 -0.0056828739 -347.60066 0 Loop time of 35.1566 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.590187402 -347.600655452 -347.600655452 Force two-norm initial, final = 1.70737 2.16273e-05 Force max component initial, final = 1.60838 1.12188e-05 Final line search alpha, max atom move = 1 1.12188e-05 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.61 | 31.61 | 31.61 | 0.0 | 89.91 Neigh | 1.4479 | 1.4479 | 1.4479 | 0.0 | 4.12 Comm | 0.61335 | 0.61335 | 0.61335 | 0.0 | 1.74 Output | 0.020874 | 0.020874 | 0.020874 | 0.0 | 0.06 Modify | 0.022616 | 0.022616 | 0.022616 | 0.0 | 0.06 Other | | 1.442 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 158 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 : 1049937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049937 -347.78075 -347.78075 -306.74206 198.58475 182.70966 -1301.5206 -347.78075 0 1050000 -347.79087 -347.79087 -23.523543 -52.853089 29.63918 -47.356719 -347.79087 0 1050100 -347.79132 -347.79132 -2.4182725 -5.1659481 1.1350174 -3.2238869 -347.79132 0 1050200 -347.79133 -347.79133 0.70203755 0.43228765 1.0009181 0.67290691 -347.79133 0 1050300 -347.79133 -347.79133 0.16118018 0.69056088 -0.013314744 -0.1937056 -347.79133 0 1050400 -347.79134 -347.79134 -0.2600357 -0.074056268 -0.28398669 -0.42206415 -347.79134 0 1050500 -347.79134 -347.79134 -0.073091992 0.0066255473 -0.11508702 -0.1108145 -347.79134 0 1050600 -347.79134 -347.79134 -0.082362591 -0.027837016 -0.082507412 -0.13674334 -347.79134 0 1050700 -347.79134 -347.79134 -0.004497402 -0.0027620865 -0.0068955224 -0.003834597 -347.79134 0 1050800 -347.79134 -347.79134 6.1024657e-05 6.5614456e-05 1.3709037e-05 0.00010375048 -347.79134 0 1050894 -347.79134 -347.79134 -2.2672294e-09 3.9343159e-08 1.4461117e-08 -6.0605964e-08 -347.79134 0 Loop time of 32.6163 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.780751894 -347.791335078 -347.791335078 Force two-norm initial, final = 1.68997 1.34593e-10 Force max component initial, final = 1.59447 7.42628e-11 Final line search alpha, max atom move = 1 7.42628e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 89.89 Neigh | 1.3681 | 1.3681 | 1.3681 | 0.0 | 4.19 Comm | 0.60361 | 0.60361 | 0.60361 | 0.0 | 1.85 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.01 Other | | 1.324 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 153 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 : 1050894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050894 -347.96484 -347.96484 -293.38106 117.47375 231.90733 -1229.5243 -347.96484 0 1050900 -347.97123 -347.97123 -46.38653 -206.93671 8.4045074 59.372615 -347.97123 0 1051000 -347.97429 -347.97429 34.358334 47.856641 44.386371 10.831992 -347.97429 0 1051100 -347.97454 -347.97454 5.6430902 -6.1545754 -3.3825892 26.466435 -347.97454 0 1051200 -347.97454 -347.97454 -0.42411052 0.22440838 -4.3319295 2.8351896 -347.97454 0 1051300 -347.97454 -347.97454 -0.20601556 -0.61992267 0.00053144756 0.0013445326 -347.97454 0 1051400 -347.97454 -347.97454 0.13525902 0.51060727 -0.21726061 0.11243039 -347.97454 0 1051500 -347.97454 -347.97454 0.2262706 0.1751329 0.15375908 0.34991981 -347.97454 0 1051600 -347.97454 -347.97454 -0.11740786 0.01620522 -0.24977882 -0.11864998 -347.97454 0 1051700 -347.97454 -347.97454 -0.045410467 -0.018188735 -0.0075097491 -0.11053292 -347.97454 0 1051800 -347.97454 -347.97454 -0.04948395 -0.019843334 -0.022249582 -0.10635894 -347.97454 0 1051900 -347.97454 -347.97454 -0.038930892 -0.022791269 -0.019291325 -0.074710081 -347.97454 0 1051908 -347.97454 -347.97454 -0.038193351 -0.021948842 -0.020906231 -0.07172498 -347.97454 0 Loop time of 35.0603 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.964837044 -347.974544859 -347.974544859 Force two-norm initial, final = 1.59851 9.55785e-05 Force max component initial, final = 1.5057 8.78556e-05 Final line search alpha, max atom move = 1 8.78556e-05 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.801 | 30.801 | 30.801 | 0.0 | 87.85 Neigh | 2.1936 | 2.1936 | 2.1936 | 0.0 | 6.26 Comm | 0.6647 | 0.6647 | 0.6647 | 0.0 | 1.90 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0022101 | 0.0022101 | 0.0022101 | 0.0 | 0.01 Other | | 1.399 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 235 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051908 -348.13153 -348.13153 -260.97133 14.398074 288.40842 -1085.7205 -348.13153 0 1052000 -348.13918 -348.13918 -81.364081 11.960982 -104.87179 -151.18144 -348.13918 0 1052100 -348.13935 -348.13935 1.6385992 1.8790777 1.8386126 1.1981073 -348.13935 0 1052200 -348.13936 -348.13936 -0.033103464 1.0884643 -0.91865773 -0.269117 -348.13936 0 1052300 -348.13936 -348.13936 0.49764966 0.91556053 0.37920622 0.19818222 -348.13936 0 1052400 -348.13936 -348.13936 -0.25033285 -0.35173582 0.037660614 -0.43692336 -348.13936 0 1052500 -348.13936 -348.13936 0.0019357863 -0.10536742 0.24579705 -0.13462227 -348.13936 0 1052600 -348.13936 -348.13936 -0.049738333 -0.089996616 0.1807678 -0.23998618 -348.13936 0 1052700 -348.13936 -348.13936 0.07892506 0.0879518 0.056582926 0.092240454 -348.13936 0 1052800 -348.13936 -348.13936 0.011004813 0.0004230793 0.0031387929 0.029452566 -348.13936 0 1052900 -348.13936 -348.13936 -0.0081625354 -0.011143929 -0.0059314445 -0.0074122326 -348.13936 0 1053000 -348.13936 -348.13936 0.00071659086 0.0026380989 0.0019022435 -0.0023905698 -348.13936 0 1053074 -348.13936 -348.13936 -0.0016371667 -0.0018885678 -0.0022298664 -0.00079306597 -348.13936 0 Loop time of 38.8569 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13152803 -348.139356681 -348.139356681 Force two-norm initial, final = 1.42902 4.37995e-06 Force max component initial, final = 1.32914 2.72862e-06 Final line search alpha, max atom move = 1 2.72862e-06 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.766 | 35.766 | 35.766 | 0.0 | 92.05 Neigh | 0.87695 | 0.87695 | 0.87695 | 0.0 | 2.26 Comm | 0.55889 | 0.55889 | 0.55889 | 0.0 | 1.44 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.022925 | 0.022925 | 0.022925 | 0.0 | 0.06 Other | | 1.631 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 1053074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053074 -348.26967 -348.26967 -212.4107 -105.13012 348.33111 -880.43309 -348.26967 0 1053100 -348.27442 -348.27442 -122.17844 -332.33661 -5.0500491 -29.148675 -348.27442 0 1053200 -348.27499 -348.27499 -3.8304111 -5.761233 -3.3117662 -2.4182341 -348.27499 0 1053300 -348.275 -348.275 3.448113 2.2271325 8.6444428 -0.52723632 -348.275 0 1053400 -348.275 -348.275 0.57964279 0.45584506 -0.53805451 1.8211378 -348.275 0 1053500 -348.275 -348.275 0.35248406 2.6171884 -1.3681573 -0.19157889 -348.275 0 1053588 -348.275 -348.275 -0.013551489 -0.00028052134 -0.045616175 0.0052422302 -348.275 0 Loop time of 17.9838 on 1 procs for 514 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 = -348.269672632 -348.274998159 -348.274998159 Force two-norm initial, final = 1.20902 5.88659e-05 Force max component initial, final = 1.07751 5.58025e-05 Final line search alpha, max atom move = 1 5.58025e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 88.60 Neigh | 0.90189 | 0.90189 | 0.90189 | 0.0 | 5.01 Comm | 0.30403 | 0.30403 | 0.30403 | 0.0 | 1.69 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.8431 | | | 4.69 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: 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 = 99 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 : 1053588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053588 -348.37017 -348.37017 -151.14489 -231.78741 406.82154 -628.46879 -348.37017 0 1053600 -348.37245 -348.37245 -15.582394 -36.944177 -45.69532 35.892314 -348.37245 0 1053700 -348.373 -348.373 1.0222197 0.24301257 3.2093573 -0.38571084 -348.373 0 1053800 -348.37302 -348.37302 0.039671463 -2.0086466 3.6942518 -1.5665909 -348.37302 0 1053900 -348.37302 -348.37302 -0.60750434 1.1014412 -2.5202181 -0.40373609 -348.37302 0 1054000 -348.37303 -348.37303 0.24766958 -0.04211199 0.289051 0.49606974 -348.37303 0 1054100 -348.37303 -348.37303 0.055280857 -0.21879735 -0.10596508 0.490605 -348.37303 0 1054200 -348.37303 -348.37303 -0.10034487 -0.028311726 -0.0085707886 -0.26415209 -348.37303 0 1054300 -348.37303 -348.37303 -0.034457726 -0.083219991 -0.089378477 0.069225292 -348.37303 0 1054383 -348.37303 -348.37303 0.00056888771 0.00017880579 -0.00061379149 0.0021416488 -348.37303 0 Loop time of 26.6521 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.37016896 -348.373025545 -348.373025545 Force two-norm initial, final = 0.986826 3.77605e-06 Force max component initial, final = 0.768968 2.62084e-06 Final line search alpha, max atom move = 1 2.62084e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.969 | 23.969 | 23.969 | 0.0 | 89.93 Neigh | 0.90677 | 0.90677 | 0.90677 | 0.0 | 3.40 Comm | 0.43121 | 0.43121 | 0.43121 | 0.0 | 1.62 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0017729 | 0.0017729 | 0.0017729 | 0.0 | 0.01 Other | | 1.343 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054383 -348.42838 -348.42838 -85.631195 -348.16183 451.69522 -360.42697 -348.42838 0 1054400 -348.4293 -348.4293 8.3877963 12.86804 5.0321796 7.2631698 -348.4293 0 1054500 -348.42946 -348.42946 2.9377953 0.6335375 -4.9071961 13.087044 -348.42946 0 1054600 -348.42946 -348.42946 0.49241039 0.50063708 0.52797233 0.44862177 -348.42946 0 1054700 -348.42946 -348.42946 0.074103513 0.19260369 0.17801769 -0.14831085 -348.42946 0 1054788 -348.42946 -348.42946 -0.048446835 -0.051198773 -0.0076714029 -0.08647033 -348.42946 0 Loop time of 13.6714 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.428378217 -348.429464514 -348.429464514 Force two-norm initial, final = 0.836605 0.000128679 Force max component initial, final = 0.552589 0.000105795 Final line search alpha, max atom move = 1 0.000105795 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 90.09 Neigh | 0.54307 | 0.54307 | 0.54307 | 0.0 | 3.97 Comm | 0.21959 | 0.21959 | 0.21959 | 0.0 | 1.61 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.01 Other | | 0.5911 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1054788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054788 -348.44553 -348.44553 -27.101922 -447.69803 474.74866 -108.35639 -348.44553 0 1054800 -348.44581 -348.44581 6.7041875 5.4455118 4.5069668 10.160084 -348.44581 0 1054900 -348.44583 -348.44583 0.22763164 0.12801005 0.31752237 0.2373625 -348.44583 0 1055000 -348.44583 -348.44583 0.69867484 -0.31282944 1.1628751 1.2459788 -348.44583 0 1055100 -348.44583 -348.44583 0.47190465 -0.0021086713 0.55113778 0.86668485 -348.44583 0 1055200 -348.44583 -348.44583 0.14904759 0.1990972 0.22201443 0.026031149 -348.44583 0 1055300 -348.44583 -348.44583 0.15286049 0.22613993 0.18929025 0.043151281 -348.44583 0 1055400 -348.44583 -348.44583 -0.00056764322 -0.0007404887 -0.0017340913 0.00077165029 -348.44583 0 1055444 -348.44583 -348.44583 -0.00043893448 -0.001080382 -0.0033682705 0.0031318491 -348.44583 0 Loop time of 21.2053 on 1 procs for 656 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.445531066 -348.445832186 -348.445832186 Force two-norm initial, final = 0.810501 6.0579e-06 Force max component initial, final = 0.580742 4.1187e-06 Final line search alpha, max atom move = 1 4.1187e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 93.28 Neigh | 0.2434 | 0.2434 | 0.2434 | 0.0 | 1.15 Comm | 0.326 | 0.326 | 0.326 | 0.0 | 1.54 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0014277 | 0.0014277 | 0.0014277 | 0.0 | 0.01 Other | | 0.8547 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1055444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055444 -348.42833 -348.42833 30.90042 -504.98385 477.84622 119.83889 -348.42833 0 1055500 -348.42864 -348.42864 -5.1095321 -7.4579561 0.85374203 -8.7243823 -348.42864 0 1055600 -348.42865 -348.42865 0.94769988 3.2826971 1.8044229 -2.2440203 -348.42865 0 1055700 -348.42865 -348.42865 0.70083018 1.020052 -0.14611404 1.2285526 -348.42865 0 1055800 -348.42865 -348.42865 -0.011500706 0.047340454 -0.031163693 -0.050678877 -348.42865 0 1055900 -348.42865 -348.42865 0.0050690072 0.010389416 0.0038999529 0.00091765257 -348.42865 0 1055968 -348.42865 -348.42865 0.0074287409 -0.02225179 0.013219241 0.031318772 -348.42865 0 Loop time of 17.3953 on 1 procs for 524 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.428326427 -348.428649949 -348.428649949 Force two-norm initial, final = 0.864232 5.01869e-05 Force max component initial, final = 0.61771 3.83089e-05 Final line search alpha, max atom move = 1 3.83089e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 91.82 Neigh | 0.37652 | 0.37652 | 0.37652 | 0.0 | 2.16 Comm | 0.20784 | 0.20784 | 0.20784 | 0.0 | 1.19 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0011511 | 0.0011511 | 0.0011511 | 0.0 | 0.01 Other | | 0.8364 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1055968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055968 -348.38666 -348.38666 63.212131 -527.42903 450.75681 266.30861 -348.38666 0 1056000 -348.38733 -348.38733 -3.724478 -6.530916 -2.1531284 -2.4893896 -348.38733 0 1056100 -348.38736 -348.38736 1.3553615 1.1550655 1.6476499 1.2633693 -348.38736 0 1056200 -348.38736 -348.38736 -1.4478379 -0.83963301 -2.8612124 -0.64266817 -348.38736 0 1056300 -348.38736 -348.38736 -0.40069747 -0.3094723 -0.91242695 0.01980685 -348.38736 0 1056400 -348.38736 -348.38736 0.0038194392 -0.030580589 0.0089774849 0.033061422 -348.38736 0 1056500 -348.38736 -348.38736 -0.0025621488 0.00019808938 -0.0075112207 -0.00037331507 -348.38736 0 1056600 -348.38736 -348.38736 -0.00035510675 -0.0087937608 -0.00070818221 0.0084366228 -348.38736 0 1056700 -348.38736 -348.38736 0.0051457927 0.010816798 0.021892438 -0.017271858 -348.38736 0 1056800 -348.38736 -348.38736 0.0024165902 0.0037324444 0.0012163389 0.0023009875 -348.38736 0 1056900 -348.38736 -348.38736 -0.00041317128 -0.00052277831 0.00024893397 -0.0009656695 -348.38736 0 1057000 -348.38736 -348.38736 2.9842483e-05 -1.6426605e-05 -1.7591366e-05 0.00012354542 -348.38736 0 1057100 -348.38736 -348.38736 -5.1930636e-09 3.2467814e-09 -1.2632416e-08 -6.193556e-09 -348.38736 0 1057178 -348.38736 -348.38736 -5.0861101e-08 -1.0162669e-07 -1.9424551e-08 -3.153206e-08 -348.38736 0 Loop time of 39.5632 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.386659953 -348.387361622 -348.387361622 Force two-norm initial, final = 0.914723 1.32906e-10 Force max component initial, final = 0.645185 1.24371e-10 Final line search alpha, max atom move = 1 1.24371e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.642 | 36.642 | 36.642 | 0.0 | 92.62 Neigh | 0.64412 | 0.64412 | 0.64412 | 0.0 | 1.63 Comm | 0.4819 | 0.4819 | 0.4819 | 0.0 | 1.22 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.039267 | 0.039267 | 0.039267 | 0.0 | 0.10 Other | | 1.756 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 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 : 1057178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057178 -348.33142 -348.33142 88.970854 -504.50479 411.7544 359.66296 -348.33142 0 1057200 -348.33236 -348.33236 13.292152 -38.118774 28.9239 49.071329 -348.33236 0 1057300 -348.33244 -348.33244 4.2727322 0.93503129 8.4297497 3.4534156 -348.33244 0 1057400 -348.33245 -348.33245 1.1245099 1.1448959 -2.7173261 4.9459598 -348.33245 0 1057500 -348.33245 -348.33245 -0.59923075 -0.65043935 -0.27532812 -0.87192478 -348.33245 0 1057600 -348.33245 -348.33245 -0.36748189 -0.056129314 -0.25535612 -0.79096024 -348.33245 0 1057700 -348.33245 -348.33245 0.0033801997 0.0044859567 0.0028079303 0.0028467123 -348.33245 0 1057800 -348.33245 -348.33245 -0.00017021971 -0.00025712384 -0.000391399 0.00013786371 -348.33245 0 1057818 -348.33245 -348.33245 0.00017883714 0.00024440696 0.00017875811 0.00011334635 -348.33245 0 Loop time of 21.4559 on 1 procs for 640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.331416748 -348.332450515 -348.332450515 Force two-norm initial, final = 0.919923 5.59068e-07 Force max component initial, final = 0.617181 2.99124e-07 Final line search alpha, max atom move = 1 2.99124e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.466 | 19.466 | 19.466 | 0.0 | 90.73 Neigh | 0.71952 | 0.71952 | 0.71952 | 0.0 | 3.35 Comm | 0.28962 | 0.28962 | 0.28962 | 0.0 | 1.35 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.10 Other | | 0.9586 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1057818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057818 -348.27264 -348.27264 99.35424 -449.75414 355.56424 392.25262 -348.27264 0 1057900 -348.27375 -348.27375 -5.07548 -5.1359501 -1.8411131 -8.2493769 -348.27375 0 1058000 -348.27376 -348.27376 -0.96661676 -0.99491873 -1.3124321 -0.5924994 -348.27376 0 1058100 -348.27376 -348.27376 -1.1931449 -1.6774666 -1.6343348 -0.26763347 -348.27376 0 1058200 -348.27376 -348.27376 -0.10310546 -0.070300079 0.011233715 -0.25025 -348.27376 0 1058300 -348.27376 -348.27376 0.00307727 -0.022931267 0.018166579 0.013996498 -348.27376 0 1058400 -348.27376 -348.27376 -0.010855179 -0.023362519 -0.013433839 0.0042308213 -348.27376 0 1058500 -348.27376 -348.27376 0.0025047326 0.0032671477 0.00032125537 0.0039257948 -348.27376 0 1058600 -348.27376 -348.27376 -2.4015506e-08 -9.5838913e-07 7.8259426e-07 1.0374835e-07 -348.27376 0 1058605 -348.27376 -348.27376 8.0422338e-08 -2.689649e-07 4.035312e-07 1.0670071e-07 -348.27376 0 Loop time of 25.9526 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.272644903 -348.273759619 -348.273759619 Force two-norm initial, final = 0.861936 4.71306e-09 Force max component initial, final = 0.55025 1.10335e-09 Final line search alpha, max atom move = 1 1.10335e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.859 | 23.859 | 23.859 | 0.0 | 91.93 Neigh | 0.70102 | 0.70102 | 0.70102 | 0.0 | 2.70 Comm | 0.35001 | 0.35001 | 0.35001 | 0.0 | 1.35 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 1.041 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 1058605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058605 -348.21859 -348.21859 92.250548 -373.21535 286.36114 363.60585 -348.21859 0 1058700 -348.21951 -348.21951 -1.2533613 1.147177 -3.377341 -1.52992 -348.21951 0 1058800 -348.21951 -348.21951 -0.69188057 -0.44764582 -0.84855075 -0.77944515 -348.21951 0 1058900 -348.21951 -348.21951 0.07942371 -0.16469743 0.1174674 0.28550116 -348.21951 0 1059000 -348.21951 -348.21951 -0.084135151 -0.088947617 -0.14202167 -0.021436167 -348.21951 0 1059100 -348.21951 -348.21951 0.059227132 0.032878657 0.038278662 0.10652408 -348.21951 0 1059200 -348.21951 -348.21951 0.069729119 0.030838391 0.036334928 0.14201404 -348.21951 0 1059300 -348.21951 -348.21951 0.03146138 0.0059768189 0.010785944 0.077621378 -348.21951 0 1059400 -348.21951 -348.21951 0.0025631389 0.0022140099 0.0045825556 0.0008928513 -348.21951 0 1059500 -348.21951 -348.21951 -0.00336505 0.01447532 -0.0083337021 -0.016236767 -348.21951 0 1059600 -348.21951 -348.21951 0.0019935164 -0.0009260319 0.00010780697 0.006798774 -348.21951 0 1059700 -348.21951 -348.21951 -0.0025095953 -0.0060106136 0.00044615012 -0.0019643223 -348.21951 0 1059800 -348.21951 -348.21951 6.5218979e-05 0.00037562233 -0.00026998256 9.0017165e-05 -348.21951 0 1059900 -348.21951 -348.21951 4.07785e-08 1.4473195e-08 9.1291565e-08 1.6570739e-08 -348.21951 0 1059949 -348.21951 -348.21951 2.052615e-08 5.456836e-08 2.3816007e-08 -1.6805916e-08 -348.21951 0 Loop time of 43.729 on 1 procs for 1344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.218592865 -348.219514641 -348.219514641 Force two-norm initial, final = 0.739487 7.87325e-11 Force max component initial, final = 0.456654 6.67902e-11 Final line search alpha, max atom move = 1 6.67902e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.474 | 40.474 | 40.474 | 0.0 | 92.56 Neigh | 0.5426 | 0.5426 | 0.5426 | 0.0 | 1.24 Comm | 0.62245 | 0.62245 | 0.62245 | 0.0 | 1.42 Output | 0.020959 | 0.020959 | 0.020959 | 0.0 | 0.05 Modify | 0.023325 | 0.023325 | 0.023325 | 0.0 | 0.05 Other | | 2.045 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 1059949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059949 -348.17537 -348.17537 73.777029 -281.58327 210.19582 292.71854 -348.17537 0 1060000 -348.17595 -348.17595 -4.0135974 -5.3164349 0.99271082 -7.717068 -348.17595 0 1060100 -348.17596 -348.17596 1.1076432 2.2034173 0.81818793 0.30132445 -348.17596 0 1060200 -348.17596 -348.17596 -1.5696264 -3.2442014 -0.67950142 -0.78517651 -348.17596 0 1060300 -348.17596 -348.17596 -0.38312523 -0.15150622 -0.63056679 -0.36730268 -348.17596 0 1060400 -348.17596 -348.17596 -0.0054400106 0.044680938 0.078339879 -0.13934085 -348.17596 0 1060500 -348.17596 -348.17596 -0.0057927677 -0.023217415 0.0045904866 0.0012486257 -348.17596 0 1060600 -348.17596 -348.17596 -0.0090049242 -0.01536932 -0.021723824 0.010078371 -348.17596 0 1060700 -348.17596 -348.17596 -0.00022695393 -0.00022381896 -0.00022033447 -0.00023670838 -348.17596 0 1060750 -348.17596 -348.17596 -1.2218407e-08 1.4847937e-10 -1.7941432e-08 -1.8862269e-08 -348.17596 0 Loop time of 26.3718 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.1753691 -348.175961244 -348.175961244 Force two-norm initial, final = 0.569698 5.20183e-11 Force max component initial, final = 0.358194 2.30796e-11 Final line search alpha, max atom move = 1 2.30796e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.452 | 24.452 | 24.452 | 0.0 | 92.72 Neigh | 0.44778 | 0.44778 | 0.44778 | 0.0 | 1.70 Comm | 0.28405 | 0.28405 | 0.28405 | 0.0 | 1.08 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.018002 | 0.018002 | 0.018002 | 0.0 | 0.07 Other | | 1.17 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1060750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060750 -348.14712 -348.14712 48.390519 -176.89593 130.04425 192.02323 -348.14712 0 1060800 -348.14737 -348.14737 -0.8163982 3.1755661 -0.65622178 -4.9685389 -348.14737 0 1060900 -348.14737 -348.14737 -0.8037044 0.60681308 -1.5894459 -1.4284804 -348.14737 0 1061000 -348.14737 -348.14737 0.091379112 0.79058139 0.50134495 -1.017789 -348.14737 0 1061100 -348.14737 -348.14737 0.060708789 -0.081605594 0.33378488 -0.070052921 -348.14737 0 1061200 -348.14737 -348.14737 0.040912614 0.052234745 -0.026377787 0.096880883 -348.14737 0 1061300 -348.14737 -348.14737 0.040712295 0.030372267 -0.00069972393 0.092464342 -348.14737 0 1061400 -348.14737 -348.14737 -0.024178414 -0.016659087 0.007424485 -0.06330064 -348.14737 0 1061500 -348.14737 -348.14737 0.034726829 0.028459351 0.04160203 0.034119106 -348.14737 0 1061600 -348.14737 -348.14737 -0.020842414 -0.0022406649 -0.046371566 -0.013915012 -348.14737 0 1061700 -348.14737 -348.14737 0.010433007 0.016716849 0.001858447 0.012723725 -348.14737 0 1061800 -348.14737 -348.14737 -0.010617804 -0.0095984177 -0.015719289 -0.0065357067 -348.14737 0 1061900 -348.14737 -348.14737 -1.2020116e-06 -2.1959683e-06 -9.825907e-08 -1.3118074e-06 -348.14737 0 1061982 -348.14737 -348.14737 -1.197563e-07 -1.6255429e-07 1.9032356e-07 -3.8703817e-07 -348.14737 0 Loop time of 40.4651 on 1 procs for 1232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147119846 -348.147374501 -348.147374501 Force two-norm initial, final = 0.363828 5.65329e-10 Force max component initial, final = 0.234989 4.73622e-10 Final line search alpha, max atom move = 1 4.73622e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.629 | 37.629 | 37.629 | 0.0 | 92.99 Neigh | 0.44267 | 0.44267 | 0.44267 | 0.0 | 1.09 Comm | 0.58083 | 0.58083 | 0.58083 | 0.0 | 1.44 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.002712 | 0.002712 | 0.002712 | 0.0 | 0.01 Other | | 1.81 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 : 1061982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061982 -348.13626 -348.13626 18.911466 -66.727508 49.071337 74.39057 -348.13626 0 1062000 -348.1363 -348.1363 -0.039058564 9.1473029 0.86636434 -10.130843 -348.1363 0 1062100 -348.1363 -348.1363 0.20529076 0.7597639 -0.41116385 0.26727222 -348.1363 0 1062200 -348.1363 -348.1363 1.1734356 0.63792117 0.7299355 2.1524502 -348.1363 0 1062300 -348.1363 -348.1363 -0.25226871 -0.59472362 -0.28395676 0.12187426 -348.1363 0 1062400 -348.1363 -348.1363 -0.11917645 -0.015546667 -0.038139198 -0.30384347 -348.1363 0 1062500 -348.1363 -348.1363 0.000539948 0.00039947407 0.00034811754 0.0008722524 -348.1363 0 1062600 -348.1363 -348.1363 -7.3680885e-07 1.1671788e-05 8.3900042e-06 -2.2272219e-05 -348.1363 0 1062700 -348.1363 -348.1363 -1.2251402e-07 -5.9441492e-06 -4.0494508e-07 5.9815522e-06 -348.1363 0 1062800 -348.1363 -348.1363 -7.0935972e-10 1.0604046e-09 2.222612e-09 -5.4110957e-09 -348.1363 0 1062802 -348.1363 -348.1363 7.1502317e-09 2.5772138e-09 6.4320909e-09 1.244139e-08 -348.1363 0 Loop time of 26.8373 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.1362589 -348.136303771 -348.136303771 Force two-norm initial, final = 0.139445 1.79356e-11 Force max component initial, final = 0.0910403 1.52258e-11 Final line search alpha, max atom move = 1 1.52258e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.008 | 25.008 | 25.008 | 0.0 | 93.18 Neigh | 0.33012 | 0.33012 | 0.33012 | 0.0 | 1.23 Comm | 0.32838 | 0.32838 | 0.32838 | 0.0 | 1.22 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.08 Other | | 1.148 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062802 -348.14372 -348.14372 -11.670508 45.333836 -31.856077 -48.489282 -348.14372 0 1062900 -348.14374 -348.14374 -0.51724134 -2.8514867 0.3084183 0.99134442 -348.14374 0 1063000 -348.14374 -348.14374 -0.049298504 -0.25474154 -0.8354928 0.94233883 -348.14374 0 1063100 -348.14374 -348.14374 -0.75070066 -1.0963702 -0.7332138 -0.42251799 -348.14374 0 1063200 -348.14374 -348.14374 -0.70762732 -0.11045681 -1.051026 -0.96139911 -348.14374 0 1063300 -348.14374 -348.14374 -0.05490278 -0.03399782 -0.15350298 0.022792464 -348.14374 0 1063400 -348.14374 -348.14374 0.028446408 0.0003673566 0.039707794 0.045264074 -348.14374 0 1063500 -348.14374 -348.14374 0.0054973361 0.013234065 0.0094849503 -0.0062270072 -348.14374 0 1063600 -348.14374 -348.14374 -7.43259e-07 -4.331359e-06 4.4638553e-06 -2.3622733e-06 -348.14374 0 1063700 -348.14374 -348.14374 -9.7321283e-09 -3.1235923e-08 -2.8876613e-08 3.091615e-08 -348.14374 0 1063718 -348.14374 -348.14374 5.1852043e-09 -1.9345944e-08 1.0967622e-08 2.3933935e-08 -348.14374 0 Loop time of 29.7269 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.143718329 -348.14374178 -348.14374178 Force two-norm initial, final = 0.0926225 1.2903e-10 Force max component initial, final = 0.0593431 2.92916e-11 Final line search alpha, max atom move = 1 2.92916e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.965 | 27.965 | 27.965 | 0.0 | 94.07 Neigh | 0.095484 | 0.095484 | 0.095484 | 0.0 | 0.32 Comm | 0.49006 | 0.49006 | 0.49006 | 0.0 | 1.65 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022318 | 0.022318 | 0.022318 | 0.0 | 0.08 Other | | 1.154 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1063718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063718 -348.16887 -348.16887 -42.618177 152.01046 -112.79346 -167.07152 -348.16887 0 1063800 -348.16906 -348.16906 4.1351595 -0.155048 5.3768072 7.1837193 -348.16906 0 1063900 -348.16906 -348.16906 -0.74555445 -0.17595125 -0.26504504 -1.7956671 -348.16906 0 1064000 -348.16906 -348.16906 -0.14650443 -0.13820186 -0.15857996 -0.14273148 -348.16906 0 1064100 -348.16906 -348.16906 0.0095621589 -0.028992506 -0.10335335 0.16103233 -348.16906 0 1064190 -348.16906 -348.16906 -0.0033875323 -0.019658252 -0.041057252 0.050552906 -348.16906 0 Loop time of 15.5967 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.168866325 -348.169062454 -348.169062454 Force two-norm initial, final = 0.314971 0.000111142 Force max component initial, final = 0.204466 6.18699e-05 Final line search alpha, max atom move = 1 6.18699e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.206 | 14.206 | 14.206 | 0.0 | 91.08 Neigh | 0.38585 | 0.38585 | 0.38585 | 0.0 | 2.47 Comm | 0.30746 | 0.30746 | 0.30746 | 0.0 | 1.97 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.00 Modify | 0.021402 | 0.021402 | 0.021402 | 0.0 | 0.14 Other | | 0.6756 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 1064190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064190 -348.20955 -348.20955 -68.92647 253.24658 -190.78445 -269.24154 -348.20955 0 1064200 -348.20995 -348.20995 10.984643 80.26553 70.871476 -118.18308 -348.20995 0 1064300 -348.21006 -348.21006 4.7647223 3.052646 5.1495403 6.0919804 -348.21006 0 1064400 -348.21006 -348.21006 -0.027692247 -0.0078161748 0.061018452 -0.13627902 -348.21006 0 1064500 -348.21006 -348.21006 0.15518025 0.36492778 -0.26331469 0.36392766 -348.21006 0 1064600 -348.21006 -348.21006 -0.0031314827 0.041719932 0.027988657 -0.079103037 -348.21006 0 1064700 -348.21006 -348.21006 -0.04281229 -0.018896774 -0.021813964 -0.087726133 -348.21006 0 1064800 -348.21006 -348.21006 -0.037723948 -0.012588297 -0.017410308 -0.08317324 -348.21006 0 1064811 -348.21006 -348.21006 0.030549853 0.052194316 0.049736094 -0.010280852 -348.21006 0 Loop time of 20.7528 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.209553916 -348.210059897 -348.210059897 Force two-norm initial, final = 0.518276 8.957e-05 Force max component initial, final = 0.32949 6.3859e-05 Final line search alpha, max atom move = 1 6.3859e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.883 | 18.883 | 18.883 | 0.0 | 90.99 Neigh | 0.63275 | 0.63275 | 0.63275 | 0.0 | 3.05 Comm | 0.34345 | 0.34345 | 0.34345 | 0.0 | 1.65 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.01 Other | | 0.8919 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 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 : 1064811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064811 -348.26196 -348.26196 -87.521521 346.58365 -264.55826 -344.58995 -348.26196 0 1064900 -348.2628 -348.2628 -1.5520146 -39.724221 13.650548 21.41763 -348.2628 0 1065000 -348.26281 -348.26281 0.782563 -0.72642352 -0.3729824 3.4470949 -348.26281 0 1065100 -348.26281 -348.26281 0.44680224 0.028278635 0.95970759 0.3524205 -348.26281 0 1065200 -348.26281 -348.26281 0.021513509 0.018139813 -0.10458184 0.15098256 -348.26281 0 1065300 -348.26281 -348.26281 0.022947519 0.020850919 0.030657931 0.017333707 -348.26281 0 1065400 -348.26281 -348.26281 -0.018059219 -0.019847479 -0.0089161147 -0.025414063 -348.26281 0 1065446 -348.26281 -348.26281 0.028998265 0.037102922 0.038640115 0.011251759 -348.26281 0 Loop time of 21.3431 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.261963259 -348.262813144 -348.262813144 Force two-norm initial, final = 0.691361 7.06602e-05 Force max component initial, final = 0.42411 4.72871e-05 Final line search alpha, max atom move = 1 4.72871e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.529 | 19.529 | 19.529 | 0.0 | 91.50 Neigh | 0.65946 | 0.65946 | 0.65946 | 0.0 | 3.09 Comm | 0.25304 | 0.25304 | 0.25304 | 0.0 | 1.19 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.01 Other | | 0.8998 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1065446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065446 -348.32043 -348.32043 -94.598591 424.75204 -331.24303 -377.30478 -348.32043 0 1065500 -348.32145 -348.32145 3.6772316 -11.58721 7.226895 15.39201 -348.32145 0 1065600 -348.32149 -348.32149 -6.093015 -0.16588355 -5.7088983 -12.404263 -348.32149 0 1065700 -348.32149 -348.32149 -0.5041626 -0.65836628 -0.66493099 -0.18919054 -348.32149 0 1065800 -348.32149 -348.32149 0.018664955 0.023313455 0.02832488 0.0043565292 -348.32149 0 1065900 -348.32149 -348.32149 -0.080365952 -0.19932276 -0.027539932 -0.01423516 -348.32149 0 1066000 -348.32149 -348.32149 0.045271629 0.042336558 0.063629942 0.029848387 -348.32149 0 1066100 -348.32149 -348.32149 0.0045691973 0.016282183 -0.0033039811 0.00072939026 -348.32149 0 1066200 -348.32149 -348.32149 0.0022403243 0.0010459468 0.0035131804 0.0021618456 -348.32149 0 1066300 -348.32149 -348.32149 1.6465698e-06 1.5567492e-05 -7.8952521e-06 -2.7325301e-06 -348.32149 0 1066400 -348.32149 -348.32149 -1.9331917e-07 -2.9063646e-07 -6.0032695e-07 3.1100589e-07 -348.32149 0 1066426 -348.32149 -348.32149 7.6590324e-09 1.3195224e-08 1.4490821e-09 8.3327906e-09 -348.32149 0 Loop time of 32.467 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.320429651 -348.321494592 -348.321494592 Force two-norm initial, final = 0.816418 2.61721e-11 Force max component initial, final = 0.519722 1.61393e-11 Final line search alpha, max atom move = 1 1.61393e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.021 | 30.021 | 30.021 | 0.0 | 92.46 Neigh | 0.75375 | 0.75375 | 0.75375 | 0.0 | 2.32 Comm | 0.38432 | 0.38432 | 0.38432 | 0.0 | 1.18 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0020909 | 0.0020909 | 0.0020909 | 0.0 | 0.01 Other | | 1.306 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1066426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066426 -348.37723 -348.37723 -91.493327 479.61062 -391.02472 -363.06588 -348.37723 0 1066500 -348.37827 -348.37827 2.9900508 2.8478691 3.8879311 2.2343522 -348.37827 0 1066600 -348.37828 -348.37828 -0.4348619 -0.18396032 -0.79220094 -0.32842442 -348.37828 0 1066700 -348.37828 -348.37828 0.30633682 0.51242093 0.5160326 -0.10944308 -348.37828 0 1066800 -348.37828 -348.37828 -0.17863422 -0.1503151 -0.22258806 -0.1629995 -348.37828 0 1066900 -348.37828 -348.37828 -0.01760187 0.0031626765 -0.23591548 0.17994719 -348.37828 0 1067000 -348.37828 -348.37828 -0.0017851473 0.0012293389 -0.0025888457 -0.0039959351 -348.37828 0 1067100 -348.37828 -348.37828 -0.00038954878 -0.00017414823 -9.3065371e-05 -0.00090143272 -348.37828 0 1067200 -348.37828 -348.37828 2.9660539e-08 -5.8499899e-07 4.6112997e-07 2.1285064e-07 -348.37828 0 1067211 -348.37828 -348.37828 -2.9428383e-09 2.874551e-09 6.1638998e-09 -1.7866966e-08 -348.37828 0 Loop time of 26.2842 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.377228468 -348.378281489 -348.378281489 Force two-norm initial, final = 0.887877 3.07842e-11 Force max component initial, final = 0.586789 2.18615e-11 Final line search alpha, max atom move = 1 2.18615e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.129 | 24.129 | 24.129 | 0.0 | 91.80 Neigh | 0.66021 | 0.66021 | 0.66021 | 0.0 | 2.51 Comm | 0.51986 | 0.51986 | 0.51986 | 0.0 | 1.98 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.01 Other | | 0.9732 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067211 -348.42281 -348.42281 -73.260305 509.72186 -438.07492 -291.42785 -348.42281 0 1067300 -348.42358 -348.42358 2.9030964 4.5718659 9.2022847 -5.0648612 -348.42358 0 1067400 -348.42359 -348.42359 0.32842019 -0.15630523 0.63037156 0.51119425 -348.42359 0 1067500 -348.42359 -348.42359 -0.28999501 -0.47178138 -0.26393831 -0.13426535 -348.42359 0 1067600 -348.42359 -348.42359 -0.0098766421 0.0067852255 0.0067618574 -0.043177009 -348.42359 0 1067700 -348.42359 -348.42359 -0.0041552167 0.0046438986 -0.0074568145 -0.0096527341 -348.42359 0 1067709 -348.42359 -348.42359 0.0054462508 0.026702332 0.0033026211 -0.013666201 -348.42359 0 Loop time of 16.7664 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 = -348.422808005 -348.423585462 -348.423585462 Force two-norm initial, final = 0.902585 3.88993e-05 Force max component initial, final = 0.623572 3.26518e-05 Final line search alpha, max atom move = 1 3.26518e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.001 | 15.001 | 15.001 | 0.0 | 89.47 Neigh | 0.57087 | 0.57087 | 0.57087 | 0.0 | 3.40 Comm | 0.24402 | 0.24402 | 0.24402 | 0.0 | 1.46 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.949 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1067709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067709 -348.44647 -348.44647 -36.613296 506.76718 -467.27213 -149.33494 -348.44647 0 1067800 -348.44685 -348.44685 0.35495578 -3.9400007 -4.2061447 9.2110128 -348.44685 0 1067900 -348.44685 -348.44685 0.25945878 0.48748818 0.88165032 -0.59076217 -348.44685 0 1068000 -348.44685 -348.44685 -0.017748641 -0.052094607 -0.30215219 0.30100087 -348.44685 0 1068100 -348.44685 -348.44685 -0.48466033 -0.19693712 -0.59999959 -0.65704428 -348.44685 0 1068200 -348.44685 -348.44685 -0.090388118 -0.034353739 -0.099680155 -0.13713046 -348.44685 0 1068300 -348.44685 -348.44685 0.019850431 0.073670346 0.024709748 -0.038828799 -348.44685 0 1068400 -348.44685 -348.44685 -0.037591885 0.091277235 0.039290985 -0.24334388 -348.44685 0 1068500 -348.44685 -348.44685 -0.051100158 -0.16580597 -0.0099215495 0.022427048 -348.44685 0 1068600 -348.44685 -348.44685 0.029711522 0.025211359 0.019709854 0.044213354 -348.44685 0 1068700 -348.44685 -348.44685 0.0020931999 -0.0090492389 0.01797904 -0.0026502011 -348.44685 0 1068800 -348.44685 -348.44685 5.8899486e-05 -0.00052115066 -5.1373865e-06 0.0007029865 -348.44685 0 1068900 -348.44685 -348.44685 1.3228321e-06 6.4421007e-07 1.4201746e-06 1.9041116e-06 -348.44685 0 1069000 -348.44685 -348.44685 3.3925634e-08 3.1476682e-08 5.5656544e-08 1.4643677e-08 -348.44685 0 1069004 -348.44685 -348.44685 2.1478658e-08 -9.8160437e-09 4.5022409e-08 2.9229609e-08 -348.44685 0 Loop time of 42.2671 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.446465742 -348.446848887 -348.446848887 Force two-norm initial, final = 0.864716 7.51735e-11 Force max component initial, final = 0.619912 5.50914e-11 Final line search alpha, max atom move = 1 5.50914e-11 Iterations, force evaluations = 1295 2590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.621 | 39.621 | 39.621 | 0.0 | 93.74 Neigh | 0.33579 | 0.33579 | 0.33579 | 0.0 | 0.79 Comm | 0.68857 | 0.68857 | 0.68857 | 0.0 | 1.63 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.0027914 | 0.0027914 | 0.0027914 | 0.0 | 0.01 Other | | 1.618 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 1069004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069004 -348.43793 -348.43793 13.977926 461.99625 -478.17589 58.113422 -348.43793 0 1069100 -348.43818 -348.43818 0.43291224 -0.49236711 0.73225694 1.0588469 -348.43818 0 1069200 -348.43818 -348.43818 1.8542229 2.6340275 1.0856053 1.8430359 -348.43818 0 1069300 -348.43818 -348.43818 -0.35064466 -0.098726181 -0.94981807 -0.0033897228 -348.43818 0 1069400 -348.43818 -348.43818 0.13178378 0.13943784 0.16789903 0.088014462 -348.43818 0 1069485 -348.43818 -348.43818 -0.0042090206 0.015561204 0.011679736 -0.039868002 -348.43818 0 Loop time of 15.769 on 1 procs for 481 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.43793175 -348.438183394 -348.438183394 Force two-norm initial, final = 0.817084 6.24004e-05 Force max component initial, final = 0.584917 4.87668e-05 Final line search alpha, max atom move = 1 4.87668e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.79 | 14.79 | 14.79 | 0.0 | 93.79 Neigh | 0.19948 | 0.19948 | 0.19948 | 0.0 | 1.27 Comm | 0.18189 | 0.18189 | 0.18189 | 0.0 | 1.15 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0010784 | 0.0010784 | 0.0010784 | 0.0 | 0.01 Other | | 0.5965 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1069485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069485 -348.38943 -348.38943 78.922884 383.39698 -466.27182 319.64349 -348.38943 0 1069500 -348.39018 -348.39018 -19.179011 -4.9818535 -21.664188 -30.890992 -348.39018 0 1069600 -348.39029 -348.39029 -0.57218556 2.2571261 0.56067549 -4.5343583 -348.39029 0 1069700 -348.3903 -348.3903 -3.4517942 -2.6667741 -3.1410673 -4.5475413 -348.3903 0 1069800 -348.3903 -348.3903 0.85021109 1.6563811 0.04628788 0.8479643 -348.3903 0 1069900 -348.3903 -348.3903 -0.081106996 -0.17346166 -0.19159611 0.12173678 -348.3903 0 1070000 -348.3903 -348.3903 0.0021293882 -0.011154006 0.013015355 0.0045268159 -348.3903 0 1070100 -348.3903 -348.3903 0.0083454192 0.013004091 0.0040425918 0.0079895744 -348.3903 0 1070200 -348.3903 -348.3903 0.0013871442 -0.0042271234 0.0052263594 0.0031621966 -348.3903 0 1070300 -348.3903 -348.3903 -0.0027986903 0.006656859 -0.0069846745 -0.0080682554 -348.3903 0 1070400 -348.3903 -348.3903 0.0023583273 0.0043330981 0.001711627 0.0010302568 -348.3903 0 1070500 -348.3903 -348.3903 -1.2503048e-05 0.0008772344 -0.0013763881 0.00046164457 -348.3903 0 1070600 -348.3903 -348.3903 6.0307495e-06 9.5468603e-06 1.3476776e-05 -4.9313877e-06 -348.3903 0 1070628 -348.3903 -348.3903 1.0131627e-07 3.8217743e-08 1.676568e-07 9.8074273e-08 -348.3903 0 Loop time of 37.2941 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.389428139 -348.390297507 -348.390297507 Force two-norm initial, final = 0.844287 2.51602e-10 Force max component initial, final = 0.570363 2.0517e-10 Final line search alpha, max atom move = 1 2.0517e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.688 | 34.688 | 34.688 | 0.0 | 93.01 Neigh | 0.44228 | 0.44228 | 0.44228 | 0.0 | 1.19 Comm | 0.56972 | 0.56972 | 0.56972 | 0.0 | 1.53 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.06 Other | | 1.571 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070628 -348.29808 -348.29808 149.30008 274.43242 -433.16556 606.63337 -348.29808 0 1070700 -348.30058 -348.30058 -2.8231223 -9.5414834 -5.1904673 6.2625837 -348.30058 0 1070800 -348.3006 -348.3006 -0.56324456 -0.075368517 -0.41463324 -1.1997319 -348.3006 0 1070900 -348.3006 -348.3006 0.59474216 0.45538912 0.41933181 0.90950555 -348.3006 0 1071000 -348.3006 -348.3006 0.16845412 0.31777863 0.13019446 0.057389269 -348.3006 0 1071100 -348.3006 -348.3006 -0.0084713436 4.6444683e-05 -0.0016562736 -0.023804202 -348.3006 0 1071184 -348.3006 -348.3006 0.013343771 0.013765067 0.016706947 0.0095592977 -348.3006 0 Loop time of 18.7491 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 = -348.298078429 -348.30060375 -348.30060375 Force two-norm initial, final = 0.997511 3.05901e-05 Force max component initial, final = 0.742115 2.04471e-05 Final line search alpha, max atom move = 1 2.04471e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.911 | 16.911 | 16.911 | 0.0 | 90.20 Neigh | 0.74511 | 0.74511 | 0.74511 | 0.0 | 3.97 Comm | 0.31183 | 0.31183 | 0.31183 | 0.0 | 1.66 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.01 Other | | 0.7798 | | | 4.16 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: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1071184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071184 -348.16698 -348.16698 217.7487 143.76466 -384.76024 894.24169 -348.16698 0 1071200 -348.17119 -348.17119 -111.96889 35.701418 -185.49492 -186.11316 -348.17119 0 1071300 -348.172 -348.172 -27.065339 -31.868072 -8.5260202 -40.801926 -348.172 0 1071400 -348.17204 -348.17204 -1.2379538 -0.17411112 0.6407415 -4.1804918 -348.17204 0 1071500 -348.17204 -348.17204 -0.67779146 -0.050334412 -2.248107 0.265067 -348.17204 0 1071600 -348.17204 -348.17204 -0.21051004 -0.094826385 -0.44480316 -0.091900567 -348.17204 0 1071700 -348.17204 -348.17204 0.20882171 -0.070994007 0.24239997 0.45505916 -348.17204 0 1071800 -348.17204 -348.17204 -0.032684568 0.10300949 0.020531724 -0.22159492 -348.17204 0 1071900 -348.17204 -348.17204 -0.0083507984 -0.010660912 -0.025479307 0.011087824 -348.17204 0 1072000 -348.17204 -348.17204 0.0073219473 0.023733688 -0.0039167556 0.0021489097 -348.17204 0 1072100 -348.17204 -348.17204 -0.0025670837 -0.0033905409 -0.0067611067 0.0024503965 -348.17204 0 1072200 -348.17204 -348.17204 -0.00049173651 0.00041935872 -0.00058810966 -0.0013064586 -348.17204 0 1072300 -348.17204 -348.17204 -3.2262467e-05 -2.5405751e-05 -3.0635697e-05 -4.0745951e-05 -348.17204 0 1072366 -348.17204 -348.17204 -1.407147e-08 -7.8709872e-08 8.1147744e-08 -4.4652283e-08 -348.17204 0 Loop time of 39.8296 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.166981083 -348.172038531 -348.172038531 Force two-norm initial, final = 1.24754 1.514e-10 Force max component initial, final = 1.09411 9.93289e-11 Final line search alpha, max atom move = 1 9.93289e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.705 | 35.705 | 35.705 | 0.0 | 89.64 Neigh | 1.7451 | 1.7451 | 1.7451 | 0.0 | 4.38 Comm | 0.92151 | 0.92151 | 0.92151 | 0.0 | 2.31 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.022922 | 0.022922 | 0.022922 | 0.0 | 0.06 Other | | 1.435 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 176 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 : 1072366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072366 -348.00446 -348.00446 275.48199 12.615708 -327.07168 1140.9019 -348.00446 0 1072400 -348.01173 -348.01173 -175.0015 -268.32521 -170.9795 -85.699804 -348.01173 0 1072500 -348.01228 -348.01228 -2.0469019 -0.056467072 -1.6312799 -4.4529588 -348.01228 0 1072600 -348.01229 -348.01229 2.0106356 3.6247032 3.0237733 -0.61656975 -348.01229 0 1072700 -348.01229 -348.01229 1.7640806 2.0043016 1.4491393 1.838801 -348.01229 0 1072800 -348.01229 -348.01229 -1.8745597 -1.8964141 -2.6051448 -1.1221202 -348.01229 0 1072900 -348.01229 -348.01229 0.15231533 0.11659951 0.37130828 -0.030961796 -348.01229 0 1073000 -348.01229 -348.01229 -0.11637914 -0.17426382 -0.1216666 -0.053206989 -348.01229 0 1073100 -348.01229 -348.01229 -0.036228977 -0.055683732 -0.048494142 -0.0045090555 -348.01229 0 1073200 -348.01229 -348.01229 -0.025277245 -0.069739414 -0.043761362 0.037669041 -348.01229 0 1073300 -348.01229 -348.01229 -0.0084025895 -0.013577193 -0.037324932 0.025694357 -348.01229 0 1073400 -348.01229 -348.01229 -0.0061959525 -0.0042818667 -0.014489161 0.00018317044 -348.01229 0 1073500 -348.01229 -348.01229 -0.0019886113 -0.0038795966 0.00095719576 -0.003043433 -348.01229 0 1073600 -348.01229 -348.01229 0.00034932179 -0.0011430515 0.0023810221 -0.00019000519 -348.01229 0 1073700 -348.01229 -348.01229 -0.00044171306 -0.00058877841 -3.2914708e-05 -0.00070344606 -348.01229 0 1073751 -348.01229 -348.01229 0.00070306118 0.00020471587 0.00076528854 0.0011391791 -348.01229 0 Loop time of 45.4749 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.004457056 -348.012288088 -348.012288088 Force two-norm initial, final = 1.50978 1.82121e-06 Force max component initial, final = 1.39621 1.39379e-06 Final line search alpha, max atom move = 1 1.39379e-06 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.861 | 41.861 | 41.861 | 0.0 | 92.05 Neigh | 0.78084 | 0.78084 | 0.78084 | 0.0 | 1.72 Comm | 0.7665 | 0.7665 | 0.7665 | 0.0 | 1.69 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.05 Other | | 2.042 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 1073751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073751 -347.82171 -347.82171 316.14714 -105.78434 -267.5259 1321.7517 -347.82171 0 1073800 -347.8315 -347.8315 -7.1875436 4.3746845 -3.3127471 -22.624568 -347.8315 0 1073900 -347.83179 -347.83179 1.5411162 3.9620327 -0.25715243 0.91846838 -347.83179 0 1074000 -347.8318 -347.8318 1.5291975 2.9023588 1.5263559 0.15887773 -347.8318 0 1074100 -347.8318 -347.8318 0.35650185 0.82970702 0.71273067 -0.47293215 -347.8318 0 1074200 -347.8318 -347.8318 0.067150846 0.43345065 0.14983758 -0.38183569 -347.8318 0 1074300 -347.8318 -347.8318 0.10586046 0.063542791 0.39725036 -0.14321178 -347.8318 0 1074400 -347.8318 -347.8318 -0.03656885 0.0045079556 0.034821764 -0.14903627 -347.8318 0 1074500 -347.8318 -347.8318 0.0042480419 0.0026415611 0.00067973275 0.0094228318 -347.8318 0 1074600 -347.8318 -347.8318 -0.004927425 -0.0039387955 0.00049573584 -0.011339215 -347.8318 0 1074700 -347.8318 -347.8318 0.00063700961 0.00084289725 0.00045821307 0.00060991851 -347.8318 0 1074800 -347.8318 -347.8318 -0.000172129 -0.00037043304 -0.00043953435 0.0002935804 -347.8318 0 1074826 -347.8318 -347.8318 8.7102956e-07 -3.8587094e-05 -4.9570754e-05 9.0770937e-05 -347.8318 0 Loop time of 35.74 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.821706684 -347.831800017 -347.831800017 Force two-norm initial, final = 1.72172 1.55087e-07 Force max component initial, final = 1.61799 1.11089e-07 Final line search alpha, max atom move = 1 1.11089e-07 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.523 | 32.523 | 32.523 | 0.0 | 91.00 Neigh | 0.83745 | 0.83745 | 0.83745 | 0.0 | 2.34 Comm | 0.74986 | 0.74986 | 0.74986 | 0.0 | 2.10 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.022681 | 0.022681 | 0.022681 | 0.0 | 0.06 Other | | 1.606 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1074826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074826 -347.63032 -347.63032 338.13255 -200.91094 -212.30888 1427.6175 -347.63032 0 1074900 -347.6415 -347.6415 -3.9047531 -3.3270977 -3.1835154 -5.2036463 -347.6415 0 1075000 -347.64165 -347.64165 0.21449454 -1.8316384 1.8764287 0.59869336 -347.64165 0 1075100 -347.64165 -347.64165 0.439046 0.41919593 0.57712923 0.32081283 -347.64165 0 1075200 -347.64165 -347.64165 -0.28058829 -0.4018926 -0.58033111 0.14045885 -347.64165 0 1075300 -347.64165 -347.64165 0.47252451 0.36682212 0.091431233 0.95932018 -347.64165 0 1075400 -347.64165 -347.64165 0.03214447 -0.076112167 0.044027405 0.12851817 -347.64165 0 1075500 -347.64165 -347.64165 -0.012918061 0.029367177 0.02112516 -0.089246519 -347.64165 0 1075600 -347.64165 -347.64165 0.014617414 0.030726112 0.0258094 -0.012683269 -347.64165 0 1075700 -347.64165 -347.64165 0.00019838606 0.00017654552 0.00012911996 0.00028949272 -347.64165 0 1075746 -347.64165 -347.64165 -5.9552186e-06 -4.7033793e-06 -6.8465028e-06 -6.3157736e-06 -347.64165 0 Loop time of 30.6439 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.630323667 -347.641654563 -347.641654563 Force two-norm initial, final = 1.85387 1.3025e-08 Force max component initial, final = 1.74816 8.38701e-09 Final line search alpha, max atom move = 1 8.38701e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.759 | 27.759 | 27.759 | 0.0 | 90.59 Neigh | 0.85998 | 0.85998 | 0.85998 | 0.0 | 2.81 Comm | 0.54888 | 0.54888 | 0.54888 | 0.0 | 1.79 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.0020177 | 0.0020177 | 0.0020177 | 0.0 | 0.01 Other | | 1.473 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 1075746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075746 -347.44042 -347.44042 340.59335 -269.90074 -164.75974 1456.4405 -347.44042 0 1075800 -347.45153 -347.45153 -2.4626962 -0.81187546 -20.287255 13.711042 -347.45153 0 1075900 -347.45183 -347.45183 -5.0538413 -8.6892473 -8.0247706 1.5524941 -347.45183 0 1076000 -347.45183 -347.45183 -2.2760349 -5.7850027 0.070576562 -1.1136785 -347.45183 0 1076100 -347.45184 -347.45184 -1.8778486 -2.2283986 -2.6579785 -0.74716875 -347.45184 0 1076200 -347.45184 -347.45184 -0.16611385 -0.47510062 -0.298511 0.27527005 -347.45184 0 1076300 -347.45184 -347.45184 0.18436352 0.29488952 -0.05871226 0.3169133 -347.45184 0 1076400 -347.45184 -347.45184 0.04054559 -0.096340757 0.12198329 0.095994239 -347.45184 0 1076500 -347.45184 -347.45184 0.011975175 0.019252306 0.022645859 -0.0059726393 -347.45184 0 1076600 -347.45184 -347.45184 -0.0050436473 0.0028782505 -0.0014574649 -0.016551727 -347.45184 0 1076657 -347.45184 -347.45184 0.0056758826 0.0071762382 0.0083891838 0.0014622257 -347.45184 0 Loop time of 30.2845 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 = -347.440416983 -347.451836442 -347.451836442 Force two-norm initial, final = 1.89455 1.37898e-05 Force max component initial, final = 1.78412 1.02804e-05 Final line search alpha, max atom move = 1 1.02804e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.525 | 27.525 | 27.525 | 0.0 | 90.89 Neigh | 0.8496 | 0.8496 | 0.8496 | 0.0 | 2.81 Comm | 0.46515 | 0.46515 | 0.46515 | 0.0 | 1.54 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.022231 | 0.022231 | 0.022231 | 0.0 | 0.07 Other | | 1.422 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 91 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 : 1076657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076657 -347.25991 -347.25991 327.73156 -306.94896 -124.90852 1415.0522 -347.25991 0 1076700 -347.26995 -347.26995 -103.2689 -29.263261 -167.83531 -112.70812 -347.26995 0 1076800 -347.27044 -347.27044 -11.012848 -14.432955 -17.20076 -1.4048293 -347.27044 0 1076900 -347.27044 -347.27044 -2.003887 -3.066287 -2.3667085 -0.57866543 -347.27044 0 1077000 -347.27044 -347.27044 -0.20168937 -0.56539453 -0.49124919 0.45157562 -347.27044 0 1077100 -347.27044 -347.27044 -0.1076642 -0.15239701 -0.10615907 -0.06443653 -347.27044 0 1077200 -347.27044 -347.27044 0.16109356 0.159236 0.10314615 0.22089854 -347.27044 0 1077300 -347.27044 -347.27044 0.00066982774 -0.0036131631 -0.029299037 0.034921683 -347.27044 0 1077400 -347.27044 -347.27044 -7.8292986e-05 -7.1075691e-05 -6.7944814e-05 -9.5858454e-05 -347.27044 0 1077500 -347.27044 -347.27044 -3.1437333e-09 -1.3466458e-08 2.6945223e-09 1.340736e-09 -347.27044 0 1077544 -347.27044 -347.27044 -2.2802147e-09 -7.9701984e-09 1.0137948e-09 1.1575944e-10 -347.27044 0 Loop time of 30.9841 on 1 procs for 887 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 = -347.259912699 -347.270440663 -347.270440663 Force two-norm initial, final = 1.84629 1.19266e-11 Force max component initial, final = 1.7341 9.7731e-12 Final line search alpha, max atom move = 1 9.7731e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.474 | 28.474 | 28.474 | 0.0 | 91.90 Neigh | 0.91077 | 0.91077 | 0.91077 | 0.0 | 2.94 Comm | 0.43493 | 0.43493 | 0.43493 | 0.0 | 1.40 Output | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.00 Modify | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.01 Other | | 1.162 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1077544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077544 -347.27058 -347.27058 -0.24310706 -0.007531814 0.34140707 -1.0631964 -347.27058 0 1077600 -347.27058 -347.27058 -0.0011651888 -0.029188429 0.067734484 -0.042041622 -347.27058 0 1077700 -347.27058 -347.27058 -0.0016382207 -0.00027489232 -0.0017361746 -0.0029035951 -347.27058 0 1077724 -347.27058 -347.27058 0.0017711031 0.0026587601 0.0010862398 0.0015683095 -347.27058 0 Loop time of 6.07171 on 1 procs for 180 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 = -347.270581625 -347.270581632 -347.270581632 Force two-norm initial, final = 0.00141593 4.0954e-06 Force max component initial, final = 0.00130343 3.25951e-06 Final line search alpha, max atom move = 1 3.25951e-06 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6187 | 5.6187 | 5.6187 | 0.0 | 92.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13806 | 0.13806 | 0.13806 | 0.0 | 2.27 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.01 Other | | 0.3143 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077724 -347.09469 -347.09469 303.89925 -317.08646 -93.026625 1321.8108 -347.09469 0 1077800 -347.10355 -347.10355 -1.0604963 -20.630875 8.2091486 9.2402377 -347.10355 0 1077900 -347.10369 -347.10369 -1.2527169 -4.9551242 0.97918295 0.21779064 -347.10369 0 1078000 -347.10369 -347.10369 1.5888781 2.9277106 0.21860857 1.6203151 -347.10369 0 1078100 -347.10369 -347.10369 0.043909294 -0.19592853 -0.66337381 0.99103022 -347.10369 0 1078200 -347.10369 -347.10369 0.18283828 0.17970171 -0.11470876 0.4835219 -347.10369 0 1078300 -347.10369 -347.10369 0.024686649 0.0038067766 0.0054594789 0.064793692 -347.10369 0 1078400 -347.10369 -347.10369 -0.0018321457 -0.010489297 0.0053209291 -0.00032806969 -347.10369 0 1078500 -347.10369 -347.10369 -2.1163426e-06 -1.9123924e-06 -1.9838401e-06 -2.4527952e-06 -347.10369 0 1078600 -347.10369 -347.10369 4.7444682e-09 1.6007292e-08 -3.0214471e-09 1.2475599e-09 -347.10369 0 1078603 -347.10369 -347.10369 8.525874e-08 1.1057953e-07 1.1586742e-07 2.9329271e-08 -347.10369 0 Loop time of 31.0355 on 1 procs for 879 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 = -347.094689136 -347.103690394 -347.103690394 Force two-norm initial, final = 1.7297 2.00289e-10 Force max component initial, final = 1.62047 1.42092e-10 Final line search alpha, max atom move = 1 1.42092e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.792 | 27.792 | 27.792 | 0.0 | 89.55 Neigh | 1.152 | 1.152 | 1.152 | 0.0 | 3.71 Comm | 0.51482 | 0.51482 | 0.51482 | 0.0 | 1.66 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.003258 | 0.003258 | 0.003258 | 0.0 | 0.01 Other | | 1.573 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 117 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078603 -346.9484 -346.9484 271.07793 -305.03479 -68.182286 1186.4509 -346.9484 0 1078700 -346.95551 -346.95551 -16.402404 -12.296242 9.0250427 -45.936012 -346.95551 0 1078800 -346.95555 -346.95555 -0.64188496 -1.7086957 1.6182446 -1.8352038 -346.95555 0 1078900 -346.95555 -346.95555 0.40074625 -0.3957 1.8716211 -0.27368233 -346.95555 0 1079000 -346.95555 -346.95555 -0.28484461 -0.27790999 -0.082302463 -0.49432138 -346.95555 0 1079100 -346.95555 -346.95555 0.033201486 0.0065600288 0.010372387 0.082672041 -346.95555 0 1079200 -346.95555 -346.95555 0.0097966448 0.026300103 0.0024292581 0.00066057311 -346.95555 0 1079208 -346.95555 -346.95555 -0.0041544794 0.0050721392 -0.023511345 0.0059757678 -346.95555 0 Loop time of 21.7785 on 1 procs for 605 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 = -346.948396358 -346.955549051 -346.955549051 Force two-norm initial, final = 1.5568 3.81343e-05 Force max component initial, final = 1.45508 2.88425e-05 Final line search alpha, max atom move = 1 2.88425e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.565 | 19.565 | 19.565 | 0.0 | 89.84 Neigh | 1.1746 | 1.1746 | 1.1746 | 0.0 | 5.39 Comm | 0.36022 | 0.36022 | 0.36022 | 0.0 | 1.65 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.10 Other | | 0.6564 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1079208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079208 -346.82377 -346.82377 233.35262 -274.37928 -48.404013 1022.8412 -346.82377 0 1079300 -346.82895 -346.82895 11.345773 34.95361 8.0695109 -8.9858019 -346.82895 0 1079400 -346.82902 -346.82902 1.4648679 -4.1834994 3.8099953 4.7681077 -346.82902 0 1079500 -346.82903 -346.82903 1.1716301 -0.19327304 3.2879311 0.42023205 -346.82903 0 1079600 -346.82903 -346.82903 -0.11902193 -2.6640237 1.5996478 0.70731013 -346.82903 0 1079700 -346.82903 -346.82903 -0.062079503 0.058497318 0.050087542 -0.29482337 -346.82903 0 1079800 -346.82903 -346.82903 -0.073949803 -0.1443059 -0.026794765 -0.05074874 -346.82903 0 1079900 -346.82903 -346.82903 -0.051792065 -0.10887053 -0.077523608 0.031017942 -346.82903 0 1080000 -346.82903 -346.82903 1.9877217e-06 2.9571513e-05 -3.2578863e-05 8.9705155e-06 -346.82903 0 1080100 -346.82903 -346.82903 2.202449e-08 1.2954549e-08 4.8912548e-08 4.2063739e-09 -346.82903 0 1080110 -346.82903 -346.82903 1.2982677e-09 -7.1659964e-08 -3.850372e-08 1.1405849e-07 -346.82903 0 Loop time of 32.3764 on 1 procs for 902 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 = -346.823766175 -346.829028182 -346.829028182 Force two-norm initial, final = 1.34453 2.02209e-10 Force max component initial, final = 1.25486 1.39921e-10 Final line search alpha, max atom move = 1 1.39921e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 89.74 Neigh | 1.5607 | 1.5607 | 1.5607 | 0.0 | 4.82 Comm | 0.5033 | 0.5033 | 0.5033 | 0.0 | 1.55 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022907 | 0.022907 | 0.022907 | 0.0 | 0.07 Other | | 1.233 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 168 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 : 1080110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080110 -346.7224 -346.7224 191.12225 -231.13374 -34.049387 838.54989 -346.7224 0 1080200 -346.7259 -346.7259 5.6448497 5.2970352 3.2660602 8.3714537 -346.7259 0 1080300 -346.72592 -346.72592 0.01669447 -0.50649136 2.0121785 -1.4556037 -346.72592 0 1080400 -346.72592 -346.72592 -0.10124605 -0.76292785 1.3470898 -0.88790009 -346.72592 0 1080500 -346.72592 -346.72592 0.074085853 0.41160646 -1.0131085 0.82375959 -346.72592 0 1080600 -346.72592 -346.72592 0.032506324 0.071806041 0.007560889 0.018152041 -346.72592 0 1080700 -346.72592 -346.72592 0.023895238 0.024999002 0.039339833 0.0073468801 -346.72592 0 1080800 -346.72592 -346.72592 -0.0046901167 -0.0047343847 -0.005828452 -0.0035075132 -346.72592 0 1080900 -346.72592 -346.72592 -2.4840595e-08 2.9370741e-08 -1.0553571e-07 1.6431853e-09 -346.72592 0 1081000 -346.72592 -346.72592 -2.4122478e-08 -5.4955672e-08 1.3404148e-09 -1.8752176e-08 -346.72592 0 1081007 -346.72592 -346.72592 8.0200808e-09 1.0729155e-08 1.9240721e-08 -5.9096337e-09 -346.72592 0 Loop time of 31.4809 on 1 procs for 897 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 = -346.722404443 -346.725924403 -346.725924403 Force two-norm initial, final = 1.1037 4.2741e-11 Force max component initial, final = 1.02907 2.36171e-11 Final line search alpha, max atom move = 1 2.36171e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.615 | 28.615 | 28.615 | 0.0 | 90.90 Neigh | 0.82835 | 0.82835 | 0.82835 | 0.0 | 2.63 Comm | 0.66926 | 0.66926 | 0.66926 | 0.0 | 2.13 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.038711 | 0.038711 | 0.038711 | 0.0 | 0.12 Other | | 1.329 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1081007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081007 -346.64528 -346.64528 144.83648 -182.51514 -23.397517 640.42209 -346.64528 0 1081100 -346.64733 -346.64733 1.6806677 4.0974478 -0.39525579 1.339811 -346.64733 0 1081200 -346.64734 -346.64734 0.42204127 -0.32307908 0.28785426 1.3013486 -346.64734 0 1081300 -346.64734 -346.64734 0.026670241 0.6461778 -1.1061397 0.53997261 -346.64734 0 1081400 -346.64734 -346.64734 -0.06545631 -0.042752107 -0.13910365 -0.014513173 -346.64734 0 1081500 -346.64734 -346.64734 0.007865216 0.067354169 -0.070329836 0.026571315 -346.64734 0 1081600 -346.64734 -346.64734 -0.018253968 -0.061111134 0.02278316 -0.016433929 -346.64734 0 1081700 -346.64734 -346.64734 0.0005899229 0.0092679588 0.001018779 -0.0085169692 -346.64734 0 1081777 -346.64734 -346.64734 0.00040979205 0.00039951376 0.00041387285 0.00041598952 -346.64734 0 Loop time of 26.8168 on 1 procs for 770 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 = -346.645278284 -346.6473375 -346.6473375 Force two-norm initial, final = 0.844694 1.2574e-06 Force max component initial, final = 0.786132 5.10618e-07 Final line search alpha, max atom move = 1 5.10618e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.863 | 24.863 | 24.863 | 0.0 | 92.71 Neigh | 0.49263 | 0.49263 | 0.49263 | 0.0 | 1.84 Comm | 0.31747 | 0.31747 | 0.31747 | 0.0 | 1.18 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.022142 | 0.022142 | 0.022142 | 0.0 | 0.08 Other | | 1.122 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1081777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081777 -346.59292 -346.59292 97.474011 -128.01376 -14.563243 434.99904 -346.59292 0 1081800 -346.59379 -346.59379 -7.4419282 -23.014001 2.0005662 -1.3123498 -346.59379 0 1081900 -346.59388 -346.59388 1.3140531 0.030687225 2.6658341 1.2456378 -346.59388 0 1082000 -346.59388 -346.59388 -0.26098878 -1.5344868 -1.4464329 2.1979533 -346.59388 0 1082100 -346.59388 -346.59388 0.98224988 1.0504778 1.4381146 0.45815725 -346.59388 0 1082200 -346.59388 -346.59388 0.011859375 0.0045489211 0.025043175 0.0059860295 -346.59388 0 1082283 -346.59388 -346.59388 -0.0019723469 -0.0027193718 -0.00087589927 -0.0023217698 -346.59388 0 Loop time of 17.6866 on 1 procs for 506 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 = -346.592921168 -346.593882952 -346.593882952 Force two-norm initial, final = 0.57516 5.48824e-06 Force max component initial, final = 0.534077 3.33939e-06 Final line search alpha, max atom move = 1 3.33939e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 90.97 Neigh | 0.45894 | 0.45894 | 0.45894 | 0.0 | 2.59 Comm | 0.26421 | 0.26421 | 0.26421 | 0.0 | 1.49 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.8731 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1082283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082283 -346.56561 -346.56561 51.651621 -65.762648 -7.5321402 228.24965 -346.56561 0 1082300 -346.56585 -346.56585 -57.988252 -85.188652 -4.4804371 -84.295666 -346.56585 0 1082400 -346.56588 -346.56588 -2.4294937 -3.0810736 -3.0997968 -1.1076107 -346.56588 0 1082500 -346.56588 -346.56588 0.88315612 -0.20847584 1.1672741 1.6906701 -346.56588 0 1082600 -346.56588 -346.56588 -0.34740634 -0.44694197 -0.4172445 -0.17803254 -346.56588 0 1082700 -346.56588 -346.56588 -0.0004365585 -0.010592553 -0.011438814 0.020721692 -346.56588 0 1082800 -346.56588 -346.56588 0.0022953102 0.00025346843 0.00092733925 0.005705123 -346.56588 0 1082900 -346.56588 -346.56588 -1.4417379e-06 8.5495561e-07 3.1355933e-07 -5.4937286e-06 -346.56588 0 1082922 -346.56588 -346.56588 2.1036995e-07 2.506933e-08 3.9636752e-07 2.09673e-07 -346.56588 0 Loop time of 22.0463 on 1 procs for 639 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 = -346.565606359 -346.565883328 -346.565883328 Force two-norm initial, final = 0.301667 5.70579e-10 Force max component initial, final = 0.280275 4.8674e-10 Final line search alpha, max atom move = 1 4.8674e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.645 | 20.645 | 20.645 | 0.0 | 93.64 Neigh | 0.29583 | 0.29583 | 0.29583 | 0.0 | 1.34 Comm | 0.29923 | 0.29923 | 0.29923 | 0.0 | 1.36 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.8045 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1082922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082922 -346.56346 -346.56346 4.1560242 -6.5647826 -0.49018511 19.52304 -346.56346 0 1083000 -346.56347 -346.56347 2.8567469 4.5993211 2.6782099 1.2927097 -346.56347 0 1083100 -346.56347 -346.56347 2.9485311 2.8404326 3.194642 2.8105188 -346.56347 0 1083200 -346.56348 -346.56348 0.45434841 1.1648868 0.30760962 -0.1094512 -346.56348 0 1083300 -346.56348 -346.56348 0.0096823761 0.30912927 -0.060394079 -0.21968807 -346.56348 0 1083400 -346.56348 -346.56348 -0.020286116 0.014582823 -0.01417352 -0.061267652 -346.56348 0 1083500 -346.56348 -346.56348 0.018321591 0.017307461 0.025535065 0.012122248 -346.56348 0 1083600 -346.56348 -346.56348 3.7911802e-05 -0.0003330385 -0.00012060744 0.00056738135 -346.56348 0 1083700 -346.56348 -346.56348 -4.0390098e-09 -3.4850576e-08 1.2473161e-08 1.0260385e-08 -346.56348 0 1083739 -346.56348 -346.56348 -9.220699e-08 -6.7348913e-08 -1.007244e-07 -1.0854766e-07 -346.56348 0 Loop time of 27.9589 on 1 procs for 817 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 = -346.563455828 -346.563475126 -346.563475126 Force two-norm initial, final = 0.0322482 2.02016e-10 Force max component initial, final = 0.0239747 1.33299e-10 Final line search alpha, max atom move = 1 1.33299e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.268 | 26.268 | 26.268 | 0.0 | 93.95 Neigh | 0.087168 | 0.087168 | 0.087168 | 0.0 | 0.31 Comm | 0.49755 | 0.49755 | 0.49755 | 0.0 | 1.78 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0023682 | 0.0023682 | 0.0023682 | 0.0 | 0.01 Other | | 1.103 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1083739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083739 -346.58647 -346.58647 -40.663307 54.461642 8.180125 -184.63169 -346.58647 0 1083800 -346.58666 -346.58666 0.60589715 11.235083 -2.4764978 -6.9408941 -346.58666 0 1083900 -346.58666 -346.58666 -0.54169769 -0.21183156 1.3812994 -2.7945609 -346.58666 0 1084000 -346.58666 -346.58666 -0.093186349 -0.93849611 1.1832905 -0.52435346 -346.58666 0 1084100 -346.58666 -346.58666 0.15346024 0.0065592546 -0.28483444 0.73865591 -346.58666 0 1084200 -346.58666 -346.58666 -0.052500674 -0.054616596 -0.028510698 -0.074374727 -346.58666 0 1084300 -346.58666 -346.58666 0.0057789991 -0.0030349644 -0.0020316135 0.022403575 -346.58666 0 1084400 -346.58666 -346.58666 0.021871176 -0.00050360647 0.011032419 0.055084714 -346.58666 0 1084500 -346.58666 -346.58666 -0.00017878333 0.00059043113 0.0010688273 -0.0021956084 -346.58666 0 1084600 -346.58666 -346.58666 -4.0867842e-06 1.5136058e-05 -2.0272473e-05 -7.1239381e-06 -346.58666 0 1084693 -346.58666 -346.58666 2.7945424e-08 1.7164549e-07 -9.84727e-08 1.0663484e-08 -346.58666 0 Loop time of 32.4532 on 1 procs for 954 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 = -346.586470464 -346.586662043 -346.586662043 Force two-norm initial, final = 0.244824 3.69026e-10 Force max component initial, final = 0.226733 2.10769e-10 Final line search alpha, max atom move = 1 2.10769e-10 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.994 | 29.994 | 29.994 | 0.0 | 92.42 Neigh | 0.48747 | 0.48747 | 0.48747 | 0.0 | 1.50 Comm | 0.49749 | 0.49749 | 0.49749 | 0.0 | 1.53 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.042691 | 0.042691 | 0.042691 | 0.0 | 0.13 Other | | 1.431 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1084693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084693 -346.63452 -346.63452 -87.118157 111.69103 12.311018 -385.35652 -346.63452 0 1084700 -346.63506 -346.63506 19.4108 28.802097 10.599608 18.830697 -346.63506 0 1084800 -346.6353 -346.6353 4.1130742 -2.8897866 -5.0684985 20.297508 -346.6353 0 1084900 -346.6353 -346.6353 1.1346865 -0.44877128 0.99012371 2.862707 -346.6353 0 1085000 -346.6353 -346.6353 0.70788306 -0.094108581 0.19900753 2.0187502 -346.6353 0 1085100 -346.6353 -346.6353 -0.15162271 0.27308803 -0.36761243 -0.36034373 -346.6353 0 1085200 -346.63531 -346.63531 0.083906098 0.42734335 0.3574653 -0.53309035 -346.63531 0 1085300 -346.63531 -346.63531 0.0034561559 -0.026465753 -0.13485652 0.17169074 -346.63531 0 1085400 -346.63531 -346.63531 -0.017798348 -0.12666345 -0.082379985 0.15564839 -346.63531 0 1085500 -346.63531 -346.63531 0.0028641624 -0.0059237028 0.0097820417 0.0047341484 -346.63531 0 1085600 -346.63531 -346.63531 -4.0012597e-05 -3.4988547e-05 -4.41308e-05 -4.0918443e-05 -346.63531 0 Loop time of 29.7227 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.634520807 -346.635305022 -346.635305022 Force two-norm initial, final = 0.508885 8.68952e-08 Force max component initial, final = 0.473201 5.41855e-08 Final line search alpha, max atom move = 1 5.41855e-08 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 92.65 Neigh | 0.3764 | 0.3764 | 0.3764 | 0.0 | 1.27 Comm | 0.42374 | 0.42374 | 0.42374 | 0.0 | 1.43 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 0.01 Other | | 1.381 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1085600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085600 -346.70736 -346.70736 -129.70336 165.43913 21.467452 -576.01665 -346.70736 0 1085700 -346.70909 -346.70909 0.30697988 -11.632503 20.683931 -8.130489 -346.70909 0 1085800 -346.70912 -346.70912 -0.66770762 1.0036018 -2.7544501 -0.25227463 -346.70912 0 1085900 -346.70912 -346.70912 0.88698106 -0.077688957 1.3523606 1.3862715 -346.70912 0 1086000 -346.70912 -346.70912 -0.026677834 -0.016138444 -0.024316714 -0.039578343 -346.70912 0 1086100 -346.70912 -346.70912 -0.068129898 -0.068144758 -0.11526754 -0.020977393 -346.70912 0 1086200 -346.70912 -346.70912 -0.00036703901 -0.00019111133 0.010193189 -0.011103195 -346.70912 0 1086300 -346.70912 -346.70912 -0.021740992 -0.022798084 -0.026349724 -0.01607517 -346.70912 0 1086400 -346.70912 -346.70912 -4.8333808e-06 0.00012963423 -0.00012714801 -1.698637e-05 -346.70912 0 1086500 -346.70912 -346.70912 -1.5811152e-08 1.8915322e-08 -6.6326355e-08 -2.2424886e-11 -346.70912 0 1086600 -346.70912 -346.70912 -2.3626993e-09 9.5740922e-09 -9.7889412e-09 -6.8732489e-09 -346.70912 0 1086684 -346.70912 -346.70912 -3.1208436e-09 -3.8219209e-10 1.1135355e-10 -9.0916923e-09 -346.70912 0 Loop time of 35.9766 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.707360393 -346.709123816 -346.709123816 Force two-norm initial, final = 0.760143 1.17263e-11 Force max component initial, final = 0.707236 1.11632e-11 Final line search alpha, max atom move = 1 1.11632e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.898 | 32.898 | 32.898 | 0.0 | 91.44 Neigh | 1.1138 | 1.1138 | 1.1138 | 0.0 | 3.10 Comm | 0.6191 | 0.6191 | 0.6191 | 0.0 | 1.72 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.06 Other | | 1.322 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 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 : 1086684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086684 -346.80452 -346.80452 -172.79496 209.08062 29.94596 -757.41147 -346.80452 0 1086700 -346.80722 -346.80722 45.191312 -7.6848082 45.488298 97.770446 -346.80722 0 1086800 -346.80761 -346.80761 2.5064051 3.5202983 3.6108978 0.38801921 -346.80761 0 1086900 -346.80761 -346.80761 -1.6857083 -3.34005 -1.4836248 -0.23345013 -346.80761 0 1087000 -346.80761 -346.80761 -1.9413934 -2.7409905 -1.0632959 -2.0198937 -346.80761 0 1087100 -346.80761 -346.80761 0.022277072 0.03082412 0.0051773744 0.030829721 -346.80761 0 1087200 -346.80761 -346.80761 -0.024062224 -0.040251173 -0.00027033129 -0.031665168 -346.80761 0 1087300 -346.80761 -346.80761 -0.0036474733 0.013251414 -0.017060929 -0.0071329051 -346.80761 0 1087400 -346.80761 -346.80761 0.0022833773 0.0026989766 0.0016896147 0.0024615406 -346.80761 0 1087500 -346.80761 -346.80761 1.5695264e-06 6.4135829e-06 7.5731984e-06 -9.2782022e-06 -346.80761 0 1087501 -346.80761 -346.80761 -9.1069391e-05 -0.00011286473 -5.4485621e-05 -0.00010585783 -346.80761 0 Loop time of 26.9251 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.804524711 -346.807612751 -346.807612751 Force two-norm initial, final = 0.996824 2.01827e-07 Force max component initial, final = 0.92978 1.38502e-07 Final line search alpha, max atom move = 1 1.38502e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.932 | 24.932 | 24.932 | 0.0 | 92.60 Neigh | 0.4041 | 0.4041 | 0.4041 | 0.0 | 1.50 Comm | 0.38736 | 0.38736 | 0.38736 | 0.0 | 1.44 Output | 0.020694 | 0.020694 | 0.020694 | 0.0 | 0.08 Modify | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.01 Other | | 1.179 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1087501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087501 -346.92512 -346.92512 -211.60744 247.37201 41.36749 -923.56183 -346.92512 0 1087600 -346.92973 -346.92973 -22.358815 -46.181011 -20.956801 0.061366942 -346.92973 0 1087700 -346.92979 -346.92979 5.2724901 4.4456359 4.7546903 6.6171441 -346.92979 0 1087800 -346.92979 -346.92979 0.78364133 2.0092963 -0.92122451 1.2628522 -346.92979 0 1087900 -346.92979 -346.92979 0.83838044 1.0515323 -0.76462116 2.2282302 -346.92979 0 1088000 -346.92979 -346.92979 -0.19067698 -0.10315325 -0.24698736 -0.22189034 -346.92979 0 1088100 -346.92979 -346.92979 -0.048331126 -0.082221092 -0.18280018 0.12002789 -346.92979 0 1088200 -346.92979 -346.92979 0.045199012 0.026231885 0.021038037 0.088327115 -346.92979 0 1088300 -346.92979 -346.92979 -0.00043596826 -0.0007704735 -0.00063819154 0.00010076026 -346.92979 0 1088400 -346.92979 -346.92979 1.4507079e-06 2.5055501e-06 2.7763386e-06 -9.2976517e-07 -346.92979 0 1088485 -346.92979 -346.92979 -1.2070788e-07 -1.2603099e-07 -1.7495601e-07 -6.1136634e-08 -346.92979 0 Loop time of 32.9951 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.925116104 -346.92979174 -346.92979174 Force two-norm initial, final = 1.21347 3.948e-10 Force max component initial, final = 1.13346 2.14669e-10 Final line search alpha, max atom move = 1 2.14669e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.787 | 29.787 | 29.787 | 0.0 | 90.28 Neigh | 1.1761 | 1.1761 | 1.1761 | 0.0 | 3.56 Comm | 0.55625 | 0.55625 | 0.55625 | 0.0 | 1.69 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.01 Other | | 1.473 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 128 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 : 1088485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088485 -347.06759 -347.06759 -245.25674 274.40029 58.650658 -1068.8212 -347.06759 0 1088500 -347.07303 -347.07303 -112.59982 49.217399 -230.55434 -156.46253 -347.07303 0 1088600 -347.07399 -347.07399 -1.2908639 0.55405541 -1.1161356 -3.3105116 -347.07399 0 1088700 -347.074 -347.074 2.0016182 -1.7978886 -1.31303 9.1157731 -347.074 0 1088800 -347.074 -347.074 -0.042935394 -0.18083419 0.15543796 -0.10340996 -347.074 0 1088900 -347.074 -347.074 0.0061243708 -0.036969153 0.084707629 -0.029365363 -347.074 0 1089000 -347.074 -347.074 0.0037230365 0.012941708 -0.029847873 0.028075274 -347.074 0 1089100 -347.074 -347.074 0.00033761072 3.0269609e-05 0.00040932697 0.00057323559 -347.074 0 1089200 -347.074 -347.074 1.9385937e-06 1.0920779e-05 -7.2464624e-06 2.1414648e-06 -347.074 0 1089300 -347.074 -347.074 6.2794233e-09 -1.7683151e-09 1.3211365e-08 7.3952201e-09 -347.074 0 1089362 -347.074 -347.074 -1.4616332e-09 -6.6389493e-10 -1.6180094e-09 -2.1029952e-09 -347.074 0 Loop time of 29.2135 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.067591279 -347.07399783 -347.07399783 Force two-norm initial, final = 1.40167 5.9065e-12 Force max component initial, final = 1.31135 2.58042e-12 Final line search alpha, max atom move = 1 2.58042e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.732 | 26.732 | 26.732 | 0.0 | 91.51 Neigh | 0.68766 | 0.68766 | 0.68766 | 0.0 | 2.35 Comm | 0.42445 | 0.42445 | 0.42445 | 0.0 | 1.45 Output | 0.041175 | 0.041175 | 0.041175 | 0.0 | 0.14 Modify | 0.0019476 | 0.0019476 | 0.0019476 | 0.0 | 0.01 Other | | 1.326 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 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 : 1089362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089362 -347.22948 -347.22948 -273.32707 286.43657 81.172757 -1187.5905 -347.22948 0 1089400 -347.23713 -347.23713 47.368278 37.778334 111.91553 -7.5890242 -347.23713 0 1089500 -347.23758 -347.23758 6.8351156 -0.8707491 12.405696 8.9703994 -347.23758 0 1089600 -347.23759 -347.23759 -1.2697052 -2.2442163 -1.3672283 -0.19767109 -347.23759 0 1089700 -347.23759 -347.23759 2.0995687 2.5572114 1.8676513 1.8738434 -347.23759 0 1089800 -347.23759 -347.23759 0.11145824 0.12451446 -0.019246859 0.22910713 -347.23759 0 1089900 -347.23759 -347.23759 0.067512124 -0.045131186 0.0012352587 0.2464323 -347.23759 0 1090000 -347.23759 -347.23759 0.074872654 0.13981387 0.11437299 -0.029568902 -347.23759 0 1090100 -347.23759 -347.23759 -4.1758863e-05 0.00035949184 0.00033125697 -0.0008160254 -347.23759 0 1090200 -347.23759 -347.23759 -4.1468532e-08 8.5529786e-08 1.9287256e-07 -4.0280794e-07 -347.23759 0 1090300 -347.23759 -347.23759 5.5295177e-08 9.1070219e-08 7.8427657e-08 -3.6123456e-09 -347.23759 0 1090366 -347.23759 -347.23759 -3.3521065e-08 -4.6290516e-08 -4.5553922e-08 -8.7187579e-09 -347.23759 0 Loop time of 33.5121 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.229480634 -347.237587611 -347.237587611 Force two-norm initial, final = 1.55371 8.06662e-11 Force max component initial, final = 1.45657 5.67433e-11 Final line search alpha, max atom move = 1 5.67433e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.515 | 30.515 | 30.515 | 0.0 | 91.06 Neigh | 0.96033 | 0.96033 | 0.96033 | 0.0 | 2.87 Comm | 0.46566 | 0.46566 | 0.46566 | 0.0 | 1.39 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.01 Other | | 1.569 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1090366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090366 -347.40701 -347.40701 -294.47225 279.6601 108.61064 -1271.6875 -347.40701 0 1090400 -347.4157 -347.4157 68.369956 37.050299 63.134174 104.92539 -347.4157 0 1090500 -347.41653 -347.41653 -13.115073 49.944579 -42.959085 -46.330715 -347.41653 0 1090600 -347.41656 -347.41656 2.208719 3.8416898 2.3989839 0.38548339 -347.41656 0 1090700 -347.41657 -347.41657 1.1847628 1.5892344 1.2673906 0.69766341 -347.41657 0 1090800 -347.41657 -347.41657 0.11079438 0.10621197 0.25287891 -0.026707737 -347.41657 0 1090900 -347.41657 -347.41657 0.078332179 -0.0050499147 0.13335396 0.10669249 -347.41657 0 1091000 -347.41657 -347.41657 -0.0028236862 0.0031274691 -0.010926432 -0.00067209615 -347.41657 0 1091100 -347.41657 -347.41657 6.2513958e-05 -0.0017448191 -0.028608021 0.030540382 -347.41657 0 1091200 -347.41657 -347.41657 -7.0903444e-09 -7.4965378e-07 8.7451207e-07 -1.4612933e-07 -347.41657 0 1091300 -347.41657 -347.41657 1.0399059e-07 1.0845309e-07 1.1423201e-07 8.9286662e-08 -347.41657 0 1091400 -347.41657 -347.41657 -3.5777057e-08 -6.330297e-08 -4.9112014e-09 -3.9116999e-08 -347.41657 0 1091436 -347.41657 -347.41657 -2.0245626e-10 -2.969307e-10 -2.7310294e-09 2.4205914e-09 -347.41657 0 Loop time of 36.4257 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.407010823 -347.416567574 -347.416567574 Force two-norm initial, final = 1.65908 8.13061e-12 Force max component initial, final = 1.55914 3.34722e-12 Final line search alpha, max atom move = 1 3.34722e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.573 | 32.573 | 32.573 | 0.0 | 89.42 Neigh | 1.6514 | 1.6514 | 1.6514 | 0.0 | 4.53 Comm | 0.56145 | 0.56145 | 0.56145 | 0.0 | 1.54 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0028319 | 0.0028319 | 0.0028319 | 0.0 | 0.01 Other | | 1.637 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 168 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 : 1091436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091436 -347.59474 -347.59474 -306.44342 250.85114 142.39717 -1312.5786 -347.59474 0 1091500 -347.60468 -347.60468 -15.905873 -29.172566 -52.796437 34.251385 -347.60468 0 1091600 -347.60519 -347.60519 21.723119 -8.137951 28.30962 44.997689 -347.60519 0 1091700 -347.60521 -347.60521 0.63961033 1.0749379 0.40731978 0.4365733 -347.60521 0 1091800 -347.60522 -347.60522 0.41894601 1.9277264 -2.0016156 1.3307272 -347.60522 0 1091900 -347.60522 -347.60522 0.28825757 0.32784637 0.20687951 0.33004683 -347.60522 0 1092000 -347.60522 -347.60522 0.021852476 -0.11723401 -0.10257816 0.2853696 -347.60522 0 1092100 -347.60522 -347.60522 0.046157616 0.18732916 -0.038681394 -0.010174915 -347.60522 0 1092200 -347.60522 -347.60522 0.00044197822 -0.0018066844 0.00028009791 0.0028525212 -347.60522 0 1092300 -347.60522 -347.60522 0.00026400374 0.00019092908 0.00033867844 0.00026240369 -347.60522 0 1092345 -347.60522 -347.60522 -1.0109595e-06 8.6025837e-07 -2.014797e-05 1.6254833e-05 -347.60522 0 Loop time of 31.1307 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.594736812 -347.605216817 -347.605216817 Force two-norm initial, final = 1.70756 3.34096e-08 Force max component initial, final = 1.60864 2.46836e-08 Final line search alpha, max atom move = 1 2.46836e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.705 | 27.705 | 27.705 | 0.0 | 88.99 Neigh | 1.5373 | 1.5373 | 1.5373 | 0.0 | 4.94 Comm | 0.48584 | 0.48584 | 0.48584 | 0.0 | 1.56 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0023427 | 0.0023427 | 0.0023427 | 0.0 | 0.01 Other | | 1.4 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 166 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 : 1092345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092345 -347.78524 -347.78524 -306.52989 197.03737 183.71328 -1300.3403 -347.78524 0 1092400 -347.79513 -347.79513 56.534655 157.55747 28.493696 -16.447203 -347.79513 0 1092500 -347.79578 -347.79578 -19.440938 -37.087937 -13.806147 -7.42873 -347.79578 0 1092600 -347.79581 -347.79581 -2.0314603 -3.1992581 -0.10939794 -2.785725 -347.79581 0 1092700 -347.79581 -347.79581 1.0876927 0.84220695 0.16269751 2.2581738 -347.79581 0 1092800 -347.79581 -347.79581 0.44225769 -0.9309502 -0.19001324 2.4477365 -347.79581 0 1092900 -347.79581 -347.79581 -0.19543941 -0.25128474 -0.090837562 -0.24419591 -347.79581 0 1093000 -347.79581 -347.79581 0.10482756 0.073546332 0.083135461 0.15780088 -347.79581 0 1093100 -347.79581 -347.79581 0.0031662207 0.0017124273 0.021289357 -0.013503122 -347.79581 0 1093200 -347.79581 -347.79581 -0.0023406502 0.00067312001 0.0051705777 -0.012865648 -347.79581 0 1093300 -347.79581 -347.79581 -0.0042401902 0.0017305418 0.012749566 -0.027200679 -347.79581 0 1093400 -347.79581 -347.79581 -0.0018279112 0.013317219 -0.018732672 -6.8280939e-05 -347.79581 0 1093500 -347.79581 -347.79581 -0.00056576722 0.0021196196 0.0021555927 -0.005972514 -347.79581 0 1093600 -347.79581 -347.79581 -0.0037296158 -0.0035616027 -0.0036577732 -0.0039694716 -347.79581 0 1093700 -347.79581 -347.79581 -0.0011383739 -0.0046073332 -0.0072556134 0.0084478249 -347.79581 0 1093800 -347.79581 -347.79581 -0.0017391765 -0.002890669 0.0035701243 -0.0058969848 -347.79581 0 1093900 -347.79581 -347.79581 -0.00099080626 -0.00073683568 -0.0011170857 -0.0011184974 -347.79581 0 1094000 -347.79581 -347.79581 -0.0012784434 -0.0012933622 -0.0015060481 -0.0010359199 -347.79581 0 1094100 -347.79581 -347.79581 -0.00065341244 -0.0011936352 -6.3879791e-05 -0.00070272234 -347.79581 0 1094200 -347.79581 -347.79581 2.2773635e-07 -5.993937e-06 6.0817429e-06 5.9540308e-07 -347.79581 0 1094300 -347.79581 -347.79581 1.0509794e-08 2.8658937e-08 8.0185015e-09 -5.1480573e-09 -347.79581 0 1094383 -347.79581 -347.79581 2.6966372e-09 7.4581329e-09 9.900436e-10 -3.5826479e-10 -347.79581 0 Loop time of 67.8214 on 1 procs for 2038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.785239532 -347.795810658 -347.795810658 Force two-norm initial, final = 1.68842 9.76135e-12 Force max component initial, final = 1.59301 9.13147e-12 Final line search alpha, max atom move = 1 9.13147e-12 Iterations, force evaluations = 2038 4076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.047 | 62.047 | 62.047 | 0.0 | 91.49 Neigh | 1.8394 | 1.8394 | 1.8394 | 0.0 | 2.71 Comm | 1.0854 | 1.0854 | 1.0854 | 0.0 | 1.60 Output | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.00 Modify | 0.082532 | 0.082532 | 0.082532 | 0.0 | 0.12 Other | | 2.766 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 1094383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094383 -347.96901 -347.96901 -292.79913 115.32543 233.07046 -1226.7933 -347.96901 0 1094400 -347.97683 -347.97683 16.058027 54.605518 -75.862525 69.431089 -347.97683 0 1094500 -347.97851 -347.97851 16.465562 14.628184 -39.941677 74.710178 -347.97851 0 1094600 -347.97868 -347.97868 -1.5035933 -1.8399098 -1.733036 -0.9378342 -347.97868 0 1094700 -347.97868 -347.97868 0.58997569 -0.34315828 2.2566321 -0.1435468 -347.97868 0 1094800 -347.97868 -347.97868 -0.4204956 -0.681139 0.078396817 -0.6587446 -347.97868 0 1094900 -347.97868 -347.97868 -0.17881132 -0.1374346 -0.23231755 -0.1666818 -347.97868 0 1095000 -347.97868 -347.97868 -0.19492621 -0.36898013 -0.55690707 0.34110856 -347.97868 0 1095100 -347.97868 -347.97868 0.43697892 0.080400347 0.66171618 0.56882024 -347.97868 0 1095200 -347.97868 -347.97868 0.1517258 0.13271196 0.20277655 0.1196889 -347.97868 0 1095300 -347.97868 -347.97868 -0.069361017 -0.17513748 -0.14090564 0.10796007 -347.97868 0 1095400 -347.97868 -347.97868 -0.07656386 -0.11777397 -0.11488891 0.0029713007 -347.97868 0 1095500 -347.97868 -347.97868 -0.022195573 0.0098746801 0.0080929999 -0.0845544 -347.97868 0 1095600 -347.97868 -347.97868 -0.0433732 -0.014040067 -0.014869612 -0.10120992 -347.97868 0 1095700 -347.97868 -347.97868 -0.044593386 -0.025867019 -0.017572444 -0.090340693 -347.97868 0 1095800 -347.97868 -347.97868 0.02081507 0.028817408 0.0029288034 0.030698999 -347.97868 0 1095900 -347.97868 -347.97868 0.00099265089 0.00031169829 0.0044530693 -0.0017868149 -347.97868 0 1096000 -347.97868 -347.97868 7.9446515e-05 9.5638899e-05 5.557041e-05 8.7130237e-05 -347.97868 0 1096062 -347.97868 -347.97868 3.4290076e-06 7.4464114e-05 8.7362229e-05 -0.00015153932 -347.97868 0 Loop time of 56.6873 on 1 procs for 1679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.969012575 -347.978683073 -347.978683073 Force two-norm initial, final = 1.59515 2.39286e-07 Force max component initial, final = 1.50234 1.85618e-07 Final line search alpha, max atom move = 1 1.85618e-07 Iterations, force evaluations = 1679 3358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.084 | 51.084 | 51.084 | 0.0 | 90.12 Neigh | 2.1539 | 2.1539 | 2.1539 | 0.0 | 3.80 Comm | 0.93322 | 0.93322 | 0.93322 | 0.0 | 1.65 Output | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.04 Modify | 0.0043104 | 0.0043104 | 0.0043104 | 0.0 | 0.01 Other | | 2.491 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 215 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 : 1096062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096062 -348.13512 -348.13512 -259.95644 11.763123 289.69661 -1081.3291 -348.13512 0 1096100 -348.14231 -348.14231 25.123088 28.965776 27.618572 18.784917 -348.14231 0 1096200 -348.14288 -348.14288 4.2145422 9.1414743 -7.8832479 11.3854 -348.14288 0 1096300 -348.14289 -348.14289 0.87149016 0.64991076 2.8149618 -0.85040211 -348.14289 0 1096400 -348.14289 -348.14289 -0.23334512 0.30783793 -0.43406262 -0.57381067 -348.14289 0 1096500 -348.14289 -348.14289 0.18363813 -0.5519411 0.90068661 0.20216889 -348.14289 0 1096600 -348.14289 -348.14289 -0.14729536 -0.616148 -0.30790499 0.4821669 -348.14289 0 1096700 -348.14289 -348.14289 -0.13237525 -0.31949544 0.16616887 -0.24379918 -348.14289 0 1096800 -348.14289 -348.14289 -0.14587931 -0.12014538 -0.0085049262 -0.30898764 -348.14289 0 1096900 -348.14289 -348.14289 0.0091774457 0.1377928 -0.0412337 -0.069026762 -348.14289 0 1096952 -348.14289 -348.14289 0.020860491 0.056073699 -0.023921928 0.030429702 -348.14289 0 Loop time of 30.0377 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135117072 -348.142887817 -348.142887817 Force two-norm initial, final = 1.42398 8.42752e-05 Force max component initial, final = 1.32375 6.86184e-05 Final line search alpha, max atom move = 1 6.86184e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.139 | 27.139 | 27.139 | 0.0 | 90.35 Neigh | 1.0932 | 1.0932 | 1.0932 | 0.0 | 3.64 Comm | 0.41567 | 0.41567 | 0.41567 | 0.0 | 1.38 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.08 Other | | 1.367 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 1096952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096952 -348.27242 -348.27242 -210.54086 -107.87915 350.64299 -874.38641 -348.27242 0 1097000 -348.27739 -348.27739 3.3588319 69.260934 -48.730888 -10.453551 -348.27739 0 1097100 -348.27767 -348.27767 -1.8505506 2.9392966 -0.11714168 -8.3738068 -348.27767 0 1097200 -348.27768 -348.27768 -0.94486016 -0.82904619 1.1274818 -3.1330161 -348.27768 0 1097300 -348.27768 -348.27768 -1.6633476 -0.033165999 -0.90802999 -4.0488467 -348.27768 0 1097400 -348.27768 -348.27768 0.20510157 -0.46427092 0.15380473 0.9257709 -348.27768 0 1097500 -348.27768 -348.27768 -0.16690437 -0.23298393 -0.22984363 -0.037885563 -348.27768 0 1097600 -348.27768 -348.27768 -0.045845538 -0.0067834692 0.013350495 -0.14410364 -348.27768 0 1097700 -348.27768 -348.27768 -0.020362046 -0.014858744 -0.039394496 -0.0068328999 -348.27768 0 1097800 -348.27768 -348.27768 -0.011397826 -0.013289161 -0.010496594 -0.010407724 -348.27768 0 1097900 -348.27768 -348.27768 -0.0082066394 0.00086382613 -0.010902109 -0.014581635 -348.27768 0 1098000 -348.27768 -348.27768 -0.0020552812 -0.0009464155 -0.002632043 -0.0025873851 -348.27768 0 1098100 -348.27768 -348.27768 -0.0013892867 -0.0016073177 -0.0014018631 -0.0011586793 -348.27768 0 1098200 -348.27768 -348.27768 -6.4659262e-08 -1.5453607e-07 -5.7808016e-07 5.3863844e-07 -348.27768 0 1098292 -348.27768 -348.27768 -1.5649463e-07 4.4087599e-09 -1.8504731e-07 -2.8884532e-07 -348.27768 0 Loop time of 44.6647 on 1 procs for 1340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.272420926 -348.277681145 -348.277681145 Force two-norm initial, final = 1.20326 4.28041e-10 Force max component initial, final = 1.0701 3.53569e-10 Final line search alpha, max atom move = 1 3.53569e-10 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.741 | 40.741 | 40.741 | 0.0 | 91.21 Neigh | 1.4845 | 1.4845 | 1.4845 | 0.0 | 3.32 Comm | 0.66314 | 0.66314 | 0.66314 | 0.0 | 1.48 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.0034821 | 0.0034821 | 0.0034821 | 0.0 | 0.01 Other | | 1.772 | | | 3.97 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: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 1098292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098292 -348.3719 -348.3719 -149.55615 -234.69301 407.94164 -621.9171 -348.3719 0 1098300 -348.37377 -348.37377 15.275083 -33.948894 47.146135 32.628007 -348.37377 0 1098400 -348.37468 -348.37468 1.3034256 7.2741229 -8.2284439 4.8645979 -348.37468 0 1098500 -348.3747 -348.3747 0.49271854 1.95409 1.2437447 -1.7196791 -348.3747 0 1098600 -348.37471 -348.37471 2.1551555 1.9980961 1.6775723 2.7897981 -348.37471 0 1098700 -348.37471 -348.37471 -0.20370539 -0.057327275 -0.29451586 -0.25927302 -348.37471 0 1098800 -348.37471 -348.37471 0.017172056 0.029839153 -0.013766848 0.035443863 -348.37471 0 1098900 -348.37471 -348.37471 0.048420998 0.086595933 -0.011725994 0.070393055 -348.37471 0 1099000 -348.37471 -348.37471 0.0001655706 -0.019288119 0.018646338 0.0011384924 -348.37471 0 1099041 -348.37471 -348.37471 -1.620554e-06 2.6874233e-05 -1.329277e-05 -1.8443125e-05 -348.37471 0 Loop time of 25.2508 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.371903717 -348.374706154 -348.374706154 Force two-norm initial, final = 0.981771 7.60512e-07 Force max component initial, final = 0.760948 1.4313e-07 Final line search alpha, max atom move = 1 1.4313e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 89.62 Neigh | 0.84498 | 0.84498 | 0.84498 | 0.0 | 3.35 Comm | 0.45779 | 0.45779 | 0.45779 | 0.0 | 1.81 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.042731 | 0.042731 | 0.042731 | 0.0 | 0.17 Other | | 1.276 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1099041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099041 -348.42906 -348.42906 -84.501702 -350.71677 451.64702 -354.43536 -348.42906 0 1099100 -348.43008 -348.43008 -1.7843367 1.6229363 -2.9295168 -4.0464296 -348.43008 0 1099200 -348.43011 -348.43011 -0.87913714 -1.8230818 0.31513464 -1.1294643 -348.43011 0 1099300 -348.43011 -348.43011 -0.74764117 -0.73591887 -0.54383848 -0.96316618 -348.43011 0 1099400 -348.43011 -348.43011 0.054706936 -0.038790578 0.079249772 0.12366161 -348.43011 0 1099500 -348.43011 -348.43011 0.027696711 0.034083208 0.11157557 -0.062568646 -348.43011 0 1099600 -348.43011 -348.43011 0.095618339 0.15855409 0.098603618 0.029697304 -348.43011 0 1099700 -348.43011 -348.43011 0.0023695046 0.0079833558 0.028323056 -0.029197898 -348.43011 0 1099800 -348.43011 -348.43011 -3.5248597e-06 0.00013406998 -0.0001460397 1.3951445e-06 -348.43011 0 1099900 -348.43011 -348.43011 5.603736e-09 3.4797613e-09 1.4964925e-08 -1.6334783e-09 -348.43011 0 1099998 -348.43011 -348.43011 -7.9804467e-09 -2.1061041e-08 -5.7841553e-09 2.9038562e-09 -348.43011 0 Loop time of 31.6619 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.429056158 -348.430111964 -348.430111964 Force two-norm initial, final = 0.833947 2.80868e-11 Force max component initial, final = 0.552529 2.57693e-11 Final line search alpha, max atom move = 1 2.57693e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.951 | 28.951 | 28.951 | 0.0 | 91.44 Neigh | 0.66778 | 0.66778 | 0.66778 | 0.0 | 2.11 Comm | 0.65624 | 0.65624 | 0.65624 | 0.0 | 2.07 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.022899 | 0.022899 | 0.022899 | 0.0 | 0.07 Other | | 1.364 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1099998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099998 -348.44526 -348.44526 -25.819197 -449.42061 474.22623 -102.26321 -348.44526 0 1100000 -348.44546 -348.44546 -12.765696 6.086594 -41.718499 -2.6651836 -348.44546 0 1100100 -348.44555 -348.44555 1.1345968 3.809869 -0.04425871 -0.3618198 -348.44555 0 1100200 -348.44555 -348.44555 -2.2620725 -2.6932187 -2.6168789 -1.4761198 -348.44555 0 1100300 -348.44555 -348.44555 -1.879723 -0.89994205 -2.1932004 -2.5460266 -348.44555 0 1100400 -348.44555 -348.44555 0.027275244 0.12953737 0.060681667 -0.1083933 -348.44555 0 1100500 -348.44555 -348.44555 -0.0062275751 -0.0091796617 0.018685451 -0.028188515 -348.44555 0 1100600 -348.44555 -348.44555 -0.014851413 -0.013976714 -0.022280282 -0.008297244 -348.44555 0 1100700 -348.44555 -348.44555 0.0036759211 0.0042989572 0.0038910419 0.0028377641 -348.44555 0 1100800 -348.44555 -348.44555 2.2218715e-05 -9.0358013e-05 0.00017394581 -1.6931653e-05 -348.44555 0 1100900 -348.44555 -348.44555 3.0485626e-06 1.788049e-06 2.9750211e-06 4.3826179e-06 -348.44555 0 1101000 -348.44555 -348.44555 1.5120397e-08 3.0934257e-08 1.3611523e-08 8.1541236e-10 -348.44555 0 1101034 -348.44555 -348.44555 9.2636008e-09 1.4001537e-08 8.7030508e-09 5.0862148e-09 -348.44555 0 Loop time of 33.8239 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.445259607 -348.445552169 -348.445552169 Force two-norm initial, final = 0.810177 2.56231e-11 Force max component initial, final = 0.580102 1.71327e-11 Final line search alpha, max atom move = 1 1.71327e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.482 | 31.482 | 31.482 | 0.0 | 93.08 Neigh | 0.41441 | 0.41441 | 0.41441 | 0.0 | 1.23 Comm | 0.50054 | 0.50054 | 0.50054 | 0.0 | 1.48 Output | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.00 Modify | 0.019206 | 0.019206 | 0.019206 | 0.0 | 0.06 Other | | 1.407 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1101034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101034 -348.42731 -348.42731 31.845662 -505.82281 476.75918 124.60062 -348.42731 0 1101100 -348.42764 -348.42764 2.7613423 -2.3244219 2.669881 7.9385679 -348.42764 0 1101200 -348.42764 -348.42764 -0.83398386 0.077917101 -1.4505846 -1.1292841 -348.42764 0 1101300 -348.42764 -348.42764 -0.00080829804 0.34158925 0.7050282 -1.0490423 -348.42764 0 1101400 -348.42764 -348.42764 0.084939064 0.092169458 0.091525676 0.07112206 -348.42764 0 1101500 -348.42764 -348.42764 0.029838898 0.012905932 0.047554618 0.029056144 -348.42764 0 1101600 -348.42764 -348.42764 0.018117317 0.001943708 0.028958662 0.023449582 -348.42764 0 1101700 -348.42764 -348.42764 0.0066033332 0.0048023535 0.0096515303 0.0053561158 -348.42764 0 1101800 -348.42764 -348.42764 -0.00085515497 -0.00085060834 -0.00082460144 -0.00089025513 -348.42764 0 1101900 -348.42764 -348.42764 2.722106e-08 -3.8291666e-08 7.5289257e-08 4.4665587e-08 -348.42764 0 1101974 -348.42764 -348.42764 -2.7266794e-08 -2.7186821e-08 -3.2225706e-08 -2.2387854e-08 -348.42764 0 Loop time of 30.7527 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 = -348.427311356 -348.427641956 -348.427641956 Force two-norm initial, final = 0.86516 6.69364e-11 Force max component initial, final = 0.618737 3.94069e-11 Final line search alpha, max atom move = 1 3.94069e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.717 | 28.717 | 28.717 | 0.0 | 93.38 Neigh | 0.22612 | 0.22612 | 0.22612 | 0.0 | 0.74 Comm | 0.42244 | 0.42244 | 0.42244 | 0.0 | 1.37 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.07 Other | | 1.364 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 32 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101974 -348.38516 -348.38516 63.752562 -527.44499 450.4541 268.24857 -348.38516 0 1102000 -348.38583 -348.38583 -9.7124306 2.1009838 -25.155084 -6.0831916 -348.38583 0 1102100 -348.38588 -348.38588 1.7640271 1.6949791 4.5394037 -0.94230154 -348.38588 0 1102200 -348.38588 -348.38588 0.31962165 -0.14954002 0.46572755 0.64267741 -348.38588 0 1102300 -348.38588 -348.38588 0.021400101 0.12220412 -0.02084158 -0.037162238 -348.38588 0 1102400 -348.38588 -348.38588 0.0058233315 0.015292882 0.0015147465 0.0006623664 -348.38588 0 Loop time of 14.2854 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.385164906 -348.385877085 -348.385877085 Force two-norm initial, final = 0.915492 2.32707e-05 Force max component initial, final = 0.645205 1.87156e-05 Final line search alpha, max atom move = 1 1.87156e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.919 | 12.919 | 12.919 | 0.0 | 90.43 Neigh | 0.56266 | 0.56266 | 0.56266 | 0.0 | 3.94 Comm | 0.17618 | 0.17618 | 0.17618 | 0.0 | 1.23 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.037781 | 0.037781 | 0.037781 | 0.0 | 0.26 Other | | 0.5899 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1102400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102400 -348.3297 -348.3297 89.631261 -503.54287 411.15936 361.27729 -348.3297 0 1102500 -348.33073 -348.33073 -2.0980989 -0.55648578 0.58472868 -6.3225397 -348.33073 0 1102600 -348.33074 -348.33074 0.67776367 -0.54543294 1.9632952 0.61542877 -348.33074 0 1102700 -348.33074 -348.33074 -0.21120316 -0.41305734 -0.11067982 -0.10987233 -348.33074 0 1102800 -348.33074 -348.33074 0.12672501 0.020308049 0.20919207 0.1506749 -348.33074 0 1102900 -348.33074 -348.33074 -0.037246016 -0.026602025 -0.032664194 -0.052471829 -348.33074 0 1102934 -348.33074 -348.33074 0.00038962988 0.00076241826 0.00092410533 -0.00051763395 -348.33074 0 Loop time of 17.888 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.329699441 -348.330739451 -348.330739451 Force two-norm initial, final = 0.919768 5.21853e-06 Force max component initial, final = 0.616005 1.31404e-06 Final line search alpha, max atom move = 1 1.31404e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 91.12 Neigh | 0.48942 | 0.48942 | 0.48942 | 0.0 | 2.74 Comm | 0.36591 | 0.36591 | 0.36591 | 0.0 | 2.05 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.01 Other | | 0.7305 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 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 : 1102934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102934 -348.27093 -348.27093 99.633664 -448.155 354.66284 392.39316 -348.27093 0 1103000 -348.27203 -348.27203 4.0279551 9.2474825 -12.94214 15.778523 -348.27203 0 1103100 -348.27204 -348.27204 -0.3846523 -0.6883409 0.56338856 -1.0290046 -348.27204 0 1103200 -348.27204 -348.27204 -0.024247169 -0.12317999 0.034011388 0.016427097 -348.27204 0 1103300 -348.27204 -348.27204 -0.26128128 -0.88918562 -0.12907524 0.23441701 -348.27204 0 1103400 -348.27204 -348.27204 0.085820776 0.064033637 0.21305442 -0.01962573 -348.27204 0 1103500 -348.27204 -348.27204 -0.00096371267 4.9860223e-05 -0.0004473541 -0.0024936441 -348.27204 0 1103592 -348.27204 -348.27204 0.00025184723 0.00027954313 0.00021071331 0.00026528525 -348.27204 0 Loop time of 21.8038 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.270929128 -348.272043529 -348.272043529 Force two-norm initial, final = 0.860235 5.47957e-07 Force max component initial, final = 0.548295 3.42143e-07 Final line search alpha, max atom move = 1 3.42143e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 92.29 Neigh | 0.42098 | 0.42098 | 0.42098 | 0.0 | 1.93 Comm | 0.30689 | 0.30689 | 0.30689 | 0.0 | 1.41 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.02196 | 0.02196 | 0.02196 | 0.0 | 0.10 Other | | 0.9301 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 1103592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103592 -348.21705 -348.21705 92.227099 -371.14409 285.27103 362.55436 -348.21705 0 1103600 -348.21771 -348.21771 107.71247 51.995194 192.79938 78.342846 -348.21771 0 1103700 -348.21797 -348.21797 -0.50118037 3.0401083 8.2723372 -12.815987 -348.21797 0 1103800 -348.21797 -348.21797 0.18154432 0.67170074 -0.39097127 0.2639035 -348.21797 0 1103900 -348.21797 -348.21797 0.1911452 -0.081712934 0.63787288 0.01727567 -348.21797 0 1104000 -348.21797 -348.21797 -0.19478095 -0.18978246 -0.30765325 -0.086907152 -348.21797 0 1104100 -348.21797 -348.21797 0.089506558 0.11542229 0.10644028 0.046657107 -348.21797 0 1104200 -348.21797 -348.21797 0.073763128 0.033190798 0.041138779 0.14695981 -348.21797 0 1104300 -348.21797 -348.21797 -0.067187434 -0.068893994 -0.066978962 -0.065689345 -348.21797 0 1104400 -348.21797 -348.21797 6.5559676e-05 -0.00052782632 -0.00098740481 0.0017119102 -348.21797 0 1104500 -348.21797 -348.21797 0.0003777172 -0.0034524193 -0.0001569626 0.0047425335 -348.21797 0 1104600 -348.21797 -348.21797 2.9846211e-06 2.1972677e-06 2.0575049e-06 4.6990907e-06 -348.21797 0 1104700 -348.21797 -348.21797 -1.0954905e-08 4.6178725e-07 -5.4145101e-07 4.6799049e-08 -348.21797 0 1104800 -348.21797 -348.21797 -2.8502854e-09 -8.0607497e-10 -3.6326525e-09 -4.1121286e-09 -348.21797 0 1104874 -348.21797 -348.21797 -6.5976219e-12 -6.2730511e-11 -1.2968052e-09 1.3397429e-09 -348.21797 0 Loop time of 42.4944 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.217052486 -348.217968303 -348.217968303 Force two-norm initial, final = 0.736448 3.08459e-12 Force max component initial, final = 0.454121 1.63915e-12 Final line search alpha, max atom move = 1 1.63915e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.822 | 38.822 | 38.822 | 0.0 | 91.36 Neigh | 0.91069 | 0.91069 | 0.91069 | 0.0 | 2.14 Comm | 0.61637 | 0.61637 | 0.61637 | 0.0 | 1.45 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.09 Other | | 2.105 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 1104874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104874 -348.17413 -348.17413 73.789385 -279.2014 209.73755 290.832 -348.17413 0 1104900 -348.17466 -348.17466 -36.274199 -7.7183355 -46.768858 -54.335404 -348.17466 0 1105000 -348.17471 -348.17471 0.36050246 -0.74031952 0.73890383 1.0829231 -348.17471 0 1105100 -348.17471 -348.17471 -0.054656651 0.085147276 0.042859123 -0.29197635 -348.17471 0 1105200 -348.17471 -348.17471 0.10923872 0.09010137 -0.014463663 0.25207845 -348.17471 0 1105300 -348.17471 -348.17471 -0.0022896911 -0.003445063 -0.0021493332 -0.0012746772 -348.17471 0 1105400 -348.17471 -348.17471 -0.00025314484 -0.00022455661 -0.00026858919 -0.00026628873 -348.17471 0 1105500 -348.17471 -348.17471 -1.7748732e-05 -9.255172e-06 2.4622196e-05 -6.8613221e-05 -348.17471 0 Loop time of 20.7946 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.174127057 -348.174711667 -348.174711667 Force two-norm initial, final = 0.566105 9.35614e-08 Force max component initial, final = 0.355886 8.39545e-08 Final line search alpha, max atom move = 1 8.39545e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 93.22 Neigh | 0.29276 | 0.29276 | 0.29276 | 0.0 | 1.41 Comm | 0.24854 | 0.24854 | 0.24854 | 0.0 | 1.20 Output | 0.020625 | 0.020625 | 0.020625 | 0.0 | 0.10 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.8458 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1105500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105500 -348.14626 -348.14626 48.258732 -174.34603 129.55668 189.56555 -348.14626 0 1105600 -348.1465 -348.1465 -1.4636696 -4.2031914 2.66387 -2.8516874 -348.1465 0 1105700 -348.1465 -348.1465 -1.3702087 -1.8016722 -1.9230132 -0.38594077 -348.1465 0 1105800 -348.1465 -348.1465 0.033340455 -0.50102819 -0.42862106 1.0296706 -348.1465 0 1105816 -348.1465 -348.1465 -0.039554847 -0.0030224059 -0.017024068 -0.098618068 -348.1465 0 Loop time of 10.6518 on 1 procs for 316 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.146256242 -348.146504534 -348.146504534 Force two-norm initial, final = 0.359602 0.000146271 Force max component initial, final = 0.231982 0.00012068 Final line search alpha, max atom move = 1 0.00012068 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6629 | 9.6629 | 9.6629 | 0.0 | 90.72 Neigh | 0.40874 | 0.40874 | 0.40874 | 0.0 | 3.84 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.20 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.021006 | 0.021006 | 0.021006 | 0.0 | 0.20 Other | | 0.4311 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1105816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105816 -348.13582 -348.13582 18.408693 -64.130991 47.854723 71.502346 -348.13582 0 1105900 -348.13586 -348.13586 -0.10990481 0.53107105 -0.051731081 -0.80905441 -348.13586 0 1106000 -348.13586 -348.13586 0.1656331 0.14553255 0.72230002 -0.37093325 -348.13586 0 1106100 -348.13586 -348.13586 0.88839663 0.7938887 1.368751 0.5025502 -348.13586 0 1106200 -348.13586 -348.13586 0.0032805928 -0.017740296 -0.0033106185 0.030892693 -348.13586 0 1106300 -348.13586 -348.13586 0.0006902001 0.0020120886 0.0015721898 -0.0015136782 -348.13586 0 1106400 -348.13586 -348.13586 0.00034028505 0.00015676698 -0.00012670164 0.00099078982 -348.13586 0 1106500 -348.13586 -348.13586 -1.6056997e-06 -2.0211625e-06 -1.9641895e-06 -8.317471e-07 -348.13586 0 1106600 -348.13586 -348.13586 2.625873e-07 3.802656e-07 3.2642903e-07 8.1067266e-08 -348.13586 0 1106671 -348.13586 -348.13586 3.0492937e-09 3.0806104e-09 2.7839058e-09 3.2833649e-09 -348.13586 0 Loop time of 27.9206 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135815501 -348.135857523 -348.135857523 Force two-norm initial, final = 0.134444 7.72712e-12 Force max component initial, final = 0.0875057 4.01818e-12 Final line search alpha, max atom move = 1 4.01818e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.104 | 26.104 | 26.104 | 0.0 | 93.49 Neigh | 0.19869 | 0.19869 | 0.19869 | 0.0 | 0.71 Comm | 0.30562 | 0.30562 | 0.30562 | 0.0 | 1.09 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.01 Other | | 1.31 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1106671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106671 -348.1437 -348.1437 -12.396207 47.894546 -33.732749 -51.350417 -348.1437 0 1106700 -348.14372 -348.14372 0.86148864 -0.16782953 -0.073516195 2.8258116 -348.14372 0 1106800 -348.14373 -348.14373 -0.036636323 0.29935822 1.1872555 -1.5965227 -348.14373 0 1106900 -348.14373 -348.14373 -0.00761346 -0.0095956208 0.06348039 -0.076725149 -348.14373 0 1107000 -348.14373 -348.14373 0.055616027 0.032865854 0.031121597 0.10286063 -348.14373 0 1107100 -348.14373 -348.14373 -7.2509958e-05 -0.0016942451 0.0085302226 -0.0070535074 -348.14373 0 1107200 -348.14373 -348.14373 -0.00037502012 0.0015016634 -0.0079664749 0.0053397512 -348.14373 0 1107300 -348.14373 -348.14373 -0.002340518 0.010476685 0.0073579991 -0.024856238 -348.14373 0 1107400 -348.14373 -348.14373 0.00013888315 0.002757746 0.0013671068 -0.0037082033 -348.14373 0 1107500 -348.14373 -348.14373 5.2567226e-07 6.1376671e-06 -3.7436352e-06 -8.1701519e-07 -348.14373 0 1107600 -348.14373 -348.14373 2.987892e-08 -1.2857632e-08 2.2134584e-07 -1.1885145e-07 -348.14373 0 1107700 -348.14373 -348.14373 9.8330937e-09 -4.2896042e-09 -2.7565924e-08 6.1354809e-08 -348.14373 0 1107770 -348.14373 -348.14373 -4.9401411e-09 3.4210274e-09 -1.6539634e-08 -1.7018169e-09 -348.14373 0 Loop time of 35.8206 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.143701003 -348.143726372 -348.143726372 Force two-norm initial, final = 0.0979056 2.14905e-11 Force max component initial, final = 0.0628447 2.0242e-11 Final line search alpha, max atom move = 1 2.0242e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.771 | 33.771 | 33.771 | 0.0 | 94.28 Neigh | 0.096463 | 0.096463 | 0.096463 | 0.0 | 0.27 Comm | 0.45663 | 0.45663 | 0.45663 | 0.0 | 1.27 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.01 Other | | 1.493 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1107770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107770 -348.16925 -348.16925 -43.028773 154.455 -113.86732 -169.67399 -348.16925 0 1107800 -348.16944 -348.16944 0.56056325 1.2670037 1.8749253 -1.4602392 -348.16944 0 1107900 -348.16945 -348.16945 -0.27059341 -0.22658506 -0.23968914 -0.34550605 -348.16945 0 1108000 -348.16945 -348.16945 0.58116113 0.72265035 0.73838035 0.28245268 -348.16945 0 1108039 -348.16945 -348.16945 0.011563272 -0.0079274597 -0.0081959193 0.050813195 -348.16945 0 Loop time of 9.0814 on 1 procs for 269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.169246594 -348.169448748 -348.169448748 Force two-norm initial, final = 0.31956 0.000109074 Force max component initial, final = 0.207651 6.21885e-05 Final line search alpha, max atom move = 1 6.21885e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0961 | 8.0961 | 8.0961 | 0.0 | 89.15 Neigh | 0.4324 | 0.4324 | 0.4324 | 0.0 | 4.76 Comm | 0.083436 | 0.083436 | 0.083436 | 0.0 | 0.92 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.016887 | 0.016887 | 0.016887 | 0.0 | 0.19 Other | | 0.4524 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 1108039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108039 -348.21027 -348.21027 -68.94339 255.49708 -190.99344 -271.33381 -348.21027 0 1108100 -348.21076 -348.21076 0.20798535 0.61471371 -1.6587405 1.6679828 -348.21076 0 1108200 -348.21078 -348.21078 -0.3729058 -0.5171886 0.22256676 -0.82409555 -348.21078 0 1108300 -348.21078 -348.21078 -0.44058657 -0.2366073 -1.4417905 0.35663813 -348.21078 0 1108400 -348.21078 -348.21078 -0.13790956 -0.16276004 -0.31987824 0.068909595 -348.21078 0 1108500 -348.21078 -348.21078 -0.0018872122 -0.039682567 -0.093588064 0.12760899 -348.21078 0 1108600 -348.21078 -348.21078 0.020291826 0.13258389 -0.0066050555 -0.065103359 -348.21078 0 1108700 -348.21078 -348.21078 -0.035612274 -0.08598967 0.002592886 -0.023440038 -348.21078 0 1108728 -348.21078 -348.21078 -0.029586415 -0.016413147 0.013689485 -0.086035583 -348.21078 0 Loop time of 22.6028 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.210266674 -348.210780909 -348.210780909 Force two-norm initial, final = 0.52181 0.000110767 Force max component initial, final = 0.33205 0.000105294 Final line search alpha, max atom move = 1 0.000105294 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 92.78 Neigh | 0.31465 | 0.31465 | 0.31465 | 0.0 | 1.39 Comm | 0.36257 | 0.36257 | 0.36257 | 0.0 | 1.60 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.10 Other | | 0.9329 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108728 -348.2629 -348.2629 -87.427615 348.44817 -264.69518 -346.03583 -348.2629 0 1108800 -348.26374 -348.26374 11.989696 8.9974525 4.6058063 22.365829 -348.26374 0 1108900 -348.26376 -348.26376 -1.3378802 -1.8955892 -2.7542799 0.63622846 -348.26376 0 1109000 -348.26376 -348.26376 -0.46339852 -0.83818846 -0.99071691 0.43870981 -348.26376 0 1109100 -348.26376 -348.26376 0.079640935 0.053347004 0.16271204 0.022863759 -348.26376 0 1109200 -348.26376 -348.26376 0.044119785 0.034242245 0.085914495 0.012202614 -348.26376 0 1109300 -348.26376 -348.26376 -0.013682474 -0.015479986 -0.023298497 -0.0022689386 -348.26376 0 1109400 -348.26376 -348.26376 0.0010157472 0.001203767 0.0012462342 0.00059724043 -348.26376 0 1109500 -348.26376 -348.26376 4.1219619e-09 -1.107481e-07 3.1258751e-07 -1.8947352e-07 -348.26376 0 1109571 -348.26376 -348.26376 -1.8554194e-09 -8.1111949e-09 1.8268565e-08 -1.5723629e-08 -348.26376 0 Loop time of 28.1795 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.26290373 -348.263761097 -348.263761097 Force two-norm initial, final = 0.694006 3.228e-11 Force max component initial, final = 0.426391 2.23567e-11 Final line search alpha, max atom move = 1 2.23567e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.071 | 26.071 | 26.071 | 0.0 | 92.52 Neigh | 0.60864 | 0.60864 | 0.60864 | 0.0 | 2.16 Comm | 0.4421 | 0.4421 | 0.4421 | 0.0 | 1.57 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.022908 | 0.022908 | 0.022908 | 0.0 | 0.08 Other | | 1.035 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1109571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109571 -348.32145 -348.32145 -94.475066 426.22013 -331.91331 -377.73202 -348.32145 0 1109600 -348.32245 -348.32245 17.921082 67.957864 -69.502339 55.30772 -348.32245 0 1109700 -348.32251 -348.32251 -4.1225681 -5.7219808 1.1116666 -7.75739 -348.32251 0 1109800 -348.32251 -348.32251 0.71507692 2.2260417 -0.23028077 0.14946982 -348.32251 0 1109900 -348.32252 -348.32252 -0.51687118 1.3316303 -1.2616032 -1.6206406 -348.32252 0 1110000 -348.32252 -348.32252 0.2449586 -0.074464567 0.86541638 -0.056076004 -348.32252 0 1110100 -348.32252 -348.32252 -0.21619571 -0.19615631 -0.2272067 -0.22522413 -348.32252 0 1110200 -348.32252 -348.32252 0.0014421779 0.0069010596 -0.033907881 0.031333355 -348.32252 0 1110231 -348.32252 -348.32252 -0.044602886 -0.056191302 -0.0046038565 -0.073013498 -348.32252 0 Loop time of 22.8197 on 1 procs for 660 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 = -348.321447706 -348.322515659 -348.322515659 Force two-norm initial, final = 0.81829 0.000115096 Force max component initial, final = 0.521517 8.93459e-05 Final line search alpha, max atom move = 1 8.93459e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 90.86 Neigh | 0.65697 | 0.65697 | 0.65697 | 0.0 | 2.88 Comm | 0.36272 | 0.36272 | 0.36272 | 0.0 | 1.59 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0018945 | 0.0018945 | 0.0018945 | 0.0 | 0.01 Other | | 1.063 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1110231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110231 -348.37813 -348.37813 -91.070768 480.49125 -391.39673 -362.30682 -348.37813 0 1110300 -348.37916 -348.37916 2.5937472 3.9330056 1.022001 2.8262348 -348.37916 0 1110400 -348.37918 -348.37918 1.1063935 1.0003308 2.6718505 -0.35300083 -348.37918 0 1110500 -348.37918 -348.37918 0.056790709 -2.0690101 0.37770268 1.8616795 -348.37918 0 1110600 -348.37918 -348.37918 0.09442808 0.018803337 0.11963568 0.14484522 -348.37918 0 1110700 -348.37918 -348.37918 -0.056802942 0.029812525 -0.29586243 0.095641083 -348.37918 0 1110800 -348.37918 -348.37918 0.20243507 0.11219742 0.24368661 0.25142116 -348.37918 0 1110900 -348.37918 -348.37918 0.00368185 0.0047924709 0.010299486 -0.0040464072 -348.37918 0 1110932 -348.37918 -348.37918 -0.0018215215 -0.0099563493 -0.0073901968 0.011881982 -348.37918 0 Loop time of 23.3074 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.378129931 -348.379180144 -348.379180144 Force two-norm initial, final = 0.888325 2.10857e-05 Force max component initial, final = 0.587865 1.45384e-05 Final line search alpha, max atom move = 1 1.45384e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.263 | 21.263 | 21.263 | 0.0 | 91.23 Neigh | 0.55191 | 0.55191 | 0.55191 | 0.0 | 2.37 Comm | 0.44021 | 0.44021 | 0.44021 | 0.0 | 1.89 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 1.05 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1110932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110932 -348.42336 -348.42336 -72.42478 509.94171 -438.09736 -289.11869 -348.42336 0 1111000 -348.42412 -348.42412 -0.90397974 -0.72866566 -4.567308 2.5840345 -348.42412 0 1111100 -348.42413 -348.42413 -1.1717291 -0.27794598 -0.47917386 -2.7580675 -348.42413 0 1111200 -348.42413 -348.42413 0.54012711 0.58939416 0.96100187 0.069985291 -348.42413 0 1111300 -348.42413 -348.42413 -0.083710341 -0.062022289 -0.050904284 -0.13820445 -348.42413 0 1111400 -348.42413 -348.42413 -0.0024639971 -0.0022293083 -0.0026053497 -0.0025573332 -348.42413 0 1111500 -348.42413 -348.42413 1.2429545e-05 1.7494443e-05 5.3537441e-06 1.4440448e-05 -348.42413 0 1111563 -348.42413 -348.42413 -2.9756094e-09 -1.5715608e-07 6.1776662e-08 8.6452586e-08 -348.42413 0 Loop time of 21.0034 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.423361553 -348.424130646 -348.424130646 Force two-norm initial, final = 0.901577 2.62683e-10 Force max component initial, final = 0.62384 1.92171e-10 Final line search alpha, max atom move = 1 1.92171e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.229 | 19.229 | 19.229 | 0.0 | 91.55 Neigh | 0.49915 | 0.49915 | 0.49915 | 0.0 | 2.38 Comm | 0.36883 | 0.36883 | 0.36883 | 0.0 | 1.76 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.042095 | 0.042095 | 0.042095 | 0.0 | 0.20 Other | | 0.8645 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1111563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111563 -348.44643 -348.44643 -35.407438 506.13371 -466.85512 -145.5009 -348.44643 0 1111600 -348.4468 -348.4468 -3.8504377 -5.9401896 -3.0383142 -2.5728092 -348.4468 0 1111700 -348.4468 -348.4468 0.58444562 1.3161815 -1.2585106 1.6956659 -348.4468 0 1111800 -348.44681 -348.44681 -2.0728021 -1.0426098 -3.4073573 -1.7684393 -348.44681 0 1111900 -348.44681 -348.44681 -0.23963944 -1.2905129 -0.25337719 0.82497174 -348.44681 0 1112000 -348.44681 -348.44681 -0.033872724 -0.26420509 -0.059467634 0.22205456 -348.44681 0 1112100 -348.44681 -348.44681 0.0081417242 0.0087758685 0.008752283 0.0068970212 -348.44681 0 1112200 -348.44681 -348.44681 0.0019763203 -0.0018398078 -0.0034768284 0.011245597 -348.44681 0 1112300 -348.44681 -348.44681 -5.7033084e-05 0.00013608077 -0.00027176797 -3.5412051e-05 -348.44681 0 1112400 -348.44681 -348.44681 5.968257e-07 -7.3417918e-07 1.4764601e-06 1.0481962e-06 -348.44681 0 1112500 -348.44681 -348.44681 7.5159925e-09 1.0721664e-08 8.0350634e-09 3.7912497e-09 -348.44681 0 1112509 -348.44681 -348.44681 -6.3190264e-09 -1.1709474e-08 4.6877393e-10 -7.7163795e-09 -348.44681 0 Loop time of 31.0732 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.446430297 -348.446805683 -348.446805683 Force two-norm initial, final = 0.862758 1.86336e-11 Force max component initial, final = 0.619137 1.43179e-11 Final line search alpha, max atom move = 1 1.43179e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.847 | 28.847 | 28.847 | 0.0 | 92.83 Neigh | 0.43008 | 0.43008 | 0.43008 | 0.0 | 1.38 Comm | 0.46377 | 0.46377 | 0.46377 | 0.0 | 1.49 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.07 Other | | 1.31 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 53 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 : 1112509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112509 -348.4371 -348.4371 15.270071 460.50096 -477.98303 63.292287 -348.4371 0 1112600 -348.43735 -348.43735 -3.1449832 -8.6200703 -0.26526173 -0.54961767 -348.43735 0 1112700 -348.43735 -348.43735 -0.064845467 -0.18932316 -0.14244784 0.13723459 -348.43735 0 1112800 -348.43735 -348.43735 0.040467031 0.036610111 0.043186682 0.041604299 -348.43735 0 1112900 -348.43735 -348.43735 -0.0016753066 0.014262716 0.0046220113 -0.023910647 -348.43735 0 1113000 -348.43735 -348.43735 -0.016457399 -0.020524932 -0.038468833 0.0096215683 -348.43735 0 1113100 -348.43735 -348.43735 0.019927721 0.016548886 0.024709911 0.018524364 -348.43735 0 1113200 -348.43735 -348.43735 -0.013350356 0.0010781034 -0.009547431 -0.03158174 -348.43735 0 1113300 -348.43735 -348.43735 2.8611947e-05 1.438613e-05 9.9216909e-06 6.1528019e-05 -348.43735 0 1113389 -348.43735 -348.43735 1.9157864e-08 -4.8547326e-08 9.2458738e-09 9.6775045e-08 -348.43735 0 Loop time of 28.6621 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.437095628 -348.437350911 -348.437350911 Force two-norm initial, final = 0.816284 1.37185e-10 Force max component initial, final = 0.584681 1.18376e-10 Final line search alpha, max atom move = 1 1.18376e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 93.06 Neigh | 0.12514 | 0.12514 | 0.12514 | 0.0 | 0.44 Comm | 0.45962 | 0.45962 | 0.45962 | 0.0 | 1.60 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0022473 | 0.0022473 | 0.0022473 | 0.0 | 0.01 Other | | 1.402 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1113389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113389 -348.38767 -348.38767 80.438645 381.08019 -465.58984 325.82559 -348.38767 0 1113400 -348.38839 -348.38839 -11.342998 -17.651695 -9.185672 -7.1916284 -348.38839 0 1113500 -348.38856 -348.38856 0.017211528 -0.93557852 2.6400787 -1.6528656 -348.38856 0 1113600 -348.38856 -348.38856 0.39999641 3.1366189 -1.1695702 -0.7670595 -348.38856 0 1113700 -348.38856 -348.38856 -0.39813204 -0.13469331 -0.066018487 -0.99368432 -348.38856 0 1113800 -348.38856 -348.38856 -0.016772749 0.11450811 0.0026363091 -0.16746266 -348.38856 0 1113900 -348.38856 -348.38856 -0.06309919 -0.079317458 -0.047988043 -0.061992067 -348.38856 0 1113973 -348.38856 -348.38856 -0.0045519701 0.01041846 0.015992055 -0.040066426 -348.38856 0 Loop time of 19.42 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 = -348.387666042 -348.388559993 -348.388559993 Force two-norm initial, final = 0.846008 6.33598e-05 Force max component initial, final = 0.569529 4.90071e-05 Final line search alpha, max atom move = 1 4.90071e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.75 | 17.75 | 17.75 | 0.0 | 91.40 Neigh | 0.47591 | 0.47591 | 0.47591 | 0.0 | 2.45 Comm | 0.39375 | 0.39375 | 0.39375 | 0.0 | 2.03 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 0.7986 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1113973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113973 -348.2954 -348.2954 150.83819 271.55024 -432.03201 612.99633 -348.2954 0 1114000 -348.29771 -348.29771 59.197025 8.0508095 136.59452 32.945745 -348.29771 0 1114100 -348.29796 -348.29796 -1.398847 -3.224127 3.8021497 -4.7745638 -348.29796 0 1114200 -348.29797 -348.29797 1.8716349 0.6327663 5.3098847 -0.32774649 -348.29797 0 1114300 -348.29797 -348.29797 0.58568298 0.86410103 0.26447979 0.62846812 -348.29797 0 1114400 -348.29797 -348.29797 0.012776624 -0.078127253 0.033283697 0.083173427 -348.29797 0 1114500 -348.29797 -348.29797 0.0096571875 0.027040663 0.0041089245 -0.0021780252 -348.29797 0 1114600 -348.29797 -348.29797 0.0053852512 0.0063000737 0.005566809 0.004288871 -348.29797 0 1114682 -348.29797 -348.29797 0.0026698376 0.016402845 -0.00488771 -0.003505622 -348.29797 0 Loop time of 23.9036 on 1 procs for 709 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 = -348.295395272 -348.297967564 -348.297967564 Force two-norm initial, final = 1.00193 2.20405e-05 Force max component initial, final = 0.749901 2.00662e-05 Final line search alpha, max atom move = 1 2.00662e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.834 | 21.834 | 21.834 | 0.0 | 91.34 Neigh | 0.778 | 0.778 | 0.778 | 0.0 | 3.25 Comm | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.09 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.09 Other | | 1.008 | | | 4.22 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: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1114682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114682 -348.16351 -348.16351 219.12435 140.64092 -383.38942 900.12153 -348.16351 0 1114700 -348.16789 -348.16789 17.343381 -18.860318 56.79167 14.098793 -348.16789 0 1114800 -348.16862 -348.16862 2.0863841 5.8757831 0.81809809 -0.43472893 -348.16862 0 1114900 -348.16863 -348.16863 0.69064321 1.7193131 2.8918865 -2.53927 -348.16863 0 1115000 -348.16863 -348.16863 1.8019833 3.1056372 0.68818043 1.6121324 -348.16863 0 1115100 -348.16863 -348.16863 -0.19301655 -0.40492494 -0.063201249 -0.11092346 -348.16863 0 1115200 -348.16863 -348.16863 0.15110693 0.4692612 0.25297909 -0.26891952 -348.16863 0 1115300 -348.16863 -348.16863 0.12428259 0.2043746 0.10225669 0.066216476 -348.16863 0 1115374 -348.16863 -348.16863 -0.025619474 -0.0065510063 0.026600289 -0.096907705 -348.16863 0 Loop time of 23.2154 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.163510263 -348.168628859 -348.168628859 Force two-norm initial, final = 1.25324 0.000125067 Force max component initial, final = 1.10131 0.000118545 Final line search alpha, max atom move = 1 0.000118545 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.051 | 21.051 | 21.051 | 0.0 | 90.68 Neigh | 0.75706 | 0.75706 | 0.75706 | 0.0 | 3.26 Comm | 0.37299 | 0.37299 | 0.37299 | 0.0 | 1.61 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.09 Modify | 0.0018241 | 0.0018241 | 0.0018241 | 0.0 | 0.01 Other | | 1.012 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1115374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115374 -348.00043 -348.00043 276.51574 9.6235342 -325.55151 1145.4752 -348.00043 0 1115400 -348.00746 -348.00746 -19.293214 -22.045665 -27.549655 -8.2843229 -348.00746 0 1115500 -348.0083 -348.0083 -2.4042826 -26.526445 14.755778 4.5578187 -348.0083 0 1115600 -348.00832 -348.00832 -1.1971602 -1.5112912 -0.62233112 -1.4578582 -348.00832 0 1115700 -348.00832 -348.00832 1.1464433 1.3740043 2.1063607 -0.041035033 -348.00832 0 1115800 -348.00832 -348.00832 0.030395457 -0.49597829 0.10527171 0.48189295 -348.00832 0 1115900 -348.00832 -348.00832 0.045802418 -0.094586773 0.018285578 0.21370845 -348.00832 0 1116000 -348.00832 -348.00832 0.048222253 0.15268532 0.14444186 -0.15246042 -348.00832 0 1116100 -348.00832 -348.00832 0.083297153 -0.054745109 0.31200685 -0.0073702835 -348.00832 0 1116200 -348.00832 -348.00832 0.053056072 0.040940732 0.060734053 0.057493432 -348.00832 0 1116300 -348.00832 -348.00832 0.049386124 0.080885837 0.077889863 -0.01061733 -348.00832 0 1116400 -348.00832 -348.00832 -0.060847361 0.015324154 -0.071472492 -0.12639374 -348.00832 0 1116500 -348.00832 -348.00832 0.03722308 -0.044361339 0.062636745 0.093393835 -348.00832 0 1116600 -348.00832 -348.00832 0.03086556 -0.070479849 0.22018108 -0.05710455 -348.00832 0 1116693 -348.00832 -348.00832 0.00042230654 -0.06295464 0.026400885 0.037820675 -348.00832 0 Loop time of 43.563 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.000430621 -348.008317455 -348.008317455 Force two-norm initial, final = 1.51487 9.64994e-05 Force max component initial, final = 1.40181 7.70709e-05 Final line search alpha, max atom move = 1 7.70709e-05 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.24 | 40.24 | 40.24 | 0.0 | 92.37 Neigh | 0.71999 | 0.71999 | 0.71999 | 0.0 | 1.65 Comm | 0.63566 | 0.63566 | 0.63566 | 0.0 | 1.46 Output | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.00 Modify | 0.0035849 | 0.0035849 | 0.0035849 | 0.0 | 0.01 Other | | 1.963 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52182 ave 52182 max 52182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52182 Ave neighs/atom = 449.845 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 : 1116693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116693 -347.81739 -347.81739 316.79227 -108.38286 -266.06069 1324.8204 -347.81739 0 1116700 -347.82468 -347.82468 -122.07712 -136.49544 -715.38915 485.65321 -347.82468 0 1116800 -347.82748 -347.82748 -10.071562 -4.0380439 1.3222404 -27.498883 -347.82748 0 1116900 -347.82752 -347.82752 2.3024736 3.5617681 1.9160983 1.4295544 -347.82752 0 1117000 -347.82752 -347.82752 -0.46079494 -0.99781157 -3.9574535 3.5728802 -347.82752 0 1117100 -347.82752 -347.82752 -0.18937697 -0.38310705 -0.051122966 -0.13390088 -347.82752 0 1117200 -347.82752 -347.82752 -0.029641502 -0.045770987 -0.064747616 0.021594096 -347.82752 0 1117300 -347.82752 -347.82752 -0.060966544 -0.058512797 -0.091432844 -0.032953992 -347.82752 0 1117400 -347.82752 -347.82752 0.001644039 0.00172067 0.0018300684 0.0013813785 -347.82752 0 1117500 -347.82752 -347.82752 2.7559023e-07 2.7791965e-07 2.7476728e-07 2.7408375e-07 -347.82752 0 1117540 -347.82752 -347.82752 8.3329954e-08 9.1830281e-08 9.238431e-08 6.5775271e-08 -347.82752 0 Loop time of 28.603 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 = -347.817387865 -347.827518268 -347.827518268 Force two-norm initial, final = 1.72542 1.83458e-10 Force max component initial, final = 1.62176 1.13137e-10 Final line search alpha, max atom move = 1 1.13137e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.177 | 26.177 | 26.177 | 0.0 | 91.52 Neigh | 0.97346 | 0.97346 | 0.97346 | 0.0 | 3.40 Comm | 0.39778 | 0.39778 | 0.39778 | 0.0 | 1.39 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 0.01 Other | | 1.053 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1117540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117540 -347.62597 -347.62597 337.83369 -203.03097 -211.01438 1427.5464 -347.62597 0 1117600 -347.63711 -347.63711 -5.5772295 -16.663192 1.5638736 -1.6323695 -347.63711 0 1117700 -347.63727 -347.63727 -1.6061874 -2.9615217 -6.6856891 4.8286487 -347.63727 0 1117800 -347.63729 -347.63729 -3.5861078 -11.87054 -0.64702641 1.7592435 -347.63729 0 1117900 -347.6373 -347.6373 1.3911374 1.3571189 1.3774159 1.4388775 -347.6373 0 1118000 -347.6373 -347.6373 -0.045482502 -0.13720268 -0.14851403 0.14926921 -347.6373 0 1118100 -347.6373 -347.6373 0.031564426 -0.070097869 -0.13797461 0.30276576 -347.6373 0 1118200 -347.6373 -347.6373 -0.015328832 -0.033639466 -0.06633416 0.053987129 -347.6373 0 1118300 -347.6373 -347.6373 -0.004072359 -0.02955542 0.0023813144 0.014957028 -347.6373 0 1118400 -347.6373 -347.6373 -0.0021147331 0.0090592544 -0.0047976044 -0.010605849 -347.6373 0 1118500 -347.6373 -347.6373 0.0015461745 0.0023560964 0.0010427359 0.001239691 -347.6373 0 1118600 -347.6373 -347.6373 -9.1139557e-07 -3.7111036e-05 7.9326613e-05 -4.4949765e-05 -347.6373 0 1118700 -347.6373 -347.6373 3.5317782e-08 7.5539361e-08 6.6174093e-09 2.3796575e-08 -347.6373 0 1118723 -347.6373 -347.6373 4.0257316e-08 3.0706172e-08 1.5187747e-07 -6.1811697e-08 -347.6373 0 Loop time of 39.9311 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.625965344 -347.637302063 -347.637302063 Force two-norm initial, final = 1.85399 2.06095e-10 Force max component initial, final = 1.74809 1.86052e-10 Final line search alpha, max atom move = 1 1.86052e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.117 | 36.117 | 36.117 | 0.0 | 90.45 Neigh | 1.4284 | 1.4284 | 1.4284 | 0.0 | 3.58 Comm | 0.65281 | 0.65281 | 0.65281 | 0.0 | 1.63 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0031123 | 0.0031123 | 0.0031123 | 0.0 | 0.01 Other | | 1.729 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 161 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 : 1118723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118723 -347.43621 -347.43621 340.43835 -271.09371 -163.66687 1456.0756 -347.43621 0 1118800 -347.44754 -347.44754 3.9799531 7.1120245 1.8934064 2.9344285 -347.44754 0 1118900 -347.44761 -347.44761 -2.7139847 -0.5449779 -3.3486197 -4.2483565 -347.44761 0 1119000 -347.44761 -347.44761 -0.18861511 -0.66479649 -1.0644824 1.1634336 -347.44761 0 1119100 -347.44762 -347.44762 -0.81022013 -0.27993943 0.26958061 -2.4203016 -347.44762 0 1119200 -347.44762 -347.44762 -0.31926495 -0.48694609 -0.51489511 0.044046346 -347.44762 0 1119300 -347.44762 -347.44762 -0.084676198 -0.1046277 -0.098564075 -0.050836821 -347.44762 0 1119400 -347.44762 -347.44762 0.15277031 0.11325642 0.10035688 0.24469763 -347.44762 0 1119500 -347.44762 -347.44762 -0.0026660019 -0.0013086758 -0.0029771838 -0.003712146 -347.44762 0 1119581 -347.44762 -347.44762 -0.0051998637 -0.0025997085 -0.0029980999 -0.010001783 -347.44762 0 Loop time of 28.9904 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.436210011 -347.447616118 -347.447616118 Force two-norm initial, final = 1.89418 1.5765e-05 Force max component initial, final = 1.78369 1.22499e-05 Final line search alpha, max atom move = 1 1.22499e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.397 | 26.397 | 26.397 | 0.0 | 91.05 Neigh | 0.85724 | 0.85724 | 0.85724 | 0.0 | 2.96 Comm | 0.52632 | 0.52632 | 0.52632 | 0.0 | 1.82 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.018185 | 0.018185 | 0.018185 | 0.0 | 0.06 Other | | 1.191 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 127 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 : 1119581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119581 -347.25601 -347.25601 327.25776 -307.49793 -124.03038 1413.3016 -347.25601 0 1119600 -347.26488 -347.26488 10.21148 -56.794234 90.380822 -2.9521483 -347.26488 0 1119700 -347.26648 -347.26648 -2.8958994 7.005168 -16.88308 1.1902133 -347.26648 0 1119800 -347.26651 -347.26651 -3.1505892 0.098206634 -7.25185 -2.2981243 -347.26651 0 1119900 -347.26651 -347.26651 0.4491248 0.12886653 0.7679228 0.45058509 -347.26651 0 1120000 -347.26651 -347.26651 -0.051217547 -0.12181774 0.095152426 -0.12698733 -347.26651 0 1120100 -347.26651 -347.26651 0.062564492 0.031198229 0.12231074 0.034184507 -347.26651 0 1120200 -347.26651 -347.26651 0.034183094 0.0077474842 0.10375695 -0.008955156 -347.26651 0 1120300 -347.26651 -347.26651 -0.022736372 -0.031374019 0.023732985 -0.060568081 -347.26651 0 1120371 -347.26651 -347.26651 -0.0019263937 0.0068006904 0.001978197 -0.014558069 -347.26651 0 Loop time of 26.8164 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.256014319 -347.266511181 -347.266511181 Force two-norm initial, final = 1.84414 2.11404e-05 Force max component initial, final = 1.73197 1.78379e-05 Final line search alpha, max atom move = 1 1.78379e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 90.13 Neigh | 1.1574 | 1.1574 | 1.1574 | 0.0 | 4.32 Comm | 0.39706 | 0.39706 | 0.39706 | 0.0 | 1.48 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.08 Other | | 1.069 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1120371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120371 -347.2739 -347.2739 -12.755597 -0.37208196 17.882259 -55.776967 -347.2739 0 1120400 -347.27392 -347.27392 6.0765037 4.5046629 14.222131 -0.49728236 -347.27392 0 1120500 -347.27392 -347.27392 -0.77785863 0.5960095 -1.2290562 -1.7005292 -347.27392 0 1120600 -347.27392 -347.27392 -0.28243661 -0.21749654 -0.20208181 -0.42773147 -347.27392 0 1120700 -347.27392 -347.27392 0.016254084 -0.05051196 -0.013408273 0.11268249 -347.27392 0 1120780 -347.27392 -347.27392 0.011125913 0.010099945 0.022083159 0.0011946355 -347.27392 0 Loop time of 13.3136 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.273902623 -347.273919806 -347.273919806 Force two-norm initial, final = 0.0742691 7.06669e-05 Force max component initial, final = 0.0683804 2.70724e-05 Final line search alpha, max atom move = 1 2.70724e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.399 | 12.399 | 12.399 | 0.0 | 93.13 Neigh | 0.22098 | 0.22098 | 0.22098 | 0.0 | 1.66 Comm | 0.072573 | 0.072573 | 0.072573 | 0.0 | 0.55 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.01 Other | | 0.6205 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1120780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120780 -347.09903 -347.09903 302.09448 -317.93553 -89.660706 1313.8797 -347.09903 0 1120800 -347.10677 -347.10677 57.739084 85.898438 26.186966 61.131847 -347.10677 0 1120900 -347.10792 -347.10792 -5.7964886 -1.4115943 -10.386401 -5.591471 -347.10792 0 1121000 -347.10793 -347.10793 0.50268712 1.8731032 1.8530714 -2.2181133 -347.10793 0 1121100 -347.10793 -347.10793 1.1524117 1.412025 -2.1629422 4.2081522 -347.10793 0 1121200 -347.10793 -347.10793 0.022565457 0.085897343 -0.13066131 0.11246033 -347.10793 0 1121300 -347.10793 -347.10793 0.014948258 -0.059336663 -0.00088041297 0.10506185 -347.10793 0 1121400 -347.10793 -347.10793 0.0014191299 -0.011091649 0.001953207 0.013395831 -347.10793 0 1121500 -347.10793 -347.10793 2.0497803e-07 3.7337273e-06 6.4383611e-05 -6.7502404e-05 -347.10793 0 1121531 -347.10793 -347.10793 -0.00047437058 -0.00055421794 -0.00062381944 -0.00024507436 -347.10793 0 Loop time of 25.2841 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 = -347.099027372 -347.107929565 -347.107929565 Force two-norm initial, final = 1.71988 1.06808e-06 Force max component initial, final = 1.61074 7.65e-07 Final line search alpha, max atom move = 1 7.65e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 89.30 Neigh | 1.0091 | 1.0091 | 1.0091 | 0.0 | 3.99 Comm | 0.52235 | 0.52235 | 0.52235 | 0.0 | 2.07 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 1.173 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121531 -346.95352 -346.95352 269.6897 -305.11283 -65.071042 1179.253 -346.95352 0 1121600 -346.96054 -346.96054 3.1525066 -12.75473 -7.5703599 29.782609 -346.96054 0 1121700 -346.96059 -346.96059 2.3616948 4.722348 -0.42272822 2.7854647 -346.96059 0 1121800 -346.96059 -346.96059 -0.28070448 -0.45535059 -1.0869845 0.70022162 -346.96059 0 1121900 -346.96059 -346.96059 -0.065662053 -0.45432987 -0.021833101 0.27917682 -346.96059 0 1122000 -346.96059 -346.96059 -0.0018444801 -0.079224023 0.044108905 0.029581678 -346.96059 0 1122100 -346.96059 -346.96059 -0.0024948768 -0.0022679115 -0.0063566189 0.0011399001 -346.96059 0 1122200 -346.96059 -346.96059 -0.00037864732 -0.00027793249 -0.00037941215 -0.00047859732 -346.96059 0 1122300 -346.96059 -346.96059 6.90053e-08 8.6078455e-07 -7.5574956e-06 6.903727e-06 -346.96059 0 1122311 -346.96059 -346.96059 -1.3488699e-09 -1.4930012e-08 1.465041e-08 -3.7670079e-09 -346.96059 0 Loop time of 26.1136 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 = -346.953521528 -346.960594787 -346.960594787 Force two-norm initial, final = 1.54776 4.51174e-11 Force max component initial, final = 1.44623 1.83195e-11 Final line search alpha, max atom move = 1 1.83195e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 90.48 Neigh | 0.87402 | 0.87402 | 0.87402 | 0.0 | 3.35 Comm | 0.51519 | 0.51519 | 0.51519 | 0.0 | 1.97 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 1.094 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1122311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122311 -346.82961 -346.82961 231.35132 -275.07255 -46.910991 1016.0375 -346.82961 0 1122400 -346.83477 -346.83477 -6.7889944 5.4719053 -13.782511 -12.056377 -346.83477 0 1122500 -346.83481 -346.83481 1.5215677 2.9038881 -0.02603023 1.6868454 -346.83481 0 1122600 -346.83481 -346.83481 0.29929805 1.9858392 -0.38637027 -0.70157479 -346.83481 0 1122700 -346.83481 -346.83481 1.249498 1.2580497 1.1731037 1.3173405 -346.83481 0 1122800 -346.83481 -346.83481 -0.057513578 -0.04089492 -0.053455778 -0.078190036 -346.83481 0 1122897 -346.83481 -346.83481 0.053127884 0.048035485 0.065470865 0.045877303 -346.83481 0 Loop time of 19.8452 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.829608858 -346.834809681 -346.834809681 Force two-norm initial, final = 1.33632 0.000114601 Force max component initial, final = 1.24649 8.034e-05 Final line search alpha, max atom move = 1 8.034e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 90.09 Neigh | 0.81991 | 0.81991 | 0.81991 | 0.0 | 4.13 Comm | 0.27828 | 0.27828 | 0.27828 | 0.0 | 1.40 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.04202 | 0.04202 | 0.04202 | 0.0 | 0.21 Other | | 0.827 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51888 ave 51888 max 51888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51888 Ave neighs/atom = 447.31 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122897 -346.72892 -346.72892 190.30498 -230.75282 -31.17253 832.84028 -346.72892 0 1122900 -346.72998 -346.72998 -12.84177 103.32892 -842.46369 700.60946 -346.72998 0 1123000 -346.73237 -346.73237 12.726681 36.676864 -6.3207223 7.8239 -346.73237 0 1123100 -346.73239 -346.73239 -0.048131437 0.1900535 -1.5513057 1.2168579 -346.73239 0 1123200 -346.73239 -346.73239 -0.24366393 -0.5647726 -0.26365368 0.097434506 -346.73239 0 1123300 -346.73239 -346.73239 0.69495119 1.5777845 -0.16125707 0.66832612 -346.73239 0 1123400 -346.73239 -346.73239 -0.090499748 -0.12498013 -0.15518773 0.0086686094 -346.73239 0 1123500 -346.73239 -346.73239 9.029691e-05 -0.00035049383 -0.015093864 0.015715248 -346.73239 0 1123600 -346.73239 -346.73239 0.00334755 0.0028506605 -0.0040225548 0.011214544 -346.73239 0 1123700 -346.73239 -346.73239 -2.2904179e-07 -2.1354048e-07 -2.5986839e-07 -2.1371651e-07 -346.73239 0 1123708 -346.73239 -346.73239 -1.1330874e-06 -1.6821327e-06 -9.990965e-07 -7.1803316e-07 -346.73239 0 Loop time of 26.8742 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.728919094 -346.732392866 -346.732392866 Force two-norm initial, final = 1.09642 3.53661e-09 Force max component initial, final = 1.02205 2.06504e-09 Final line search alpha, max atom move = 1 2.06504e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 91.29 Neigh | 0.64739 | 0.64739 | 0.64739 | 0.0 | 2.41 Comm | 0.39833 | 0.39833 | 0.39833 | 0.0 | 1.48 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0017991 | 0.0017991 | 0.0017991 | 0.0 | 0.01 Other | | 1.292 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123708 -346.65244 -346.65244 143.53015 -181.82069 -22.115678 634.52681 -346.65244 0 1123800 -346.65444 -346.65444 -1.6587419 -10.972996 12.099752 -6.1029815 -346.65444 0 1123900 -346.65445 -346.65445 1.9339294 1.1032778 3.210988 1.4875224 -346.65445 0 1124000 -346.65446 -346.65446 -1.2158578 -1.2027295 0.1836228 -2.6284668 -346.65446 0 1124100 -346.65446 -346.65446 2.5974941 2.0911125 3.0508835 2.6504863 -346.65446 0 1124200 -346.65446 -346.65446 0.028489839 0.20555459 0.050876662 -0.17096173 -346.65446 0 1124300 -346.65446 -346.65446 0.15972358 0.18729797 0.17344028 0.1184325 -346.65446 0 1124400 -346.65446 -346.65446 -0.076229727 -0.12241582 -0.11982091 0.013547556 -346.65446 0 1124500 -346.65446 -346.65446 0.0022548866 0.0026876415 -0.0048607045 0.0089377229 -346.65446 0 1124600 -346.65446 -346.65446 0.00043834221 0.00065593537 -0.00061967355 0.0012787648 -346.65446 0 1124700 -346.65446 -346.65446 0.00035501007 0.00033030178 0.00011678748 0.00061794096 -346.65446 0 1124800 -346.65446 -346.65446 4.5622155e-07 3.8853218e-08 1.0018336e-06 3.2797789e-07 -346.65446 0 1124837 -346.65446 -346.65446 6.0125168e-08 5.6275421e-08 5.7847552e-08 6.6252531e-08 -346.65446 0 Loop time of 37.4838 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 = -346.652436246 -346.654458438 -346.654458438 Force two-norm initial, final = 0.837211 1.41781e-10 Force max component initial, final = 0.778884 8.13223e-11 Final line search alpha, max atom move = 1 8.13223e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.281 | 34.281 | 34.281 | 0.0 | 91.45 Neigh | 0.99211 | 0.99211 | 0.99211 | 0.0 | 2.65 Comm | 0.41943 | 0.41943 | 0.41943 | 0.0 | 1.12 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.06 Other | | 1.768 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124837 -346.6007 -346.6007 96.997772 -124.93057 -14.57038 430.49426 -346.6007 0 1124900 -346.6016 -346.6016 13.339112 10.359352 15.81018 13.847805 -346.6016 0 1125000 -346.60164 -346.60164 -1.3095034 -0.35425569 -2.0633425 -1.5109121 -346.60164 0 1125100 -346.60164 -346.60164 1.1426304 1.5395369 1.2967408 0.59161339 -346.60164 0 1125200 -346.60164 -346.60164 0.028188678 0.21730302 0.048369584 -0.18110657 -346.60164 0 1125300 -346.60164 -346.60164 0.24182041 0.27598913 0.31151936 0.13795275 -346.60164 0 1125400 -346.60164 -346.60164 -0.020349001 -0.038858647 -0.012032133 -0.010156224 -346.60164 0 1125500 -346.60164 -346.60164 0.018725828 -0.00046291758 0.0053805656 0.051259837 -346.60164 0 1125571 -346.60164 -346.60164 -0.0079777358 -0.0084901552 -0.0070649678 -0.0083780845 -346.60164 0 Loop time of 24.5217 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.600697087 -346.601636903 -346.601636903 Force two-norm initial, final = 0.568562 1.74132e-05 Force max component initial, final = 0.528536 1.04257e-05 Final line search alpha, max atom move = 1 1.04257e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.519 | 22.519 | 22.519 | 0.0 | 91.83 Neigh | 0.61178 | 0.61178 | 0.61178 | 0.0 | 2.49 Comm | 0.38494 | 0.38494 | 0.38494 | 0.0 | 1.57 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022443 | 0.022443 | 0.022443 | 0.0 | 0.09 Other | | 0.9835 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1125571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125571 -346.57399 -346.57399 50.194906 -65.40341 -5.6156869 221.60381 -346.57399 0 1125600 -346.57424 -346.57424 2.6382081 10.355921 25.143681 -27.584977 -346.57424 0 1125700 -346.57426 -346.57426 -0.67642992 0.12357705 -0.2847699 -1.8680969 -346.57426 0 1125800 -346.57426 -346.57426 -0.36666249 0.52157571 -1.4151987 -0.20636448 -346.57426 0 1125900 -346.57426 -346.57426 -0.1584442 -0.42604292 0.48440733 -0.53369702 -346.57426 0 1126000 -346.57426 -346.57426 0.0049891412 -0.0056648496 -0.02651007 0.047142343 -346.57426 0 1126100 -346.57426 -346.57426 0.037669993 0.040163232 0.088727049 -0.015880301 -346.57426 0 1126174 -346.57426 -346.57426 -0.0059908936 -0.0020465118 -0.0035274359 -0.012398733 -346.57426 0 Loop time of 19.9989 on 1 procs for 603 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.573993468 -346.574258379 -346.574258379 Force two-norm initial, final = 0.293502 1.95301e-05 Force max component initial, final = 0.272109 1.52244e-05 Final line search alpha, max atom move = 1 1.52244e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 92.14 Neigh | 0.31194 | 0.31194 | 0.31194 | 0.0 | 1.56 Comm | 0.41665 | 0.41665 | 0.41665 | 0.0 | 2.08 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0017345 | 0.0017345 | 0.0017345 | 0.0 | 0.01 Other | | 0.8416 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1126174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126174 -346.57243 -346.57243 3.8275075 -4.5801816 0.20855304 15.854151 -346.57243 0 1126200 -346.57245 -346.57245 4.7552391 -0.036160409 15.368872 -1.0669942 -346.57245 0 1126300 -346.57245 -346.57245 -1.1344849 0.73934709 -2.3445251 -1.7982767 -346.57245 0 1126400 -346.57245 -346.57245 0.83452517 0.38980128 1.596751 0.51702317 -346.57245 0 1126500 -346.57245 -346.57245 0.36036762 0.040368044 0.92928267 0.11145216 -346.57245 0 1126600 -346.57245 -346.57245 -0.011751779 -0.02318359 0.01763582 -0.029707567 -346.57245 0 1126700 -346.57245 -346.57245 -0.0032359906 -0.0070360579 -0.0052491291 0.0025772154 -346.57245 0 1126800 -346.57245 -346.57245 0.00079996224 0.0015305305 0.0014837204 -0.00061436422 -346.57245 0 1126900 -346.57245 -346.57245 1.6374247e-05 1.8297853e-05 0.00012612642 -9.5301529e-05 -346.57245 0 1126995 -346.57245 -346.57245 -1.5241538e-07 -1.5479345e-07 -1.7668334e-07 -1.2576936e-07 -346.57245 0 Loop time of 26.5765 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.5724294 -346.57244796 -346.57244796 Force two-norm initial, final = 0.0281825 3.62206e-10 Force max component initial, final = 0.0194688 2.16967e-10 Final line search alpha, max atom move = 1 2.16967e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.972 | 24.972 | 24.972 | 0.0 | 93.96 Neigh | 0.073933 | 0.073933 | 0.073933 | 0.0 | 0.28 Comm | 0.34313 | 0.34313 | 0.34313 | 0.0 | 1.29 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.01 Other | | 1.186 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1126995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126995 -346.596 -346.596 -43.669749 55.143513 4.6607182 -190.81348 -346.596 0 1127000 -346.59613 -346.59613 -52.827583 -26.505556 -34.381686 -97.595508 -346.59613 0 1127100 -346.5962 -346.5962 -0.14191482 -0.89086486 -1.3121964 1.7773167 -346.5962 0 1127200 -346.5962 -346.5962 -1.2774875 2.8580215 -3.3133391 -3.3771448 -346.5962 0 1127300 -346.5962 -346.5962 -0.0058034543 3.0452264 -1.3232749 -1.7393618 -346.5962 0 1127400 -346.5962 -346.5962 0.79650191 1.1581703 -0.69163021 1.9229657 -346.5962 0 1127500 -346.5962 -346.5962 -0.15679559 -0.20861165 -0.14289119 -0.11888393 -346.5962 0 1127600 -346.5962 -346.5962 0.014100561 0.02494684 -0.037214339 0.054569183 -346.5962 0 1127700 -346.5962 -346.5962 -9.3096689e-05 -7.4420435e-05 -5.0133827e-05 -0.00015473581 -346.5962 0 1127800 -346.5962 -346.5962 -2.472111e-08 -5.8509009e-07 -4.9909762e-07 1.0100244e-06 -346.5962 0 1127823 -346.5962 -346.5962 -1.2227208e-07 -6.8666597e-07 -1.2645849e-07 4.4630821e-07 -346.5962 0 Loop time of 27.0269 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.596002154 -346.596203987 -346.596203987 Force two-norm initial, final = 0.252347 1.04774e-09 Force max component initial, final = 0.234319 8.43155e-10 Final line search alpha, max atom move = 1 8.43155e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.995 | 24.995 | 24.995 | 0.0 | 92.48 Neigh | 0.32229 | 0.32229 | 0.32229 | 0.0 | 1.19 Comm | 0.46727 | 0.46727 | 0.46727 | 0.0 | 1.73 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.24 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1127823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127823 -346.64461 -346.64461 -87.802348 113.38725 12.87147 -389.66576 -346.64461 0 1127900 -346.6454 -346.6454 -2.2022048 -8.494672 -1.2370097 3.1250673 -346.6454 0 1128000 -346.64541 -346.64541 0.19447426 1.3437816 -0.4359002 -0.32445867 -346.64541 0 1128100 -346.64541 -346.64541 0.95891584 1.9961019 -0.076879669 0.95752528 -346.64541 0 1128200 -346.64541 -346.64541 0.059722173 0.37706934 -0.05310327 -0.14479956 -346.64541 0 1128300 -346.64541 -346.64541 -0.13629558 -0.070618138 -0.19316932 -0.14509929 -346.64541 0 1128400 -346.64541 -346.64541 0.026077465 0.033027298 0.068645713 -0.023440615 -346.64541 0 1128500 -346.64541 -346.64541 0.014752731 0.032239587 0.01127817 0.0007404378 -346.64541 0 1128600 -346.64541 -346.64541 -0.0062054617 -0.0064578538 -0.009245611 -0.0029129202 -346.64541 0 1128673 -346.64541 -346.64541 0.0052180611 0.0020567377 0.00089451774 0.012702928 -346.64541 0 Loop time of 27.8611 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.644611235 -346.645412318 -346.645412318 Force two-norm initial, final = 0.514706 1.6033e-05 Force max component initial, final = 0.478481 1.55986e-05 Final line search alpha, max atom move = 1 1.55986e-05 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.749 | 25.749 | 25.749 | 0.0 | 92.42 Neigh | 0.40148 | 0.40148 | 0.40148 | 0.0 | 1.44 Comm | 0.52876 | 0.52876 | 0.52876 | 0.0 | 1.90 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0018511 | 0.0018511 | 0.0018511 | 0.0 | 0.01 Other | | 1.179 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 53 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 : 1128673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128673 -346.71797 -346.71797 -131.79397 166.31836 18.89625 -580.59652 -346.71797 0 1128700 -346.71962 -346.71962 13.214557 -1.6174879 34.28678 6.9743789 -346.71962 0 1128800 -346.71976 -346.71976 1.5191748 3.9921236 -0.68010975 1.2455107 -346.71976 0 1128900 -346.71976 -346.71976 -0.85531659 -0.00064133434 0.29448296 -2.8597914 -346.71976 0 1129000 -346.71976 -346.71976 0.091365224 -0.70288702 0.63696167 0.34002102 -346.71976 0 1129100 -346.71976 -346.71976 0.26303836 0.69031704 -0.0083858026 0.10718385 -346.71976 0 1129200 -346.71976 -346.71976 -0.0024983033 0.0070852907 -0.012712501 -0.0018676996 -346.71976 0 1129300 -346.71976 -346.71976 -0.010337419 -0.0023532447 -0.013160972 -0.015498039 -346.71976 0 1129400 -346.71976 -346.71976 0.00041116557 0.00029336251 0.00049602755 0.00044410664 -346.71976 0 1129500 -346.71976 -346.71976 -3.1494208e-06 -2.8921506e-06 -3.6367864e-06 -2.9193254e-06 -346.71976 0 1129571 -346.71976 -346.71976 -3.4907754e-09 -4.7486049e-10 -6.628702e-09 -3.3687637e-09 -346.71976 0 Loop time of 29.5838 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.717970626 -346.719759878 -346.719759878 Force two-norm initial, final = 0.76587 9.70049e-12 Force max component initial, final = 0.71284 8.13736e-12 Final line search alpha, max atom move = 1 8.13736e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.224 | 27.224 | 27.224 | 0.0 | 92.02 Neigh | 0.60014 | 0.60014 | 0.60014 | 0.0 | 2.03 Comm | 0.33826 | 0.33826 | 0.33826 | 0.0 | 1.14 Output | 0.020745 | 0.020745 | 0.020745 | 0.0 | 0.07 Modify | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.08 Other | | 1.378 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51856 ave 51856 max 51856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51856 Ave neighs/atom = 447.034 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 : 1129571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129571 -346.81559 -346.81559 -174.4568 210.39902 27.386176 -761.15561 -346.81559 0 1129600 -346.81849 -346.81849 71.708412 87.934633 109.17212 18.018485 -346.81849 0 1129700 -346.81871 -346.81871 -1.3662995 -1.3757103 0.81362123 -3.5368095 -346.81871 0 1129800 -346.81871 -346.81871 0.64199485 1.646916 2.1517397 -1.8726711 -346.81871 0 1129900 -346.81871 -346.81871 -0.36883478 -1.1992457 -0.63569324 0.72843461 -346.81871 0 1130000 -346.81871 -346.81871 0.25155044 0.098698738 0.40609494 0.24985763 -346.81871 0 1130100 -346.81871 -346.81871 -6.2856937e-05 0.00011078848 -0.00025975526 -3.9604033e-05 -346.81871 0 1130148 -346.81871 -346.81871 -0.0005195999 -0.0010037726 -0.00043092156 -0.00012410556 -346.81871 0 Loop time of 19.1864 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.815593231 -346.818708841 -346.818708841 Force two-norm initial, final = 1.00167 1.35371e-06 Force max component initial, final = 0.93435 1.23174e-06 Final line search alpha, max atom move = 1 1.23174e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 90.55 Neigh | 0.54634 | 0.54634 | 0.54634 | 0.0 | 2.85 Comm | 0.40927 | 0.40927 | 0.40927 | 0.0 | 2.13 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.01 Other | | 0.8565 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1130148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130148 -346.93654 -346.93654 -211.50608 250.05117 40.85997 -925.42939 -346.93654 0 1130200 -346.9411 -346.9411 3.2878921 9.6205128 3.679072 -3.4359083 -346.9411 0 1130300 -346.94123 -346.94123 -1.2506507 -3.8165922 -0.5047643 0.56940453 -346.94123 0 1130400 -346.94124 -346.94124 -0.59504733 0.90808114 -1.6618413 -1.0313818 -346.94124 0 1130500 -346.94124 -346.94124 0.079323093 0.8350324 -0.55972433 -0.037338792 -346.94124 0 1130600 -346.94124 -346.94124 0.88791965 0.87643548 0.85815124 0.92917222 -346.94124 0 1130700 -346.94124 -346.94124 -0.026305189 0.05458894 0.063138574 -0.19664308 -346.94124 0 1130763 -346.94124 -346.94124 0.047206881 0.070763131 0.06342812 0.0074293934 -346.94124 0 Loop time of 20.5806 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.93654214 -346.941238009 -346.941238009 Force two-norm initial, final = 1.21656 0.000120879 Force max component initial, final = 1.13572 8.68061e-05 Final line search alpha, max atom move = 1 8.68061e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 91.04 Neigh | 0.85904 | 0.85904 | 0.85904 | 0.0 | 4.17 Comm | 0.27503 | 0.27503 | 0.27503 | 0.0 | 1.34 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.7094 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130763 -347.0792 -347.0792 -245.77484 275.56994 56.858085 -1069.7525 -347.0792 0 1130800 -347.08523 -347.08523 19.235872 27.335265 -1.3152837 31.687634 -347.08523 0 1130900 -347.0856 -347.0856 -3.8932824 -2.2277707 8.0956859 -17.547762 -347.0856 0 1131000 -347.08561 -347.08561 1.1794123 0.13058776 0.11645117 3.2911979 -347.08561 0 1131100 -347.08561 -347.08561 0.32736122 0.98514116 0.34806188 -0.35111938 -347.08561 0 1131200 -347.08562 -347.08562 0.24322175 -0.12607874 -0.33838071 1.1941247 -347.08562 0 1131300 -347.08562 -347.08562 -0.015586003 0.28314269 0.43735918 -0.76725988 -347.08562 0 1131400 -347.08562 -347.08562 0.15716866 0.11577159 0.11924763 0.23648676 -347.08562 0 1131500 -347.08562 -347.08562 -0.11643001 -0.15479624 -0.23646067 0.041966892 -347.08562 0 1131600 -347.08562 -347.08562 0.0269714 0.031028218 0.031657829 0.018228154 -347.08562 0 1131700 -347.08562 -347.08562 -0.000271451 -0.00036682989 -0.00033959136 -0.00010793175 -347.08562 0 1131800 -347.08562 -347.08562 4.4868135e-06 3.2753594e-06 7.2919774e-06 2.8931037e-06 -347.08562 0 1131900 -347.08562 -347.08562 -3.6767216e-08 -1.700853e-07 2.1346496e-07 -1.5368131e-07 -347.08562 0 1132000 -347.08562 -347.08562 -8.6122037e-09 1.7396644e-08 2.0690506e-08 -6.3923761e-08 -347.08562 0 1132100 -347.08562 -347.08562 1.1508343e-08 6.8393366e-09 1.5792131e-08 1.1893561e-08 -347.08562 0 1132110 -347.08562 -347.08562 5.9593927e-09 -5.0027869e-09 1.8854458e-08 4.0265072e-09 -347.08562 0 Loop time of 44.6249 on 1 procs for 1347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.079199066 -347.085615152 -347.085615152 Force two-norm initial, final = 1.40302 2.46664e-11 Force max component initial, final = 1.31245 2.31258e-11 Final line search alpha, max atom move = 1 2.31258e-11 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.702 | 40.702 | 40.702 | 0.0 | 91.21 Neigh | 1.1244 | 1.1244 | 1.1244 | 0.0 | 2.52 Comm | 0.86293 | 0.86293 | 0.86293 | 0.0 | 1.93 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.00 Modify | 0.0030236 | 0.0030236 | 0.0030236 | 0.0 | 0.01 Other | | 1.932 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 Neighbor list builds = 114 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 : 1132110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132110 -347.24103 -347.24103 -274.23512 287.26132 77.275712 -1187.2424 -347.24103 0 1132200 -347.24891 -347.24891 1.6877832 58.423283 -37.318205 -16.041729 -347.24891 0 1132300 -347.24913 -347.24913 1.0298931 2.0606755 -3.3294796 4.3584835 -347.24913 0 1132400 -347.24913 -347.24913 -1.0582966 -1.2014376 0.7411183 -2.7145704 -347.24913 0 1132500 -347.24913 -347.24913 0.99036115 1.5761458 -0.94922229 2.34416 -347.24913 0 1132600 -347.24913 -347.24913 -0.11115006 -0.12799869 -0.0021834761 -0.20326802 -347.24913 0 1132700 -347.24913 -347.24913 0.024124478 0.10300401 -0.022661697 -0.0079688745 -347.24913 0 1132800 -347.24913 -347.24913 0.002780149 -0.00056113651 0.0094412957 -0.00053971223 -347.24913 0 1132900 -347.24913 -347.24913 1.9245572e-08 1.0553342e-06 -4.9727844e-08 -9.4786962e-07 -347.24913 0 1133000 -347.24913 -347.24913 5.8326052e-09 -7.5901557e-09 -1.1925332e-08 3.7013303e-08 -347.24913 0 1133022 -347.24913 -347.24913 -2.0654778e-09 -7.21211e-10 -3.9039913e-09 -1.5712311e-09 -347.24913 0 Loop time of 30.95 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.241031096 -347.249131317 -347.249131317 Force two-norm initial, final = 1.55314 1.00525e-11 Force max component initial, final = 1.45611 4.78664e-12 Final line search alpha, max atom move = 1 4.78664e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.744 | 27.744 | 27.744 | 0.0 | 89.64 Neigh | 1.3114 | 1.3114 | 1.3114 | 0.0 | 4.24 Comm | 0.58036 | 0.58036 | 0.58036 | 0.0 | 1.88 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.07 Modify | 0.034895 | 0.034895 | 0.034895 | 0.0 | 0.11 Other | | 1.259 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1133022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133022 -347.41818 -347.41818 -294.58558 280.11975 104.09085 -1267.9673 -347.41818 0 1133100 -347.42751 -347.42751 -99.245879 -100.60855 -162.66415 -34.464941 -347.42751 0 1133200 -347.42769 -347.42769 -1.0750502 0.24761867 0.86271498 -4.3354843 -347.42769 0 1133300 -347.42769 -347.42769 -2.1187628 -3.12016 -1.0188616 -2.2172666 -347.42769 0 1133400 -347.42769 -347.42769 1.4079613 1.133896 1.5212682 1.5687196 -347.42769 0 1133500 -347.42769 -347.42769 0.13033549 0.59688179 0.43583212 -0.64170745 -347.42769 0 1133600 -347.42769 -347.42769 -0.40493089 -0.39454457 -0.41517398 -0.40507411 -347.42769 0 1133700 -347.42769 -347.42769 -0.093725797 0.18326028 -0.24426441 -0.22017326 -347.42769 0 1133800 -347.42769 -347.42769 -0.01862292 0.0052219413 -0.01567506 -0.04541564 -347.42769 0 1133896 -347.42769 -347.42769 -0.0051749684 0.0041318558 0.023209601 -0.042866362 -347.42769 0 Loop time of 29.5352 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.418180123 -347.427692704 -347.427692704 Force two-norm initial, final = 1.65417 6.11358e-05 Force max component initial, final = 1.55454 5.25622e-05 Final line search alpha, max atom move = 1 5.25622e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.57 | 26.57 | 26.57 | 0.0 | 89.96 Neigh | 1.1839 | 1.1839 | 1.1839 | 0.0 | 4.01 Comm | 0.48609 | 0.48609 | 0.48609 | 0.0 | 1.65 Output | 0.020779 | 0.020779 | 0.020779 | 0.0 | 0.07 Modify | 0.022408 | 0.022408 | 0.022408 | 0.0 | 0.08 Other | | 1.252 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133896 -347.60507 -347.60507 -305.08116 250.78027 139.10533 -1305.1291 -347.60507 0 1133900 -347.61151 -347.61151 554.3465 326.76315 928.16405 408.1123 -347.61151 0 1134000 -347.61531 -347.61531 0.31944949 -12.680337 2.5179107 11.120775 -347.61531 0 1134100 -347.61544 -347.61544 1.4362145 3.4210627 -0.056650841 0.94423166 -347.61544 0 1134200 -347.61545 -347.61545 0.049479412 1.7947225 -1.5448519 -0.10143234 -347.61545 0 1134300 -347.61545 -347.61545 -0.17185417 -0.011806544 0.22642374 -0.73017971 -347.61545 0 1134400 -347.61545 -347.61545 0.10907999 0.63419421 0.48544115 -0.79239539 -347.61545 0 1134500 -347.61545 -347.61545 0.34823182 0.3133637 0.31969045 0.41164132 -347.61545 0 1134600 -347.61545 -347.61545 -0.0085552117 -0.65838164 0.46780272 0.16491328 -347.61545 0 1134700 -347.61545 -347.61545 0.016622429 0.0085582965 0.0061543979 0.035154591 -347.61545 0 1134800 -347.61545 -347.61545 0.032747177 0.02476115 0.02773619 0.045744191 -347.61545 0 1134900 -347.61545 -347.61545 0.00787465 0.013554418 0.012852586 -0.0027830544 -347.61545 0 Loop time of 33.9449 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.605067476 -347.615446993 -347.615446993 Force two-norm initial, final = 1.69794 2.63914e-05 Force max component initial, final = 1.59947 1.66013e-05 Final line search alpha, max atom move = 1 1.66013e-05 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.59 | 30.59 | 30.59 | 0.0 | 90.12 Neigh | 1.37 | 1.37 | 1.37 | 0.0 | 4.04 Comm | 0.56803 | 0.56803 | 0.56803 | 0.0 | 1.67 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.022567 | 0.022567 | 0.022567 | 0.0 | 0.07 Other | | 1.394 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134900 -347.79413 -347.79413 -303.24318 196.38512 181.95951 -1288.0742 -347.79413 0 1135000 -347.80441 -347.80441 -53.421029 -16.739952 -105.25203 -38.271104 -347.80441 0 1135100 -347.80453 -347.80453 -0.93925409 -2.7250665 -2.5152373 2.4225415 -347.80453 0 1135200 -347.80453 -347.80453 -1.2367794 -2.6411351 3.2558432 -4.3250463 -347.80453 0 1135300 -347.80453 -347.80453 0.68680822 1.0463358 0.48302522 0.53106368 -347.80453 0 1135400 -347.80453 -347.80453 0.54968635 0.75034776 0.3107068 0.58800449 -347.80453 0 1135500 -347.80453 -347.80453 -0.21980734 -0.18657182 -0.30667035 -0.16617986 -347.80453 0 1135600 -347.80453 -347.80453 0.071418773 -0.023274604 0.13205293 0.10547799 -347.80453 0 1135700 -347.80453 -347.80453 -0.02102964 -0.042105122 -0.035417613 0.014433815 -347.80453 0 1135800 -347.80453 -347.80453 -0.0073724771 -0.011973958 -0.011690035 0.0015465613 -347.80453 0 1135867 -347.80453 -347.80453 0.0018357974 -0.0095370652 0.01217629 0.0028681673 -347.80453 0 Loop time of 32.8909 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.794130658 -347.804534211 -347.804534211 Force two-norm initial, final = 1.67286 2.10868e-05 Force max component initial, final = 1.57795 1.49109e-05 Final line search alpha, max atom move = 1 1.49109e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.638 | 29.638 | 29.638 | 0.0 | 90.11 Neigh | 1.4312 | 1.4312 | 1.4312 | 0.0 | 4.35 Comm | 0.53731 | 0.53731 | 0.53731 | 0.0 | 1.63 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.281 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 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 : 1135867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135867 -347.97575 -347.97575 -287.74874 115.32512 231.51027 -1210.0816 -347.97575 0 1135900 -347.98414 -347.98414 -9.4214036 58.514489 78.038975 -164.81767 -347.98414 0 1136000 -347.98506 -347.98506 -19.040532 -22.173856 10.970487 -45.918226 -347.98506 0 1136100 -347.98518 -347.98518 -5.1184887 -13.131045 -2.413416 0.18899482 -347.98518 0 1136200 -347.98518 -347.98518 0.63378241 4.9574554 -4.2432832 1.187175 -347.98518 0 1136300 -347.98518 -347.98518 0.5639284 0.80432468 1.2052511 -0.31779062 -347.98518 0 1136400 -347.98518 -347.98518 -0.085231832 -0.1541889 -0.042123839 -0.059382761 -347.98518 0 1136500 -347.98518 -347.98518 -0.24190282 -0.093467655 -0.48113266 -0.15110815 -347.98518 0 1136600 -347.98518 -347.98518 0.32496777 0.36670425 0.43993025 0.16826882 -347.98518 0 1136700 -347.98518 -347.98518 -0.065582783 -0.14160073 0.036190985 -0.091338605 -347.98518 0 1136800 -347.98518 -347.98518 0.050838417 -0.03431655 -0.0020168353 0.18884863 -347.98518 0 1136900 -347.98518 -347.98518 -0.024685684 -0.053563121 -0.082566608 0.062072675 -347.98518 0 1137000 -347.98518 -347.98518 0.020577935 0.032881255 0.036152754 -0.0073002048 -347.98518 0 1137100 -347.98518 -347.98518 0.039139147 0.007981398 0.0034921648 0.10594388 -347.98518 0 1137200 -347.98518 -347.98518 -0.017300334 -0.029829639 -0.031057942 0.0089865801 -347.98518 0 1137300 -347.98518 -347.98518 -0.013438736 -0.0086889196 -0.02546115 -0.0061661371 -347.98518 0 1137400 -347.98518 -347.98518 0.00068020348 0.00062339588 -0.00059257295 0.0020097875 -347.98518 0 1137490 -347.98518 -347.98518 -0.00020707387 -0.00023323987 -0.00043703054 4.9048802e-05 -347.98518 0 Loop time of 54.7504 on 1 procs for 1623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.975749515 -347.985182549 -347.985182549 Force two-norm initial, final = 1.57411 6.65617e-07 Force max component initial, final = 1.48185 5.34969e-07 Final line search alpha, max atom move = 1 5.34969e-07 Iterations, force evaluations = 1623 3246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.475 | 49.475 | 49.475 | 0.0 | 90.36 Neigh | 2.2029 | 2.2029 | 2.2029 | 0.0 | 4.02 Comm | 1.0258 | 1.0258 | 1.0258 | 0.0 | 1.87 Output | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.00 Modify | 0.019855 | 0.019855 | 0.019855 | 0.0 | 0.04 Other | | 2.026 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 238 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 : 1137490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137490 -348.13892 -348.13892 -255.6305 10.221252 285.2594 -1062.3721 -348.13892 0 1137500 -348.14455 -348.14455 17.150782 -82.039709 -45.805174 179.29723 -348.14455 0 1137600 -348.14638 -348.14638 -5.286989 12.050783 -11.727352 -16.184397 -348.14638 0 1137700 -348.14641 -348.14641 -0.73332805 -1.3222035 -0.76271595 -0.11506466 -348.14641 0 1137800 -348.14641 -348.14641 -0.56185622 0.079237494 -0.44644383 -1.3183623 -348.14641 0 1137900 -348.14641 -348.14641 0.25063012 0.16559069 0.36212979 0.22416989 -348.14641 0 1138000 -348.14641 -348.14641 -0.073870148 -0.074062348 -0.050322965 -0.097225129 -348.14641 0 1138100 -348.14641 -348.14641 -0.080353385 -0.10511633 -0.11086839 -0.025075438 -348.14641 0 1138200 -348.14641 -348.14641 0.036494254 0.12243411 0.12302282 -0.13597417 -348.14641 0 1138300 -348.14641 -348.14641 -0.003323288 -0.0096204134 -0.00066495328 0.00031550278 -348.14641 0 1138400 -348.14641 -348.14641 3.3586589e-05 0.00014819908 -6.8339369e-05 2.0900054e-05 -348.14641 0 1138500 -348.14641 -348.14641 7.2190187e-08 2.4530639e-08 1.1883875e-07 7.3201175e-08 -348.14641 0 1138591 -348.14641 -348.14641 -4.7197799e-09 -6.5170066e-09 -2.6659866e-09 -4.9763466e-09 -348.14641 0 Loop time of 36.5127 on 1 procs for 1101 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138917192 -348.146411059 -348.146411059 Force two-norm initial, final = 1.39919 1.38212e-11 Force max component initial, final = 1.30053 7.97496e-12 Final line search alpha, max atom move = 1 7.97496e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.372 | 33.372 | 33.372 | 0.0 | 91.40 Neigh | 0.80058 | 0.80058 | 0.80058 | 0.0 | 2.19 Comm | 0.86766 | 0.86766 | 0.86766 | 0.0 | 2.38 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.022844 | 0.022844 | 0.022844 | 0.0 | 0.06 Other | | 1.449 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138591 -348.27258 -348.27258 -206.02907 -110.95802 345.60015 -852.72935 -348.27258 0 1138600 -348.27603 -348.27603 -435.03932 -574.48767 -353.76437 -376.86591 -348.27603 0 1138700 -348.27755 -348.27755 -1.0629622 8.299438 -5.8097172 -5.6786074 -348.27755 0 1138800 -348.27756 -348.27756 -1.7455144 -0.30396146 -2.3991159 -2.5334657 -348.27756 0 1138900 -348.27757 -348.27757 -0.21401089 -0.76994999 -0.36965077 0.49756809 -348.27757 0 1139000 -348.27757 -348.27757 -0.018710264 -0.13961783 0.0017388375 0.081748204 -348.27757 0 1139100 -348.27757 -348.27757 -0.039839994 0.0029428162 -0.23285437 0.11039157 -348.27757 0 1139200 -348.27757 -348.27757 0.0078612716 0.013792302 0.011977484 -0.0021859709 -348.27757 0 1139300 -348.27757 -348.27757 0.00031492999 -0.01295845 0.017454562 -0.0035513225 -348.27757 0 1139311 -348.27757 -348.27757 -9.0678049e-05 -0.0016959166 0.0012376319 0.00018625052 -348.27757 0 Loop time of 24.2819 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.272579443 -348.277565285 -348.277565285 Force two-norm initial, final = 1.17576 4.20072e-06 Force max component initial, final = 1.04359 2.07508e-06 Final line search alpha, max atom move = 1 2.07508e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.04 | 22.04 | 22.04 | 0.0 | 90.77 Neigh | 0.87361 | 0.87361 | 0.87361 | 0.0 | 3.60 Comm | 0.4665 | 0.4665 | 0.4665 | 0.0 | 1.92 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0016084 | 0.0016084 | 0.0016084 | 0.0 | 0.01 Other | | 0.9 | | | 3.71 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: 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 = 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 : 1139311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139311 -348.36795 -348.36795 -146.67558 -237.60919 399.4079 -601.82547 -348.36795 0 1139400 -348.3705 -348.3705 -20.92138 -30.30854 -51.902606 19.447006 -348.3705 0 1139500 -348.37054 -348.37054 -0.93034984 0.51833531 -1.0185589 -2.290826 -348.37054 0 1139600 -348.37054 -348.37054 1.7013963 1.3795616 3.2980783 0.42654908 -348.37054 0 1139700 -348.37054 -348.37054 -0.24626377 0.046978896 -1.1292995 0.34352934 -348.37054 0 1139800 -348.37054 -348.37054 -0.011002431 -0.033523106 -0.087016714 0.087532527 -348.37054 0 1139900 -348.37054 -348.37054 0.026574259 0.0920232 0.050894758 -0.063195181 -348.37054 0 1140000 -348.37054 -348.37054 -0.082995821 -0.063511421 -0.058944235 -0.12653181 -348.37054 0 1140100 -348.37054 -348.37054 -0.0022242159 -0.0018754892 -0.0010069205 -0.0037902379 -348.37054 0 1140195 -348.37054 -348.37054 -2.3955445e-06 0.00058057642 0.001069982 -0.0016577451 -348.37054 0 Loop time of 29.5488 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.367945352 -348.370539077 -348.370539077 Force two-norm initial, final = 0.956387 2.52065e-06 Force max component initial, final = 0.736368 2.02864e-06 Final line search alpha, max atom move = 1 2.02864e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.899 | 26.899 | 26.899 | 0.0 | 91.03 Neigh | 0.97066 | 0.97066 | 0.97066 | 0.0 | 3.28 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 1.31 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0020313 | 0.0020313 | 0.0020313 | 0.0 | 0.01 Other | | 1.289 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1140195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140195 -348.42089 -348.42089 -80.655586 -352.19637 441.61011 -331.3805 -348.42089 0 1140200 -348.42149 -348.42149 -147.70953 -314.82903 -90.791219 -37.50835 -348.42149 0 1140300 -348.42181 -348.42181 0.34837139 0.31317137 4.9621965 -4.2302536 -348.42181 0 1140400 -348.42182 -348.42182 -0.13984448 1.1248938 -0.81315983 -0.7312674 -348.42182 0 1140500 -348.42182 -348.42182 0.14685928 -0.015388764 0.22890693 0.22705967 -348.42182 0 1140600 -348.42182 -348.42182 0.017565211 0.036589281 0.0096121289 0.0064942224 -348.42182 0 1140698 -348.42182 -348.42182 -0.0027486232 0.012879392 0.00052762338 -0.021652885 -348.42182 0 Loop time of 17.2737 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.420889878 -348.421819655 -348.421819655 Force two-norm initial, final = 0.810866 3.85186e-05 Force max component initial, final = 0.540254 2.64918e-05 Final line search alpha, max atom move = 1 2.64918e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 89.14 Neigh | 0.79335 | 0.79335 | 0.79335 | 0.0 | 4.59 Comm | 0.3876 | 0.3876 | 0.3876 | 0.0 | 2.24 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.01 Other | | 0.6941 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 99 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 : 1140698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140698 -348.43318 -348.43318 -19.540855 -449.16115 466.3243 -75.785722 -348.43318 0 1140700 -348.43337 -348.43337 -12.009407 8.4210311 -38.164803 -6.2844481 -348.43337 0 1140800 -348.43344 -348.43344 0.70070859 -5.2591566 1.5855461 5.7757363 -348.43344 0 1140900 -348.43344 -348.43344 0.26322987 1.2526219 -2.2063599 1.7434277 -348.43344 0 1141000 -348.43344 -348.43344 0.029625211 -0.013861609 0.055595648 0.047141594 -348.43344 0 1141100 -348.43344 -348.43344 -1.484212e-05 -0.0022947656 0.0048438525 -0.0025936133 -348.43344 0 1141200 -348.43344 -348.43344 -6.2507473e-06 2.7503538e-05 -2.9328449e-05 -1.6927332e-05 -348.43344 0 1141296 -348.43344 -348.43344 -8.55007e-07 3.5432736e-07 -2.6968364e-06 -2.2251193e-07 -348.43344 0 Loop time of 19.6795 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.433181923 -348.433441216 -348.433441216 Force two-norm initial, final = 0.798296 3.36695e-09 Force max component initial, final = 0.570442 3.29775e-09 Final line search alpha, max atom move = 1 3.29775e-09 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 92.77 Neigh | 0.31365 | 0.31365 | 0.31365 | 0.0 | 1.59 Comm | 0.3882 | 0.3882 | 0.3882 | 0.0 | 1.97 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.09 Other | | 0.7031 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1141296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141296 -348.41189 -348.41189 36.954312 -502.40698 469.6113 143.65862 -348.41189 0 1141300 -348.41213 -348.41213 2.504085 -92.400091 154.10911 -54.196767 -348.41213 0 1141400 -348.41225 -348.41225 1.2789229 1.2131234 1.1485879 1.4750576 -348.41225 0 1141500 -348.41225 -348.41225 -0.91512104 0.4647024 -1.8879477 -1.3221178 -348.41225 0 1141600 -348.41225 -348.41225 0.030576314 -0.18723024 0.23849292 0.040466262 -348.41225 0 1141700 -348.41225 -348.41225 0.0024119059 0.0064978354 0.010805899 -0.010068017 -348.41225 0 1141800 -348.41225 -348.41225 -0.0099034001 -0.011268865 -0.013225103 -0.0052162323 -348.41225 0 1141900 -348.41225 -348.41225 0.0046727004 0.00038566382 -0.0012677587 0.014900196 -348.41225 0 1142000 -348.41225 -348.41225 -0.00054298965 0.014079433 -0.0091676118 -0.0065407905 -348.41225 0 1142100 -348.41225 -348.41225 -6.5105291e-06 -2.6367091e-06 -3.5989919e-06 -1.3295886e-05 -348.41225 0 1142200 -348.41225 -348.41225 -4.3967799e-09 3.3497575e-08 3.4863926e-10 -4.7036555e-08 -348.41225 0 1142231 -348.41225 -348.41225 2.128317e-09 3.4735544e-09 1.1946952e-09 1.7167013e-09 -348.41225 0 Loop time of 30.4668 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.411886517 -348.412249202 -348.412249202 Force two-norm initial, final = 0.8612 6.42343e-12 Force max component initial, final = 0.614569 4.25076e-12 Final line search alpha, max atom move = 1 4.25076e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.51 | 28.51 | 28.51 | 0.0 | 93.58 Neigh | 0.24425 | 0.24425 | 0.24425 | 0.0 | 0.80 Comm | 0.53754 | 0.53754 | 0.53754 | 0.0 | 1.76 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0021007 | 0.0021007 | 0.0021007 | 0.0 | 0.01 Other | | 1.172 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142231 -348.36719 -348.36719 71.242265 -522.93506 447.466 289.19585 -348.36719 0 1142300 -348.36795 -348.36795 8.4713433 11.042743 -11.519427 25.890714 -348.36795 0 1142400 -348.36796 -348.36796 -0.44139035 -0.9107475 -0.9002715 0.48684793 -348.36796 0 1142500 -348.36796 -348.36796 0.19746617 0.24201178 0.33504403 0.015342709 -348.36796 0 1142600 -348.36796 -348.36796 -0.19532238 -0.28610322 -0.12153508 -0.17832886 -348.36796 0 1142700 -348.36796 -348.36796 0.0049159374 0.039407777 -0.031654183 0.0069942176 -348.36796 0 1142748 -348.36796 -348.36796 0.030279973 0.010714813 0.025323126 0.05480198 -348.36796 0 Loop time of 17.2115 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 = -348.367186948 -348.367963346 -348.367963346 Force two-norm initial, final = 0.919733 8.01057e-05 Force max component initial, final = 0.639702 6.70341e-05 Final line search alpha, max atom move = 1 6.70341e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 92.38 Neigh | 0.48094 | 0.48094 | 0.48094 | 0.0 | 2.79 Comm | 0.26066 | 0.26066 | 0.26066 | 0.0 | 1.51 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.12 Other | | 0.5488 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1142748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142748 -348.30992 -348.30992 93.985693 -498.90175 403.50012 377.35871 -348.30992 0 1142800 -348.31098 -348.31098 -0.26697144 -17.055004 14.776894 1.4771953 -348.31098 0 1142900 -348.31102 -348.31102 1.6383366 3.3130756 2.2049654 -0.60303121 -348.31102 0 1143000 -348.31102 -348.31102 1.9742866 0.53163269 3.9586365 1.4325906 -348.31102 0 1143100 -348.31102 -348.31102 0.66993886 0.032922798 -0.50386289 2.4807567 -348.31102 0 1143200 -348.31103 -348.31103 -0.14940591 -0.14900757 -0.20811733 -0.091092822 -348.31103 0 1143274 -348.31103 -348.31103 -0.024335405 -0.016870485 -0.032458518 -0.02367721 -348.31103 0 Loop time of 17.7959 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.309922677 -348.311025091 -348.311025091 Force two-norm initial, final = 0.921306 5.92134e-05 Force max component initial, final = 0.610344 3.97023e-05 Final line search alpha, max atom move = 1 3.97023e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 88.69 Neigh | 0.80831 | 0.80831 | 0.80831 | 0.0 | 4.54 Comm | 0.32584 | 0.32584 | 0.32584 | 0.0 | 1.83 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.01 Other | | 0.8771 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1143274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143274 -348.25003 -348.25003 100.28483 -443.33659 346.68666 397.50441 -348.25003 0 1143300 -348.25108 -348.25108 1.0369073 -38.687348 15.671072 26.126998 -348.25108 0 1143400 -348.25118 -348.25118 1.8156766 -0.86021878 0.85849359 5.4487551 -348.25118 0 1143500 -348.25118 -348.25118 0.84806218 0.93638565 1.3339999 0.27380101 -348.25118 0 1143600 -348.25118 -348.25118 -0.97932443 -0.64381691 -1.0051022 -1.2890542 -348.25118 0 1143700 -348.25118 -348.25118 0.0033613868 -0.37173022 -0.4078751 0.78968948 -348.25118 0 1143800 -348.25118 -348.25118 -0.068769831 0.049952121 -0.11365118 -0.14261043 -348.25118 0 1143900 -348.25118 -348.25118 -0.014714921 -0.010031201 -0.022464537 -0.011649027 -348.25118 0 1144000 -348.25118 -348.25118 -6.9848401e-05 -0.00078813384 0.001547071 -0.00096848237 -348.25118 0 1144100 -348.25118 -348.25118 0.0003271982 0.00060476792 0.00065480235 -0.00027797565 -348.25118 0 1144200 -348.25118 -348.25118 5.1962835e-05 6.6021303e-05 4.0126899e-05 4.9740302e-05 -348.25118 0 1144300 -348.25118 -348.25118 1.1237491e-08 2.9730997e-09 9.4777835e-09 2.126159e-08 -348.25118 0 1144340 -348.25118 -348.25118 -5.0570799e-09 2.0718309e-09 3.4538518e-09 -2.0696922e-08 -348.25118 0 Loop time of 35.1371 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.250031941 -348.251179706 -348.251179706 Force two-norm initial, final = 0.855671 3.88088e-11 Force max component initial, final = 0.542418 2.53203e-11 Final line search alpha, max atom move = 1 2.53203e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.37 | 32.37 | 32.37 | 0.0 | 92.13 Neigh | 0.5915 | 0.5915 | 0.5915 | 0.0 | 1.68 Comm | 0.6719 | 0.6719 | 0.6719 | 0.0 | 1.91 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.022796 | 0.022796 | 0.022796 | 0.0 | 0.06 Other | | 1.48 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52138 ave 52138 max 52138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52138 Ave neighs/atom = 449.466 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144340 -348.19555 -348.19555 93.549686 -367.17087 279.02186 368.79807 -348.19555 0 1144400 -348.19646 -348.19646 33.539454 9.9326264 34.320818 56.364917 -348.19646 0 1144500 -348.19649 -348.19649 -1.6323674 -1.9104299 -0.21011382 -2.7765583 -348.19649 0 1144600 -348.19649 -348.19649 -0.3329275 -0.73739532 0.92999943 -1.1913866 -348.19649 0 1144700 -348.19649 -348.19649 -0.040274045 -0.4571584 -0.42736128 0.76369755 -348.19649 0 1144800 -348.19649 -348.19649 0.15058363 0.47784154 -0.14124067 0.11515001 -348.19649 0 1144900 -348.19649 -348.19649 -0.0042198352 0.047458135 0.076604308 -0.13672195 -348.19649 0 1144956 -348.19649 -348.19649 -0.031288076 0.10797627 -0.027092358 -0.17474814 -348.19649 0 Loop time of 20.738 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 = -348.195551992 -348.1964883 -348.1964883 Force two-norm initial, final = 0.734873 0.000254041 Force max component initial, final = 0.451266 0.000213808 Final line search alpha, max atom move = 1 0.000213808 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.835 | 18.835 | 18.835 | 0.0 | 90.83 Neigh | 0.62138 | 0.62138 | 0.62138 | 0.0 | 3.00 Comm | 0.36234 | 0.36234 | 0.36234 | 0.0 | 1.75 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.042212 | 0.042212 | 0.042212 | 0.0 | 0.20 Other | | 0.8764 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 1144956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144956 -348.15243 -348.15243 73.362621 -274.53855 202.60272 292.02369 -348.15243 0 1145000 -348.153 -348.153 -2.430505 -6.3287652 -8.5071924 7.5444425 -348.153 0 1145100 -348.15302 -348.15302 -0.17292004 0.38193988 -0.32899727 -0.57170274 -348.15302 0 1145200 -348.15302 -348.15302 -0.87581305 -2.1385634 0.95127538 -1.4401511 -348.15302 0 1145300 -348.15302 -348.15302 0.4627849 -0.16847866 0.52861205 1.0282213 -348.15302 0 1145400 -348.15302 -348.15302 -0.014600074 -0.023368932 0.013304685 -0.033735976 -348.15302 0 1145500 -348.15302 -348.15302 -0.0035417544 0.0069494914 0.004206085 -0.02178084 -348.15302 0 1145600 -348.15302 -348.15302 0.0044814909 0.024708902 0.003211212 -0.014475642 -348.15302 0 1145700 -348.15302 -348.15302 0.0017601403 -0.0058616907 0.014147807 -0.0030056952 -348.15302 0 1145800 -348.15302 -348.15302 0.0017427971 0.0031711153 0.0027028265 -0.00064555051 -348.15302 0 1145801 -348.15302 -348.15302 -0.0024153278 -0.0016115605 -0.00033748552 -0.0052969374 -348.15302 0 Loop time of 27.8452 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 = -348.152431241 -348.153019273 -348.153019273 Force two-norm initial, final = 0.559833 7.07005e-06 Force max component initial, final = 0.357358 6.48153e-06 Final line search alpha, max atom move = 1 6.48153e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.657 | 25.657 | 25.657 | 0.0 | 92.14 Neigh | 0.44603 | 0.44603 | 0.44603 | 0.0 | 1.60 Comm | 0.45046 | 0.45046 | 0.45046 | 0.0 | 1.62 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0021138 | 0.0021138 | 0.0021138 | 0.0 | 0.01 Other | | 1.289 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1145801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145801 -348.12466 -348.12466 48.10099 -170.38313 125.10513 189.58097 -348.12466 0 1145900 -348.12491 -348.12491 2.2742598 6.031852 1.0123867 -0.22145922 -348.12491 0 1146000 -348.12491 -348.12491 -0.15604074 0.96077815 -1.3102766 -0.11862375 -348.12491 0 1146100 -348.12491 -348.12491 -0.13419606 -0.38301817 0.042772405 -0.062342422 -348.12491 0 1146200 -348.12491 -348.12491 -0.0019352614 -0.013244808 0.0079641437 -0.00052512021 -348.12491 0 1146300 -348.12491 -348.12491 0.00177526 0.003073063 0.00025279193 0.0019999252 -348.12491 0 1146400 -348.12491 -348.12491 0.00013881658 4.4193461e-05 0.00038172874 -9.4724488e-06 -348.12491 0 1146500 -348.12491 -348.12491 -8.1840944e-06 -1.8041005e-05 5.2315157e-06 -1.1742794e-05 -348.12491 0 1146600 -348.12491 -348.12491 -4.6199025e-08 -6.9763357e-09 4.8656819e-09 -1.3648642e-07 -348.12491 0 1146687 -348.12491 -348.12491 2.5989613e-09 2.7188206e-09 2.0223009e-09 3.0557623e-09 -348.12491 0 Loop time of 29.0949 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 = -348.124659756 -348.124906483 -348.124906483 Force two-norm initial, final = 0.354369 7.80041e-12 Force max component initial, final = 0.23201 3.73951e-12 Final line search alpha, max atom move = 1 3.73951e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.978 | 26.978 | 26.978 | 0.0 | 92.72 Neigh | 0.2901 | 0.2901 | 0.2901 | 0.0 | 1.00 Comm | 0.48509 | 0.48509 | 0.48509 | 0.0 | 1.67 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.01 Other | | 1.34 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1146687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146687 -348.11454 -348.11454 17.125408 -61.087188 43.891852 68.571561 -348.11454 0 1146700 -348.11458 -348.11458 8.7272387 30.020567 -5.2357753 1.3969243 -348.11458 0 1146800 -348.11458 -348.11458 0.54574118 0.85482052 0.53854024 0.24386278 -348.11458 0 1146900 -348.11458 -348.11458 0.27801437 0.33078758 0.13225156 0.37100395 -348.11458 0 1147000 -348.11458 -348.11458 0.14748419 0.1903818 0.18588671 0.066184072 -348.11458 0 1147082 -348.11458 -348.11458 -3.4359911e-05 -0.00039510584 0.0033183606 -0.0030263345 -348.11458 0 Loop time of 13.029 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.114543861 -348.114583526 -348.114583526 Force two-norm initial, final = 0.127708 1.40616e-05 Force max component initial, final = 0.0839222 4.0612e-06 Final line search alpha, max atom move = 1 4.0612e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.074 | 12.074 | 12.074 | 0.0 | 92.67 Neigh | 0.16486 | 0.16486 | 0.16486 | 0.0 | 1.27 Comm | 0.21854 | 0.21854 | 0.21854 | 0.0 | 1.68 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.5698 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1147082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147082 -348.12293 -348.12293 -13.775932 49.070978 -35.159745 -55.239027 -348.12293 0 1147100 -348.12296 -348.12296 -1.4931122 0.45613919 -1.0176978 -3.917778 -348.12296 0 1147200 -348.12296 -348.12296 -0.53488429 -1.3510367 0.17561233 -0.42922849 -348.12296 0 1147300 -348.12296 -348.12296 0.24007758 0.099120255 0.5249473 0.096165166 -348.12296 0 1147400 -348.12296 -348.12296 0.10631513 0.40837616 -0.026322957 -0.06310781 -348.12296 0 1147500 -348.12296 -348.12296 0.0098910854 0.014179318 0.015965758 -0.0004718206 -348.12296 0 1147600 -348.12296 -348.12296 0.00012724815 0.00052278741 0.00084234308 -0.00098338605 -348.12296 0 1147700 -348.12296 -348.12296 -3.0726967e-05 1.3748641e-05 8.2839665e-05 -0.00018876921 -348.12296 0 1147800 -348.12296 -348.12296 -6.4277566e-06 -2.2667169e-05 -1.0770518e-05 1.4154417e-05 -348.12296 0 1147872 -348.12296 -348.12296 -3.9512216e-08 8.0640728e-08 -1.6098109e-07 -3.8196286e-08 -348.12296 0 Loop time of 25.7779 on 1 procs for 790 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122931522 -348.122959641 -348.122959641 Force two-norm initial, final = 0.102849 2.25891e-10 Force max component initial, final = 0.0676062 1.97023e-10 Final line search alpha, max atom move = 1 1.97023e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.051 | 24.051 | 24.051 | 0.0 | 93.30 Neigh | 0.080094 | 0.080094 | 0.080094 | 0.0 | 0.31 Comm | 0.44645 | 0.44645 | 0.44645 | 0.0 | 1.73 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.08 Modify | 0.038418 | 0.038418 | 0.038418 | 0.0 | 0.15 Other | | 1.141 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1147872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147872 -348.14913 -348.14913 -43.872049 156.53174 -113.82461 -174.32328 -348.14913 0 1147900 -348.14932 -348.14932 -1.0655437 3.0337954 -3.6962628 -2.5341636 -348.14932 0 1148000 -348.14934 -348.14934 -0.42254919 -1.0280201 -1.2709055 1.0312781 -348.14934 0 1148100 -348.14934 -348.14934 -0.041145612 -0.27439061 -0.51340441 0.66435818 -348.14934 0 1148200 -348.14934 -348.14934 0.40571664 0.66274498 0.63699583 -0.082590893 -348.14934 0 1148300 -348.14934 -348.14934 -0.20533398 -0.10435793 -0.22438805 -0.28725595 -348.14934 0 1148400 -348.14934 -348.14934 0.078015705 0.10275692 0.074186215 0.057103976 -348.14934 0 1148500 -348.14934 -348.14934 0.016271774 0.026037532 0.021569652 0.0012081382 -348.14934 0 1148537 -348.14934 -348.14934 -0.0020205963 -0.036465928 -0.016483038 0.046887178 -348.14934 0 Loop time of 21.9244 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.14912679 -348.149338902 -348.149338902 Force two-norm initial, final = 0.325089 8.67424e-05 Force max component initial, final = 0.213349 5.73856e-05 Final line search alpha, max atom move = 1 5.73856e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.373 | 20.373 | 20.373 | 0.0 | 92.92 Neigh | 0.21706 | 0.21706 | 0.21706 | 0.0 | 0.99 Comm | 0.30767 | 0.30767 | 0.30767 | 0.0 | 1.40 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 0.01 Other | | 1.025 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 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 : 1148537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148537 -348.19094 -348.19094 -70.799467 255.52151 -190.29959 -277.62032 -348.19094 0 1148600 -348.19146 -348.19146 3.3457822 5.7645764 3.5101934 0.76257689 -348.19146 0 1148700 -348.19147 -348.19147 -0.13320826 -6.9326915 7.7690731 -1.2360064 -348.19147 0 1148800 -348.19148 -348.19148 0.21263955 0.19045267 0.90447928 -0.45701328 -348.19148 0 1148900 -348.19148 -348.19148 -0.52069885 -0.66225185 -0.58831032 -0.31153438 -348.19148 0 1149000 -348.19148 -348.19148 0.086448362 0.0067955007 0.077874812 0.17467477 -348.19148 0 1149100 -348.19148 -348.19148 0.046401194 0.099375867 0.12653938 -0.086711663 -348.19148 0 1149200 -348.19148 -348.19148 0.031576616 0.062658786 0.053014909 -0.020943848 -348.19148 0 1149280 -348.19148 -348.19148 0.0012542031 0.0061855449 0.0042413167 -0.0066642523 -348.19148 0 Loop time of 24.9188 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -348.190944208 -348.191478223 -348.191478223 Force two-norm initial, final = 0.5268 1.49158e-05 Force max component initial, final = 0.339755 8.15627e-06 Final line search alpha, max atom move = 0.5 4.07813e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.62 | 22.62 | 22.62 | 0.0 | 90.77 Neigh | 0.70073 | 0.70073 | 0.70073 | 0.0 | 2.81 Comm | 0.55547 | 0.55547 | 0.55547 | 0.0 | 2.23 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 1.041 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52219 ave 52219 max 52219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52219 Ave neighs/atom = 450.164 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 : 1149280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149280 -348.24455 -348.24455 -88.487215 347.68928 -262.17398 -350.97695 -348.24455 0 1149300 -348.24533 -348.24533 -7.4737294 -16.789657 10.868146 -16.499678 -348.24533 0 1149400 -348.24543 -348.24543 2.1082209 4.6042184 2.973281 -1.2528365 -348.24543 0 1149500 -348.24544 -348.24544 0.025438922 0.11112006 0.37128751 -0.4060908 -348.24544 0 1149600 -348.24544 -348.24544 -0.31600135 -0.48876954 -0.39079895 -0.068435574 -348.24544 0 1149700 -348.24544 -348.24544 -0.0090240312 -0.017691824 -0.0063011665 -0.0030791036 -348.24544 0 1149722 -348.24544 -348.24544 -0.0022346839 -0.0071705433 -0.014997483 0.015463975 -348.24544 0 Loop time of 14.6672 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.244550941 -348.245435842 -348.245435842 Force two-norm initial, final = 0.696193 2.91311e-05 Force max component initial, final = 0.429499 1.89253e-05 Final line search alpha, max atom move = 1 1.89253e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.572 | 13.572 | 13.572 | 0.0 | 92.53 Neigh | 0.49327 | 0.49327 | 0.49327 | 0.0 | 3.36 Comm | 0.14027 | 0.14027 | 0.14027 | 0.0 | 0.96 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.01 Other | | 0.4609 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1149722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149722 -348.30424 -348.30424 -98.381523 422.54207 -328.96536 -388.72127 -348.30424 0 1149800 -348.30534 -348.30534 -1.0396501 -0.63142408 0.95771165 -3.4452379 -348.30534 0 1149900 -348.30535 -348.30535 -0.74660108 -1.5008039 1.0957486 -1.8347479 -348.30535 0 1150000 -348.30536 -348.30536 0.53746062 0.94144732 -0.55849147 1.229426 -348.30536 0 1150100 -348.30536 -348.30536 -0.34243451 0.6873669 -0.26537171 -1.4492987 -348.30536 0 1150200 -348.30536 -348.30536 0.12239174 0.12960418 0.16313437 0.074436674 -348.30536 0 1150300 -348.30536 -348.30536 0.026003602 -0.052401805 0.0051606837 0.12525193 -348.30536 0 1150400 -348.30536 -348.30536 0.020860948 0.018094531 0.017932806 0.026555507 -348.30536 0 1150500 -348.30536 -348.30536 3.5022242e-06 -5.2731322e-05 -1.8314402e-05 8.1552397e-05 -348.30536 0 1150600 -348.30536 -348.30536 1.8990755e-09 -2.921808e-09 1.9504389e-09 6.6685956e-09 -348.30536 0 1150609 -348.30536 -348.30536 1.9481786e-08 2.3017067e-08 2.0135073e-08 1.5293218e-08 -348.30536 0 Loop time of 29.1912 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.304244967 -348.30535528 -348.30535528 Force two-norm initial, final = 0.821902 4.29409e-11 Force max component initial, final = 0.517033 2.81533e-11 Final line search alpha, max atom move = 1 2.81533e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.834 | 26.834 | 26.834 | 0.0 | 91.92 Neigh | 0.64691 | 0.64691 | 0.64691 | 0.0 | 2.22 Comm | 0.38679 | 0.38679 | 0.38679 | 0.0 | 1.33 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019484 | 0.0019484 | 0.0019484 | 0.0 | 0.01 Other | | 1.321 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1150609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150609 -348.3623 -348.3623 -94.2075 478.67753 -386.01107 -375.28897 -348.3623 0 1150700 -348.3634 -348.3634 -2.3670406 -8.1473042 5.0940928 -4.0479104 -348.3634 0 1150800 -348.3634 -348.3634 1.2976779 2.3663876 0.34420781 1.1824384 -348.3634 0 1150900 -348.3634 -348.3634 0.80370382 -0.8340588 1.573448 1.6717222 -348.3634 0 1151000 -348.3634 -348.3634 0.067822124 0.077270242 0.065086487 0.061109642 -348.3634 0 1151100 -348.3634 -348.3634 0.039101265 0.084548808 -0.00075400076 0.033508989 -348.3634 0 1151200 -348.3634 -348.3634 0.015200525 0.031028699 -0.011976511 0.026549387 -348.3634 0 1151300 -348.3634 -348.3634 0.0090216819 0.020578726 -0.00097152438 0.0074578438 -348.3634 0 1151400 -348.3634 -348.3634 -0.010975317 -0.0033464819 -0.0093250021 -0.020254468 -348.3634 0 1151500 -348.3634 -348.3634 -0.0060706269 -0.0083487019 -0.0059279889 -0.0039351899 -348.3634 0 1151554 -348.3634 -348.3634 -5.2787242e-05 0.0004545803 0.00013838089 -0.00075132291 -348.3634 0 Loop time of 31.057 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.362303773 -348.363403992 -348.363403992 Force two-norm initial, final = 0.891956 1.56321e-06 Force max component initial, final = 0.585663 9.19325e-07 Final line search alpha, max atom move = 1 9.19325e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.55 | 28.55 | 28.55 | 0.0 | 91.93 Neigh | 0.61751 | 0.61751 | 0.61751 | 0.0 | 1.99 Comm | 0.58739 | 0.58739 | 0.58739 | 0.0 | 1.89 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.018406 | 0.018406 | 0.018406 | 0.0 | 0.06 Other | | 1.283 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1151554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151554 -348.40918 -348.40918 -71.892362 507.37702 -430.09784 -292.95626 -348.40918 0 1151600 -348.40995 -348.40995 -18.659178 -15.814245 -29.235182 -10.928105 -348.40995 0 1151700 -348.40998 -348.40998 1.2000548 1.2663226 2.7644532 -0.43061146 -348.40998 0 1151800 -348.40998 -348.40998 0.54518404 0.17052607 0.49161507 0.97341097 -348.40998 0 1151900 -348.40998 -348.40998 1.0695435 1.4513581 1.0997946 0.65747763 -348.40998 0 1152000 -348.40998 -348.40998 -0.0044785686 0.05321009 0.0474562 -0.114102 -348.40998 0 1152008 -348.40998 -348.40998 -0.005798951 0.0036035107 -0.041999761 0.020999398 -348.40998 0 Loop time of 15.3801 on 1 procs for 454 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.409180615 -348.409984876 -348.409984876 Force two-norm initial, final = 0.89597 6.59001e-05 Force max component initial, final = 0.620716 5.13936e-05 Final line search alpha, max atom move = 1 5.13936e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.902 | 13.902 | 13.902 | 0.0 | 90.39 Neigh | 0.64357 | 0.64357 | 0.64357 | 0.0 | 4.18 Comm | 0.21267 | 0.21267 | 0.21267 | 0.0 | 1.38 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.01 Other | | 0.6205 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1152008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152008 -348.43415 -348.43415 -39.421239 500.29535 -459.98718 -158.57189 -348.43415 0 1152100 -348.43455 -348.43455 -0.98701058 -0.71573495 -2.7625999 0.51730314 -348.43455 0 1152200 -348.43455 -348.43455 0.57370008 -0.18066855 0.95266122 0.94910757 -348.43455 0 1152300 -348.43455 -348.43455 0.16740547 -0.13916164 0.32891996 0.3124581 -348.43455 0 1152400 -348.43455 -348.43455 -0.064428903 0.0011727357 -0.070539245 -0.1239202 -348.43455 0 1152500 -348.43455 -348.43455 -0.03772169 -0.011140859 -0.018646375 -0.083377836 -348.43455 0 1152600 -348.43455 -348.43455 -0.0075503111 0.0091875997 0.00205968 -0.033898213 -348.43455 0 1152700 -348.43455 -348.43455 0.004293046 0.014063273 0.011753429 -0.012937563 -348.43455 0 1152800 -348.43455 -348.43455 -0.00086029283 0.001999716 -0.00094305561 -0.0036375389 -348.43455 0 1152900 -348.43455 -348.43455 -0.0077714655 -0.0017009438 -0.010803085 -0.010810367 -348.43455 0 1153000 -348.43455 -348.43455 -7.1617806e-06 0.00012150221 -0.00017036416 2.7376602e-05 -348.43455 0 1153100 -348.43455 -348.43455 -0.00035751434 -1.8541456e-05 -0.00058744659 -0.00046655499 -348.43455 0 1153200 -348.43455 -348.43455 -8.5682127e-10 -5.5182777e-10 6.8435265e-10 -2.7029887e-09 -348.43455 0 1153224 -348.43455 -348.43455 -2.3905442e-08 -3.6058587e-08 -7.8845804e-09 -2.777316e-08 -348.43455 0 Loop time of 39.8498 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.43415323 -348.434549409 -348.434549409 Force two-norm initial, final = 0.855881 5.755e-11 Force max component initial, final = 0.612008 4.40919e-11 Final line search alpha, max atom move = 1 4.40919e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.857 | 36.857 | 36.857 | 0.0 | 92.49 Neigh | 0.59328 | 0.59328 | 0.59328 | 0.0 | 1.49 Comm | 0.49465 | 0.49465 | 0.49465 | 0.0 | 1.24 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.02323 | 0.02323 | 0.02323 | 0.0 | 0.06 Other | | 1.881 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1153224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153224 -348.42692 -348.42692 12.53735 457.12471 -469.00973 49.497068 -348.42692 0 1153300 -348.42716 -348.42716 -0.12167935 0.79071404 -0.7166704 -0.43908168 -348.42716 0 1153400 -348.42716 -348.42716 -1.4396928 -2.6091376 -0.78336035 -0.92658052 -348.42716 0 1153500 -348.42716 -348.42716 0.37505132 0.52635499 -0.7400155 1.3388145 -348.42716 0 1153600 -348.42716 -348.42716 -0.52463985 -0.33095879 -0.90205777 -0.34090297 -348.42716 0 1153700 -348.42716 -348.42716 0.049179236 -0.0042196444 0.13284202 0.018915334 -348.42716 0 1153800 -348.42716 -348.42716 -0.048086018 -0.12365135 -0.045989001 0.025382297 -348.42716 0 1153900 -348.42716 -348.42716 0.055079115 -0.024928154 0.045888082 0.14427742 -348.42716 0 1153977 -348.42716 -348.42716 0.0035967653 0.0051149319 0.0038090592 0.0018663048 -348.42716 0 Loop time of 24.4129 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.426919849 -348.427159338 -348.427159338 Force two-norm initial, final = 0.804018 1.052e-05 Force max component initial, final = 0.573714 6.25479e-06 Final line search alpha, max atom move = 1 6.25479e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.766 | 22.766 | 22.766 | 0.0 | 93.26 Neigh | 0.085812 | 0.085812 | 0.085812 | 0.0 | 0.35 Comm | 0.33261 | 0.33261 | 0.33261 | 0.0 | 1.36 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 1.226 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153977 -348.37973 -348.37973 76.912872 376.11959 -456.50512 311.12415 -348.37973 0 1154000 -348.38049 -348.38049 -1.0078838 -70.272318 72.107626 -4.85896 -348.38049 0 1154100 -348.38055 -348.38055 3.0009256 3.1253179 5.4804705 0.3969885 -348.38055 0 1154200 -348.38055 -348.38055 -0.83826043 -1.4418553 -0.33796958 -0.73495642 -348.38055 0 1154300 -348.38056 -348.38056 -0.34986624 -0.62325763 -0.092446998 -0.33389408 -348.38056 0 1154400 -348.38056 -348.38056 0.014301628 0.025705999 0.026709443 -0.0095105589 -348.38056 0 1154500 -348.38056 -348.38056 0.0041273492 -0.0049498633 0.012353452 0.0049784594 -348.38056 0 1154569 -348.38056 -348.38056 -0.0014823743 -0.0027880209 0.0010356347 -0.0026947365 -348.38056 0 Loop time of 19.6791 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.379726864 -348.380555164 -348.380555164 Force two-norm initial, final = 0.826011 5.67636e-06 Force max component initial, final = 0.558425 3.40986e-06 Final line search alpha, max atom move = 1 3.40986e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 91.88 Neigh | 0.34106 | 0.34106 | 0.34106 | 0.0 | 1.73 Comm | 0.37319 | 0.37319 | 0.37319 | 0.0 | 1.90 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 0.8817 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1154569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154569 -348.2897 -348.2897 147.20911 267.19497 -423.72842 598.16078 -348.2897 0 1154600 -348.29192 -348.29192 -29.91879 -77.79637 23.047564 -35.007565 -348.29192 0 1154700 -348.29214 -348.29214 1.100283 4.9336491 8.5942591 -10.227059 -348.29214 0 1154800 -348.29215 -348.29215 1.7021748 1.824243 3.258276 0.024005463 -348.29215 0 1154900 -348.29215 -348.29215 0.03500201 1.4694705 -0.73474647 -0.62971798 -348.29215 0 1155000 -348.29215 -348.29215 -0.57741202 -0.66238453 -0.50472583 -0.56512571 -348.29215 0 1155100 -348.29215 -348.29215 0.0017020748 -0.044389932 -0.058164999 0.10766116 -348.29215 0 1155200 -348.29215 -348.29215 -0.073530609 -0.090872477 -0.08753012 -0.042189231 -348.29215 0 1155300 -348.29215 -348.29215 -0.002769136 -0.0018007999 0.037930193 -0.044436801 -348.29215 0 1155400 -348.29215 -348.29215 -0.012893875 -0.013889156 -0.0049506272 -0.019841842 -348.29215 0 1155500 -348.29215 -348.29215 0.023403162 -0.028495563 0.0089490583 0.089755989 -348.29215 0 1155598 -348.29215 -348.29215 -0.00092385313 -0.0069314548 -0.0024416118 0.0066015071 -348.29215 0 Loop time of 34.4527 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.289696568 -348.29214949 -348.29214949 Force two-norm initial, final = 0.979984 1.54034e-05 Force max component initial, final = 0.731762 8.47959e-06 Final line search alpha, max atom move = 1 8.47959e-06 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.307 | 31.307 | 31.307 | 0.0 | 90.87 Neigh | 1.062 | 1.062 | 1.062 | 0.0 | 3.08 Comm | 0.73917 | 0.73917 | 0.73917 | 0.0 | 2.15 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.022797 | 0.022797 | 0.022797 | 0.0 | 0.07 Other | | 1.321 | | | 3.83 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1155598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155598 -348.15993 -348.15993 215.30849 137.21895 -375.48931 884.19583 -348.15993 0 1155600 -348.16035 -348.16035 123.94448 151.99686 231.13421 -11.297622 -348.16035 0 1155700 -348.16487 -348.16487 -0.48049334 -1.1710747 -1.1447083 0.87430297 -348.16487 0 1155800 -348.16488 -348.16488 0.45249132 0.39766661 0.36804134 0.59176602 -348.16488 0 1155900 -348.16488 -348.16488 0.819803 0.97391786 2.8051907 -1.3196996 -348.16488 0 1156000 -348.16488 -348.16488 0.25186868 0.38415899 0.36191457 0.009532478 -348.16488 0 1156100 -348.16488 -348.16488 0.20868206 0.16587086 0.022849472 0.43732585 -348.16488 0 1156200 -348.16488 -348.16488 0.10623296 0.0083223368 0.067540492 0.24283604 -348.16488 0 1156300 -348.16488 -348.16488 -0.0070288527 0.009357693 0.006879919 -0.03732417 -348.16488 0 1156400 -348.16488 -348.16488 -0.002075699 0.0027538739 0.017048899 -0.026029869 -348.16488 0 1156500 -348.16488 -348.16488 -0.00021852626 -0.00070772077 -7.9443199e-05 0.00013158518 -348.16488 0 1156600 -348.16488 -348.16488 -0.00020802269 -0.00051522986 7.3076314e-05 -0.00018191453 -348.16488 0 1156643 -348.16488 -348.16488 6.054778e-06 1.3056273e-05 7.9251553e-06 -2.8170941e-06 -348.16488 0 Loop time of 34.7469 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.159929224 -348.164879374 -348.164879374 Force two-norm initial, final = 1.23052 3.05223e-08 Force max component initial, final = 1.08184 1.59777e-08 Final line search alpha, max atom move = 1 1.59777e-08 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.755 | 31.755 | 31.755 | 0.0 | 91.39 Neigh | 0.93039 | 0.93039 | 0.93039 | 0.0 | 2.68 Comm | 0.50688 | 0.50688 | 0.50688 | 0.0 | 1.46 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0024252 | 0.0024252 | 0.0024252 | 0.0 | 0.01 Other | | 1.551 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1156643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156643 -347.99872 -347.99872 273.50745 6.1855367 -317.83217 1132.169 -347.99872 0 1156700 -348.0062 -348.0062 0.75176348 25.829011 -1.4187711 -22.154949 -348.0062 0 1156800 -348.00643 -348.00643 -1.566687 -1.6859718 -1.7096613 -1.304428 -348.00643 0 1156900 -348.00643 -348.00643 -0.47344323 -3.8504255 1.3046721 1.1254237 -348.00643 0 1157000 -348.00643 -348.00643 -0.44737948 -0.70612423 -0.40789425 -0.22811996 -348.00643 0 1157100 -348.00643 -348.00643 0.099701179 -0.077110238 -0.02434601 0.40055978 -348.00643 0 1157200 -348.00643 -348.00643 -0.12736984 -0.0850424 -0.095883342 -0.20118376 -348.00643 0 1157300 -348.00643 -348.00643 -0.0060742818 -0.10956641 -0.012406749 0.10375031 -348.00643 0 1157400 -348.00643 -348.00643 0.010244809 -0.052399173 -0.11401 0.1971436 -348.00643 0 1157500 -348.00643 -348.00643 -0.06654549 -0.073985738 -0.076745158 -0.048905573 -348.00643 0 1157600 -348.00643 -348.00643 -0.073853187 -0.11008688 -0.11375197 0.0022792855 -348.00643 0 1157700 -348.00643 -348.00643 0.0038734455 0.014160113 0.0023361648 -0.0048759415 -348.00643 0 1157800 -348.00643 -348.00643 0.065911117 0.040480169 0.019492105 0.13776108 -348.00643 0 1157900 -348.00643 -348.00643 -0.01220337 -0.034730937 -0.10446518 0.10258601 -348.00643 0 1158000 -348.00643 -348.00643 0.10491758 0.069745668 0.18029209 0.064714987 -348.00643 0 1158100 -348.00643 -348.00643 0.10206727 -0.20791845 0.32539587 0.1887244 -348.00643 0 1158200 -348.00643 -348.00643 -0.0062943877 -0.069866604 -0.064818478 0.11580192 -348.00643 0 1158281 -348.00643 -348.00643 -0.020276505 0.011246636 0.01394772 -0.086023871 -348.00643 0 Loop time of 54.0279 on 1 procs for 1638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.998724915 -348.006429859 -348.006429859 Force two-norm initial, final = 1.49596 0.000109747 Force max component initial, final = 1.38554 0.000105251 Final line search alpha, max atom move = 1 0.000105251 Iterations, force evaluations = 1638 3276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.794 | 49.794 | 49.794 | 0.0 | 92.16 Neigh | 0.99636 | 0.99636 | 0.99636 | 0.0 | 1.84 Comm | 1.2059 | 1.2059 | 1.2059 | 0.0 | 2.23 Output | 0.021058 | 0.021058 | 0.021058 | 0.0 | 0.04 Modify | 0.003854 | 0.003854 | 0.003854 | 0.0 | 0.01 Other | | 2.007 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 Neighbor list builds = 105 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158281 -347.81732 -347.81732 313.51846 -112.20293 -259.38363 1312.1419 -347.81732 0 1158300 -347.82595 -347.82595 -85.634309 -72.570987 -26.025464 -158.30648 -347.82595 0 1158400 -347.82723 -347.82723 4.830444 -0.24535727 10.460433 4.2762561 -347.82723 0 1158500 -347.82726 -347.82726 0.44936404 2.364964 1.9991021 -3.015974 -347.82726 0 1158600 -347.82726 -347.82726 -1.086758 -2.7643717 -3.713205 3.2173026 -347.82726 0 1158700 -347.82726 -347.82726 0.018216208 0.032779884 0.022017088 -0.00014834882 -347.82726 0 1158800 -347.82726 -347.82726 -0.065494365 -0.081541832 -0.092977354 -0.02196391 -347.82726 0 1158900 -347.82726 -347.82726 0.00087180971 0.0028941995 0.0046902974 -0.0049690678 -347.82726 0 1159000 -347.82726 -347.82726 -0.0021138888 -0.00032033417 -0.00076289796 -0.0052584343 -347.82726 0 1159026 -347.82726 -347.82726 -2.5153078e-05 -5.466867e-06 5.729098e-05 -0.00012728335 -347.82726 0 Loop time of 25.423 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.817317227 -347.827263848 -347.827263848 Force two-norm initial, final = 1.70845 2.79845e-07 Force max component initial, final = 1.60624 1.55777e-07 Final line search alpha, max atom move = 1 1.55777e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.653 | 22.653 | 22.653 | 0.0 | 89.11 Neigh | 1.2348 | 1.2348 | 1.2348 | 0.0 | 4.86 Comm | 0.4636 | 0.4636 | 0.4636 | 0.0 | 1.82 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.01 Other | | 1.069 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 1159026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159026 -347.62728 -347.62728 334.66877 -206.39025 -205.82983 1416.2264 -347.62728 0 1159100 -347.63837 -347.63837 -22.793973 -54.417449 0.84495915 -14.809429 -347.63837 0 1159200 -347.63844 -347.63844 1.6366403 1.8012978 4.564828 -1.4562048 -347.63844 0 1159300 -347.63845 -347.63845 0.64171795 -2.3208807 1.8331253 2.4129093 -347.63845 0 1159400 -347.63845 -347.63845 -0.23697528 -1.500126 1.2926138 -0.5034136 -347.63845 0 1159500 -347.63845 -347.63845 -0.54895394 0.93308127 -1.6329442 -0.94699888 -347.63845 0 1159600 -347.63845 -347.63845 0.026081903 0.0241011 0.088732343 -0.034587734 -347.63845 0 1159700 -347.63845 -347.63845 0.030415695 -0.018275598 -0.01376772 0.1232904 -347.63845 0 1159800 -347.63845 -347.63845 -0.0033467602 -0.0038664515 0.0037134979 -0.009887327 -347.63845 0 1159900 -347.63845 -347.63845 -0.0014748421 -0.00059694626 -0.0021305747 -0.0016970054 -347.63845 0 1160000 -347.63845 -347.63845 -0.00051396407 -0.00010266247 -0.0014725142 3.3284456e-05 -347.63845 0 1160100 -347.63845 -347.63845 4.6402136e-07 9.5113556e-06 2.0078508e-05 -2.8197799e-05 -347.63845 0 1160200 -347.63845 -347.63845 2.7271766e-09 -9.9702645e-08 1.7547076e-07 -6.7586589e-08 -347.63845 0 1160300 -347.63845 -347.63845 3.3610681e-09 -2.3094212e-09 -4.2914345e-09 1.668406e-08 -347.63845 0 1160308 -347.63845 -347.63845 -1.7181642e-09 -4.3786405e-09 -1.1595455e-09 3.8369339e-10 -347.63845 0 Loop time of 42.2145 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.627280163 -347.638449208 -347.638449208 Force two-norm initial, final = 1.83954 7.28628e-12 Force max component initial, final = 1.73423 5.36487e-12 Final line search alpha, max atom move = 1 5.36487e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.779 | 38.779 | 38.779 | 0.0 | 91.86 Neigh | 0.90334 | 0.90334 | 0.90334 | 0.0 | 2.14 Comm | 0.51282 | 0.51282 | 0.51282 | 0.0 | 1.21 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.01 Other | | 2.016 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160308 -347.4387 -347.4387 338.11723 -272.94956 -158.97863 1446.2799 -347.4387 0 1160400 -347.44991 -347.44991 1.6083006 -24.586596 -37.660786 67.072284 -347.44991 0 1160500 -347.44996 -347.44996 1.3898583 -9.5256224 2.3568966 11.338301 -347.44996 0 1160600 -347.44996 -347.44996 -0.02169189 -0.90882331 0.56962937 0.27411827 -347.44996 0 1160700 -347.44996 -347.44996 -0.20034213 0.069359973 -0.099724139 -0.57066221 -347.44996 0 1160800 -347.44996 -347.44996 0.042240649 -0.12664367 0.2447547 0.0086109099 -347.44996 0 1160900 -347.44996 -347.44996 -0.028417093 -0.025352343 -0.028403046 -0.03149589 -347.44996 0 1160945 -347.44996 -347.44996 0.0063548721 0.0058382108 0.0071796325 0.0060467731 -347.44996 0 Loop time of 22.1563 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.438697788 -347.449959355 -347.449959355 Force two-norm initial, final = 1.88178 1.41946e-05 Force max component initial, final = 1.77169 8.7982e-06 Final line search alpha, max atom move = 1 8.7982e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 87.49 Neigh | 1.4528 | 1.4528 | 1.4528 | 0.0 | 6.56 Comm | 0.34019 | 0.34019 | 0.34019 | 0.0 | 1.54 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.042331 | 0.042331 | 0.042331 | 0.0 | 0.19 Other | | 0.9358 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160945 -347.25951 -347.25951 325.2271 -308.82748 -120.04089 1404.5497 -347.25951 0 1161000 -347.26942 -347.26942 7.6695195 16.698275 42.300907 -35.990623 -347.26942 0 1161100 -347.26987 -347.26987 -0.51297983 -0.23028668 3.2313518 -4.5400046 -347.26987 0 1161200 -347.26988 -347.26988 0.79535948 1.6086146 -1.1415963 1.9190602 -347.26988 0 1161300 -347.26988 -347.26988 -0.68967388 -0.45860746 -1.2935092 -0.31690501 -347.26988 0 1161400 -347.26988 -347.26988 -0.21011126 -0.1140702 -0.40182178 -0.11444182 -347.26988 0 1161500 -347.26988 -347.26988 -0.039940417 -0.039778898 0.014326311 -0.094368664 -347.26988 0 1161600 -347.26988 -347.26988 -0.02255074 -0.024351881 -0.026524327 -0.016776012 -347.26988 0 1161700 -347.26988 -347.26988 -0.00031842434 -0.0014967391 0.00077531994 -0.00023385389 -347.26988 0 1161764 -347.26988 -347.26988 1.5862767e-08 -3.0893693e-08 -2.6906381e-07 3.475458e-07 -347.26988 0 Loop time of 28.0354 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.259507552 -347.269883475 -347.269883475 Force two-norm initial, final = 1.83323 2.77388e-09 Force max component initial, final = 1.72124 5.99151e-10 Final line search alpha, max atom move = 1 5.99151e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 89.22 Neigh | 1.4073 | 1.4073 | 1.4073 | 0.0 | 5.02 Comm | 0.48924 | 0.48924 | 0.48924 | 0.0 | 1.75 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.07 Modify | 0.0022063 | 0.0022063 | 0.0022063 | 0.0 | 0.01 Other | | 1.102 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 145 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 : 1161764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161764 -347.28448 -347.28448 -25.192116 -0.71056556 35.201393 -110.06718 -347.28448 0 1161800 -347.28454 -347.28454 -1.7361391 -6.8037496 -0.73140191 2.3267342 -347.28454 0 1161900 -347.28455 -347.28455 0.58828455 0.77427055 0.20306038 0.78752273 -347.28455 0 1162000 -347.28455 -347.28455 -0.049122535 -0.073151119 -0.08536149 0.011145003 -347.28455 0 1162100 -347.28455 -347.28455 0.0077155355 0.016844587 0.035216605 -0.028914586 -347.28455 0 1162200 -347.28455 -347.28455 -0.00058829668 -0.0005367392 -0.00061543458 -0.00061271627 -347.28455 0 1162300 -347.28455 -347.28455 -5.0133987e-07 -2.7501064e-06 1.5565539e-06 -3.1046709e-07 -347.28455 0 1162400 -347.28455 -347.28455 -4.5871256e-10 -3.4259661e-09 1.9415948e-09 1.082336e-10 -347.28455 0 1162406 -347.28455 -347.28455 -5.7030105e-09 -5.2718981e-09 -9.793425e-09 -2.0437084e-09 -347.28455 0 Loop time of 21.0493 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 = -347.284481938 -347.284549117 -347.284549117 Force two-norm initial, final = 0.146531 1.50741e-11 Force max component initial, final = 0.134937 1.20057e-11 Final line search alpha, max atom move = 1 1.20057e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 93.23 Neigh | 0.2195 | 0.2195 | 0.2195 | 0.0 | 1.04 Comm | 0.23277 | 0.23277 | 0.23277 | 0.0 | 1.11 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0016873 | 0.0016873 | 0.0016873 | 0.0 | 0.01 Other | | 0.9715 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1162406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162406 -347.11121 -347.11121 299.41592 -319.35177 -83.337611 1300.9371 -347.11121 0 1162500 -347.1199 -347.1199 -14.136397 -8.8857048 -14.249257 -19.274231 -347.1199 0 1162600 -347.11995 -347.11995 -1.9229549 -1.9509662 -1.8901604 -1.927738 -347.11995 0 1162700 -347.11996 -347.11996 5.30671 0.20474472 6.785902 8.9294831 -347.11996 0 1162800 -347.11996 -347.11996 -0.28369546 -0.25360529 -0.41935168 -0.1781294 -347.11996 0 1162900 -347.11996 -347.11996 -0.035849243 -0.025951994 0.014775033 -0.096370767 -347.11996 0 Loop time of 17.0633 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.111205106 -347.119956442 -347.119956442 Force two-norm initial, final = 1.70384 0.000127037 Force max component initial, final = 1.59483 0.000118127 Final line search alpha, max atom move = 1 0.000118127 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 89.28 Neigh | 0.83027 | 0.83027 | 0.83027 | 0.0 | 4.87 Comm | 0.18725 | 0.18725 | 0.18725 | 0.0 | 1.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0012696 | 0.0012696 | 0.0012696 | 0.0 | 0.01 Other | | 0.811 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1162900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162900 -346.9668 -346.9668 267.22332 -306.43925 -60.149872 1168.2591 -346.9668 0 1163000 -346.97375 -346.97375 -11.37848 -30.031052 15.708155 -19.812543 -346.97375 0 1163100 -346.97376 -346.97376 -1.3818868 -1.1104705 -0.17737877 -2.8578112 -346.97376 0 1163200 -346.97376 -346.97376 -0.14850014 -1.8179631 0.49892772 0.87353494 -346.97376 0 1163300 -346.97376 -346.97376 0.35712214 1.2211639 0.14051239 -0.29030986 -346.97376 0 1163400 -346.97376 -346.97376 0.038303474 0.059969762 -0.011301148 0.066241808 -346.97376 0 1163500 -346.97376 -346.97376 0.0023541517 -0.00074259653 0.007021317 0.00078373454 -346.97376 0 1163600 -346.97376 -346.97376 -9.3088004e-05 -0.00030958558 0.00079411844 -0.00076379687 -346.97376 0 1163700 -346.97376 -346.97376 -9.6990295e-07 -9.8732632e-07 -1.0072975e-06 -9.1508499e-07 -346.97376 0 1163800 -346.97376 -346.97376 1.0604736e-07 -1.0124874e-08 8.116802e-08 2.4709893e-07 -346.97376 0 1163831 -346.97376 -346.97376 -5.6891488e-08 -6.9282214e-08 -2.6056508e-08 -7.5335743e-08 -346.97376 0 Loop time of 30.8649 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.966796532 -346.973757647 -346.973757647 Force two-norm initial, final = 1.53436 1.3153e-10 Force max component initial, final = 1.43271 9.23803e-11 Final line search alpha, max atom move = 1 9.23803e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.177 | 28.177 | 28.177 | 0.0 | 91.29 Neigh | 0.79532 | 0.79532 | 0.79532 | 0.0 | 2.58 Comm | 0.57658 | 0.57658 | 0.57658 | 0.0 | 1.87 Output | 0.020765 | 0.020765 | 0.020765 | 0.0 | 0.07 Modify | 0.0024374 | 0.0024374 | 0.0024374 | 0.0 | 0.01 Other | | 1.292 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1163831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163831 -346.84379 -346.84379 229.59824 -275.49255 -42.918115 1007.2054 -346.84379 0 1163900 -346.84884 -346.84884 -3.0834733 -2.3999294 -0.19737017 -6.6531203 -346.84884 0 1164000 -346.8489 -346.8489 7.983379 13.183485 6.810737 3.9559148 -346.8489 0 1164100 -346.8489 -346.8489 2.0113047 0.711848 3.0864926 2.2355734 -346.8489 0 1164200 -346.8489 -346.8489 0.20673473 0.65575454 0.80721854 -0.84276889 -346.8489 0 1164300 -346.8489 -346.8489 0.016592353 -0.076940151 0.082810051 0.043907158 -346.8489 0 1164400 -346.8489 -346.8489 0.014826826 0.10592037 -0.024309535 -0.037130357 -346.8489 0 1164500 -346.8489 -346.8489 0.011782804 -0.0036103934 0.018203254 0.020755553 -346.8489 0 1164600 -346.8489 -346.8489 -0.0017462652 -0.00063530644 -0.0028916689 -0.0017118203 -346.8489 0 1164700 -346.8489 -346.8489 7.2887962e-07 6.1544381e-07 8.5018983e-07 7.2100523e-07 -346.8489 0 1164800 -346.8489 -346.8489 1.1089144e-08 1.0459624e-07 2.6352136e-08 -9.7680944e-08 -346.8489 0 1164865 -346.8489 -346.8489 -4.7815049e-09 1.0293534e-09 -1.1090619e-08 -4.2832488e-09 -346.8489 0 Loop time of 34.4988 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.843786931 -346.848903484 -346.848903484 Force two-norm initial, final = 1.3254 1.74603e-11 Force max component initial, final = 1.23562 1.3609e-11 Final line search alpha, max atom move = 1 1.3609e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.714 | 31.714 | 31.714 | 0.0 | 91.93 Neigh | 0.88332 | 0.88332 | 0.88332 | 0.0 | 2.56 Comm | 0.42538 | 0.42538 | 0.42538 | 0.0 | 1.23 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.002763 | 0.002763 | 0.002763 | 0.0 | 0.01 Other | | 1.473 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 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 : 1164865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164865 -346.74387 -346.74387 187.77566 -231.51349 -29.204649 824.04511 -346.74387 0 1164900 -346.74708 -346.74708 0.13184397 53.605119 -100.25702 47.047434 -346.74708 0 1165000 -346.74728 -346.74728 -5.2669059 -1.277963 -1.12423 -13.398525 -346.74728 0 1165100 -346.74728 -346.74728 0.40538626 0.58423348 0.30508509 0.3268402 -346.74728 0 1165200 -346.74728 -346.74728 0.15527649 -0.078224905 0.18602126 0.3580331 -346.74728 0 1165300 -346.74728 -346.74728 0.22123138 0.30546265 0.30809789 0.050133594 -346.74728 0 1165377 -346.74728 -346.74728 -0.012542965 -0.0034119434 -0.013550716 -0.020666236 -346.74728 0 Loop time of 17.2193 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.74386909 -346.747280672 -346.747280672 Force two-norm initial, final = 1.08588 3.29427e-05 Force max component initial, final = 1.01123 2.53593e-05 Final line search alpha, max atom move = 1 2.53593e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.69 | 15.69 | 15.69 | 0.0 | 91.12 Neigh | 0.6395 | 0.6395 | 0.6395 | 0.0 | 3.71 Comm | 0.24179 | 0.24179 | 0.24179 | 0.0 | 1.40 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.01 Other | | 0.6471 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1165377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165377 -346.66808 -346.66808 141.75514 -181.74872 -20.526735 627.54086 -346.66808 0 1165400 -346.66988 -346.66988 -71.036896 -43.67483 -37.011252 -132.42461 -346.66988 0 1165500 -346.67005 -346.67005 1.6176626 -1.5789331 5.4224333 1.0094878 -346.67005 0 1165600 -346.67006 -346.67006 -0.35146164 -0.31688787 -1.4305086 0.69301151 -346.67006 0 1165700 -346.67006 -346.67006 -0.49392372 0.56104417 -2.9241034 0.88128805 -346.67006 0 1165800 -346.67006 -346.67006 -0.025209268 -0.086851584 0.088341533 -0.077117753 -346.67006 0 1165900 -346.67006 -346.67006 -0.015336745 -0.050964542 -0.093290854 0.09824516 -346.67006 0 1165933 -346.67006 -346.67006 -0.0093530351 -0.012028747 -0.017056609 0.0010262502 -346.67006 0 Loop time of 18.7228 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.668077306 -346.670059525 -346.670059525 Force two-norm initial, final = 0.828599 2.9378e-05 Force max component initial, final = 0.770279 2.09394e-05 Final line search alpha, max atom move = 1 2.09394e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.019 | 17.019 | 17.019 | 0.0 | 90.90 Neigh | 0.54664 | 0.54664 | 0.54664 | 0.0 | 2.92 Comm | 0.35143 | 0.35143 | 0.35143 | 0.0 | 1.88 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.804 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712 ave 7712 max 7712 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 = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165933 -346.61699 -346.61699 97.654677 -122.15101 -10.553799 425.66884 -346.61699 0 1166000 -346.6179 -346.6179 -1.8784761 -2.258763 -4.084801 0.70813553 -346.6179 0 1166100 -346.61791 -346.61791 0.94765972 3.0819692 -0.34182545 0.1028354 -346.61791 0 1166200 -346.61791 -346.61791 -0.67348156 -1.190261 -0.39287196 -0.43731177 -346.61791 0 1166300 -346.61791 -346.61791 -0.84776752 -1.5123108 -0.47626957 -0.55472221 -346.61791 0 1166400 -346.61791 -346.61791 -0.0046632981 -0.068999859 0.0075858879 0.047424077 -346.61791 0 1166500 -346.61791 -346.61791 0.003657596 0.0057008775 0.0032545711 0.0020173393 -346.61791 0 1166527 -346.61791 -346.61791 0.00015739872 -0.00059124122 -0.00078314073 0.0018465781 -346.61791 0 Loop time of 19.7522 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.61699188 -346.617910196 -346.617910196 Force two-norm initial, final = 0.561552 2.58468e-06 Force max component initial, final = 0.522591 2.26699e-06 Final line search alpha, max atom move = 1 2.26699e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.251 | 18.251 | 18.251 | 0.0 | 92.40 Neigh | 0.49779 | 0.49779 | 0.49779 | 0.0 | 2.52 Comm | 0.37408 | 0.37408 | 0.37408 | 0.0 | 1.89 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.01 Other | | 0.6278 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1166527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166527 -346.59091 -346.59091 47.945971 -65.786685 -6.0218867 215.64649 -346.59091 0 1166600 -346.59116 -346.59116 -3.511079 -9.5329931 -2.4064292 1.4061853 -346.59116 0 1166700 -346.59116 -346.59116 -1.8214369 -2.0850994 -1.8583382 -1.5208731 -346.59116 0 1166800 -346.59116 -346.59116 -0.35843851 0.67533269 -0.55439719 -1.196251 -346.59116 0 1166900 -346.59116 -346.59116 -1.7397305 -0.56160259 -3.4842529 -1.1733359 -346.59116 0 1167000 -346.59116 -346.59116 -0.067259145 -0.039517606 -0.029441578 -0.13281825 -346.59116 0 1167081 -346.59116 -346.59116 -0.0084459441 -0.0088051144 -0.0040431029 -0.012489615 -346.59116 0 Loop time of 18.2897 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 = -346.590910357 -346.591162862 -346.591162862 Force two-norm initial, final = 0.286419 1.95086e-05 Force max component initial, final = 0.264783 1.53353e-05 Final line search alpha, max atom move = 1 1.53353e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.952 | 16.952 | 16.952 | 0.0 | 92.69 Neigh | 0.39367 | 0.39367 | 0.39367 | 0.0 | 2.15 Comm | 0.23054 | 0.23054 | 0.23054 | 0.0 | 1.26 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.01 Other | | 0.712 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1167081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167081 -346.58993 -346.58993 2.2379757 -3.3302301 0.1379225 9.9062346 -346.58993 0 1167100 -346.58994 -346.58994 -1.7696825 -4.8796384 1.1245135 -1.5539227 -346.58994 0 1167200 -346.58995 -346.58995 0.95116037 0.54377961 2.0612679 0.24843363 -346.58995 0 1167300 -346.58995 -346.58995 -0.31509057 -0.075975631 -0.4381892 -0.43110688 -346.58995 0 1167400 -346.58995 -346.58995 0.074668681 -0.00073529528 -0.13431448 0.35905582 -346.58995 0 1167500 -346.58995 -346.58995 0.023738838 0.04313219 0.013995807 0.014088517 -346.58995 0 1167600 -346.58995 -346.58995 0.0087086122 -0.0019266531 0.012303706 0.015748784 -346.58995 0 1167700 -346.58995 -346.58995 0.0099496733 0.010365595 0.0033550076 0.016128417 -346.58995 0 1167800 -346.58995 -346.58995 0.00062752164 0.00065232337 -0.00018937671 0.0014196183 -346.58995 0 1167900 -346.58995 -346.58995 -4.0767542e-07 -2.3795761e-06 1.1751118e-06 -1.8562016e-08 -346.58995 0 1168000 -346.58995 -346.58995 -6.56441e-09 -4.7041638e-09 -9.6335919e-09 -5.3554742e-09 -346.58995 0 1168017 -346.58995 -346.58995 -5.9981322e-10 -7.2127238e-10 -8.5144547e-10 -2.267218e-10 -346.58995 0 Loop time of 30.2985 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.589928744 -346.589946243 -346.589946243 Force two-norm initial, final = 0.0230506 2.72908e-12 Force max component initial, final = 0.0121643 1.04553e-12 Final line search alpha, max atom move = 1 1.04553e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.24 | 28.24 | 28.24 | 0.0 | 93.21 Neigh | 0.17507 | 0.17507 | 0.17507 | 0.0 | 0.58 Comm | 0.49133 | 0.49133 | 0.49133 | 0.0 | 1.62 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 1.389 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1168017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168017 -346.61406 -346.61406 -43.866177 57.9596 4.9398506 -194.49798 -346.61406 0 1168100 -346.61427 -346.61427 0.44074842 -1.6600994 4.0429305 -1.0605858 -346.61427 0 1168200 -346.61427 -346.61427 -0.85713114 -0.86296912 -0.65714686 -1.0512774 -346.61427 0 1168300 -346.61427 -346.61427 -0.15993495 -0.10500104 -0.34736007 -0.027443732 -346.61427 0 1168400 -346.61427 -346.61427 -0.0041547711 0.033055434 -0.040464998 -0.005054749 -346.61427 0 1168478 -346.61427 -346.61427 0.00023767492 0.00028598327 0.00026450148 0.00016254002 -346.61427 0 Loop time of 15.2744 on 1 procs for 461 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.614061338 -346.614271757 -346.614271757 Force two-norm initial, final = 0.257811 5.1885e-07 Force max component initial, final = 0.238833 3.51141e-07 Final line search alpha, max atom move = 1 3.51141e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.105 | 14.105 | 14.105 | 0.0 | 92.34 Neigh | 0.22609 | 0.22609 | 0.22609 | 0.0 | 1.48 Comm | 0.29125 | 0.29125 | 0.29125 | 0.0 | 1.91 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.01 Other | | 0.6512 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1168478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168478 -346.66319 -346.66319 -89.896802 114.16323 9.3697463 -393.22339 -346.66319 0 1168500 -346.66393 -346.66393 9.2221067 9.0089758 8.3823574 10.274987 -346.66393 0 1168600 -346.664 -346.664 -6.0616669 1.5394884 -1.8101732 -17.914316 -346.664 0 1168700 -346.66401 -346.66401 1.9023146 2.237967 0.98230748 2.4866694 -346.66401 0 1168800 -346.66401 -346.66401 1.8586918 1.1567115 1.4344159 2.984948 -346.66401 0 1168900 -346.66401 -346.66401 -0.023599285 -0.43773289 0.49110027 -0.12416523 -346.66401 0 1169000 -346.66401 -346.66401 -0.047639625 -0.019387243 -0.031637912 -0.09189372 -346.66401 0 1169100 -346.66401 -346.66401 -0.011330342 -0.0069462974 -0.011914423 -0.015130304 -346.66401 0 1169200 -346.66401 -346.66401 -0.0027280993 -0.0214136 0.014101161 -0.00087185884 -346.66401 0 1169300 -346.66401 -346.66401 -3.5339212e-06 -4.3337326e-05 5.0570396e-05 -1.7834834e-05 -346.66401 0 1169400 -346.66401 -346.66401 3.1707769e-09 -5.7215363e-08 1.228599e-08 5.4441704e-08 -346.66401 0 1169473 -346.66401 -346.66401 -2.6804501e-09 -8.4737102e-09 3.5849725e-09 -3.1526126e-09 -346.66401 0 Loop time of 33.5573 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.663192328 -346.664009883 -346.664009883 Force two-norm initial, final = 0.519218 1.31141e-11 Force max component initial, final = 0.482827 1.04027e-11 Final line search alpha, max atom move = 1 1.04027e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.293 | 30.293 | 30.293 | 0.0 | 90.27 Neigh | 1.2911 | 1.2911 | 1.2911 | 0.0 | 3.85 Comm | 0.66849 | 0.66849 | 0.66849 | 0.0 | 1.99 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.07 Other | | 1.282 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 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 : 1169473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169473 -346.73702 -346.73702 -131.6938 168.45738 19.120581 -582.65936 -346.73702 0 1169500 -346.7387 -346.7387 12.349884 1.7837448 9.4822682 25.78364 -346.7387 0 1169600 -346.73882 -346.73882 1.1345367 -0.19363998 1.1448917 2.4523584 -346.73882 0 1169700 -346.73883 -346.73883 0.88436042 1.2635019 1.3735213 0.016058002 -346.73883 0 1169800 -346.73883 -346.73883 0.13312917 0.047088664 0.16365659 0.18864226 -346.73883 0 1169900 -346.73883 -346.73883 0.076014688 0.038381138 0.10167336 0.087989563 -346.73883 0 1170000 -346.73883 -346.73883 -0.0069608341 0.0020558767 -0.0024087124 -0.020529666 -346.73883 0 1170012 -346.73883 -346.73883 -4.7526347e-05 -0.0039224381 -1.7395407e-05 0.0037972544 -346.73883 0 Loop time of 18.4739 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.73702168 -346.738827218 -346.738827218 Force two-norm initial, final = 0.769142 8.71648e-06 Force max component initial, final = 0.715338 4.81435e-06 Final line search alpha, max atom move = 1 4.81435e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.249 | 16.249 | 16.249 | 0.0 | 87.96 Neigh | 0.91184 | 0.91184 | 0.91184 | 0.0 | 4.94 Comm | 0.44676 | 0.44676 | 0.44676 | 0.0 | 2.42 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.01 Other | | 0.8647 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51864 ave 51864 max 51864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51864 Ave neighs/atom = 447.103 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170012 -346.83498 -346.83498 -173.50892 214.00063 26.93279 -761.46018 -346.83498 0 1170100 -346.83809 -346.83809 -2.922831 -8.9876247 4.4072936 -4.188162 -346.83809 0 1170200 -346.83811 -346.83811 1.8380486 0.10548091 2.1018254 3.3068393 -346.83811 0 1170300 -346.83811 -346.83811 -0.9663645 -1.7624718 -1.3571155 0.22049386 -346.83811 0 1170400 -346.83811 -346.83811 -0.33118498 0.66556901 -0.023173262 -1.6359507 -346.83811 0 1170500 -346.83811 -346.83811 -0.003063371 -0.11057057 0.0069458501 0.094434603 -346.83811 0 1170600 -346.83811 -346.83811 -0.0029387225 -0.0048176877 0.00023272357 -0.0042312034 -346.83811 0 1170700 -346.83811 -346.83811 -0.0087030818 -0.009041025 -0.0022784393 -0.014789781 -346.83811 0 1170800 -346.83811 -346.83811 1.052461e-08 -3.1145334e-07 3.1436989e-07 2.8657276e-08 -346.83811 0 1170846 -346.83811 -346.83811 1.0040692e-07 1.2368901e-07 9.3864305e-08 8.3667449e-08 -346.83811 0 Loop time of 27.5159 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 = -346.834982139 -346.838111426 -346.838111426 Force two-norm initial, final = 1.00324 2.57114e-10 Force max component initial, final = 0.934679 1.51773e-10 Final line search alpha, max atom move = 1 1.51773e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.39 | 25.39 | 25.39 | 0.0 | 92.27 Neigh | 0.48453 | 0.48453 | 0.48453 | 0.0 | 1.76 Comm | 0.53636 | 0.53636 | 0.53636 | 0.0 | 1.95 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.022308 | 0.022308 | 0.022308 | 0.0 | 0.08 Other | | 1.083 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1170846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170846 -346.95608 -346.95608 -210.40459 252.68355 40.136467 -924.03377 -346.95608 0 1170900 -346.96066 -346.96066 1.4513022 23.350619 -16.741697 -2.2550156 -346.96066 0 1171000 -346.96078 -346.96078 -2.0043336 0.3051221 -4.6365998 -1.681523 -346.96078 0 1171100 -346.96078 -346.96078 -0.26504386 0.066384301 0.0070400543 -0.86855595 -346.96078 0 1171200 -346.96078 -346.96078 0.090617733 -0.039971022 -0.037185775 0.34900999 -346.96078 0 1171300 -346.96078 -346.96078 0.017355459 -0.035346707 0.054940874 0.03247221 -346.96078 0 1171369 -346.96078 -346.96078 -0.03588842 -0.042595577 -0.022857155 -0.042212528 -346.96078 0 Loop time of 17.806 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 = -346.956081245 -346.960779999 -346.960779999 Force two-norm initial, final = 1.21571 8.26382e-05 Force max component initial, final = 1.13396 5.225e-05 Final line search alpha, max atom move = 1 5.225e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.839 | 15.839 | 15.839 | 0.0 | 88.95 Neigh | 0.72022 | 0.72022 | 0.72022 | 0.0 | 4.04 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 1.97 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.0011992 | 0.0011992 | 0.0011992 | 0.0 | 0.01 Other | | 0.8949 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171369 -347.09862 -347.09862 -244.01267 278.28502 54.765112 -1065.0881 -347.09862 0 1171400 -347.10462 -347.10462 3.7511852 -7.1595946 17.151184 1.2619666 -347.10462 0 1171500 -347.105 -347.105 -5.752502 -21.120725 21.048987 -17.185769 -347.105 0 1171600 -347.10502 -347.10502 -2.0321751 1.8847901 -5.9404612 -2.0408541 -347.10502 0 1171700 -347.10502 -347.10502 -1.048667 -0.33447165 -3.0014608 0.18993137 -347.10502 0 1171800 -347.10502 -347.10502 0.27028888 0.25810591 0.31990971 0.23285102 -347.10502 0 1171900 -347.10502 -347.10502 -0.36245728 -0.035034974 -0.57785495 -0.47448191 -347.10502 0 1172000 -347.10502 -347.10502 -0.0026576032 -0.045879558 0.0065917118 0.031315036 -347.10502 0 1172100 -347.10502 -347.10502 0.00022232103 0.0071941982 -0.0060774944 -0.00044974067 -347.10502 0 1172200 -347.10502 -347.10502 -0.00090829854 0.021456901 -0.017112915 -0.0070688819 -347.10502 0 1172300 -347.10502 -347.10502 0.0099493419 0.014374385 0.00089471112 0.014578929 -347.10502 0 1172331 -347.10502 -347.10502 0.006623285 0.0090610124 0.0047872245 0.0060216182 -347.10502 0 Loop time of 31.9301 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.098624608 -347.105017658 -347.105017658 Force two-norm initial, final = 1.39814 1.64844e-05 Force max component initial, final = 1.30667 1.11107e-05 Final line search alpha, max atom move = 1 1.11107e-05 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.357 | 29.357 | 29.357 | 0.0 | 91.94 Neigh | 0.77156 | 0.77156 | 0.77156 | 0.0 | 2.42 Comm | 0.55914 | 0.55914 | 0.55914 | 0.0 | 1.75 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0021152 | 0.0021152 | 0.0021152 | 0.0 | 0.01 Other | | 1.24 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 91 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 : 1172331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172331 -347.25994 -347.25994 -271.6839 289.16622 74.986437 -1179.2044 -347.25994 0 1172400 -347.26777 -347.26777 6.9874625 -8.3419332 33.594422 -4.2901008 -347.26777 0 1172500 -347.26796 -347.26796 -1.0874673 -0.51599847 0.12724353 -2.8736469 -347.26796 0 1172600 -347.26797 -347.26797 -0.10646405 -1.4512532 1.4049553 -0.2730943 -347.26797 0 1172700 -347.26797 -347.26797 -4.0134691 -3.2876431 -6.4670798 -2.2856844 -347.26797 0 1172800 -347.26797 -347.26797 0.063935318 0.10685389 -0.045885898 0.13083796 -347.26797 0 1172900 -347.26797 -347.26797 -0.024622925 -0.048970808 -0.038593735 0.013695768 -347.26797 0 1173000 -347.26797 -347.26797 -0.0035390846 -0.011424097 -0.014295815 0.015102658 -347.26797 0 1173100 -347.26797 -347.26797 0.0021684547 0.0022951669 0.0069670171 -0.00275682 -347.26797 0 1173200 -347.26797 -347.26797 8.8888829e-06 -1.2080299e-05 -5.485984e-05 9.3606788e-05 -347.26797 0 1173214 -347.26797 -347.26797 2.3100927e-05 2.7667716e-05 3.1633645e-05 1.0001419e-05 -347.26797 0 Loop time of 29.9719 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 = -347.259938804 -347.267971829 -347.267971829 Force two-norm initial, final = 1.5438 7.79989e-08 Force max component initial, final = 1.44618 3.87841e-08 Final line search alpha, max atom move = 1 3.87841e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.93 | 26.93 | 26.93 | 0.0 | 89.85 Neigh | 1.3733 | 1.3733 | 1.3733 | 0.0 | 4.58 Comm | 0.54531 | 0.54531 | 0.54531 | 0.0 | 1.82 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.018343 | 0.018343 | 0.018343 | 0.0 | 0.06 Other | | 1.105 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 1173214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173214 -347.43599 -347.43599 -291.86993 281.53809 100.43743 -1257.5853 -347.43599 0 1173300 -347.44515 -347.44515 -32.667272 -19.745125 -62.105295 -16.151396 -347.44515 0 1173400 -347.44537 -347.44537 5.8072478 6.93544 7.0025726 3.4837309 -347.44537 0 1173500 -347.44537 -347.44537 -0.91928532 -0.2706796 -1.5205045 -0.96667188 -347.44537 0 1173600 -347.44537 -347.44537 1.6243426 2.4039256 0.80052731 1.6685749 -347.44537 0 1173700 -347.44537 -347.44537 -0.15607221 -0.099923886 -0.4727332 0.10444047 -347.44537 0 1173800 -347.44537 -347.44537 -0.10786795 -0.19976667 -0.10819184 -0.015645344 -347.44537 0 1173900 -347.44537 -347.44537 -0.00066273882 0.0053826873 0.0039859981 -0.011356902 -347.44537 0 1174000 -347.44537 -347.44537 2.3130902e-05 4.880623e-05 4.2630922e-05 -2.2044447e-05 -347.44537 0 1174100 -347.44537 -347.44537 3.65826e-09 4.1465377e-10 -1.1326543e-08 2.1886669e-08 -347.44537 0 1174178 -347.44537 -347.44537 -8.7957471e-09 2.8963616e-09 -1.611581e-08 -1.3167793e-08 -347.44537 0 Loop time of 32.1721 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.435993883 -347.445374698 -347.445374698 Force two-norm initial, final = 1.64141 3.59043e-11 Force max component initial, final = 1.54174 1.97508e-11 Final line search alpha, max atom move = 1 1.97508e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.506 | 29.506 | 29.506 | 0.0 | 91.71 Neigh | 0.86637 | 0.86637 | 0.86637 | 0.0 | 2.69 Comm | 0.48651 | 0.48651 | 0.48651 | 0.0 | 1.51 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0024161 | 0.0024161 | 0.0024161 | 0.0 | 0.01 Other | | 1.31 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1174178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174178 -347.62102 -347.62102 -301.4429 251.50647 132.9708 -1288.806 -347.62102 0 1174200 -347.62963 -347.62963 138.31724 178.16968 190.19383 46.588202 -347.62963 0 1174300 -347.63096 -347.63096 -6.2238321 28.14771 -20.711859 -26.107347 -347.63096 0 1174400 -347.63118 -347.63118 0.34455684 2.208341 -5.9070184 4.732348 -347.63118 0 1174500 -347.63118 -347.63118 -0.82334372 0.44211255 -0.19858709 -2.7135566 -347.63118 0 1174600 -347.63118 -347.63118 -0.50694663 -1.0548308 -0.58101027 0.11500115 -347.63118 0 1174700 -347.63118 -347.63118 -0.16382262 -0.050419499 -0.23263317 -0.2084152 -347.63118 0 1174800 -347.63118 -347.63118 0.026368544 -0.038291298 0.10371449 0.013682439 -347.63118 0 1174900 -347.63118 -347.63118 0.0061375018 0.0079443947 0.004778259 0.0056898517 -347.63118 0 1175000 -347.63118 -347.63118 0.00054095162 0.0018021358 0.0074087904 -0.0075880713 -347.63118 0 1175100 -347.63118 -347.63118 0.001956903 0.0016791043 0.0011873463 0.0030042583 -347.63118 0 1175200 -347.63118 -347.63118 -0.0014207466 -0.0037363035 -0.0032444725 0.0027185363 -347.63118 0 1175300 -347.63118 -347.63118 5.4188019e-08 1.9830638e-06 2.6478631e-06 -4.4683628e-06 -347.63118 0 1175389 -347.63118 -347.63118 1.7456315e-09 -1.4229193e-08 3.2359132e-08 -1.2893044e-08 -347.63118 0 Loop time of 40.9989 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.621018183 -347.631182287 -347.631182287 Force two-norm initial, final = 1.67722 5.7323e-11 Force max component initial, final = 1.57941 3.96417e-11 Final line search alpha, max atom move = 1 3.96417e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.082 | 37.082 | 37.082 | 0.0 | 90.45 Neigh | 1.5037 | 1.5037 | 1.5037 | 0.0 | 3.67 Comm | 0.72902 | 0.72902 | 0.72902 | 0.0 | 1.78 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.023359 | 0.023359 | 0.023359 | 0.0 | 0.06 Other | | 1.661 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 180 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 : 1175389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175389 -347.80724 -347.80724 -298.95348 195.34591 174.24785 -1266.4542 -347.80724 0 1175400 -347.81454 -347.81454 270.00252 278.75065 27.465852 503.79106 -347.81454 0 1175500 -347.81727 -347.81727 27.817638 -14.497423 72.604687 25.34565 -347.81727 0 1175600 -347.81732 -347.81732 -2.3769343 -2.9572257 2.6707826 -6.8443599 -347.81732 0 1175700 -347.81732 -347.81732 1.2460798 0.51860825 3.1151387 0.10449241 -347.81732 0 1175800 -347.81732 -347.81732 0.25909948 0.24963472 0.14321033 0.38445339 -347.81732 0 1175900 -347.81732 -347.81732 0.093992491 0.16107986 0.13416468 -0.013267069 -347.81732 0 1176000 -347.81732 -347.81732 0.14652582 0.12460155 0.10434242 0.21063349 -347.81732 0 1176097 -347.81732 -347.81732 -0.0050410868 0.0076755875 0.0015779155 -0.024376763 -347.81732 0 Loop time of 24.5466 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.807237368 -347.817321959 -347.817321959 Force two-norm initial, final = 1.64457 5.39928e-05 Force max component initial, final = 1.55142 2.98679e-05 Final line search alpha, max atom move = 1 2.98679e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.752 | 21.752 | 21.752 | 0.0 | 88.61 Neigh | 1.3747 | 1.3747 | 1.3747 | 0.0 | 5.60 Comm | 0.45112 | 0.45112 | 0.45112 | 0.0 | 1.84 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.17 Other | | 0.926 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 149 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 : 1176097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176097 -347.98483 -347.98483 -281.52008 113.65618 223.70911 -1181.9255 -347.98483 0 1176100 -347.9884 -347.9884 -5.5460259 -401.6272 -1067.248 1452.2371 -347.9884 0 1176200 -347.99366 -347.99366 -10.644553 -14.28278 8.7966459 -26.447524 -347.99366 0 1176300 -347.99384 -347.99384 -2.4110793 -7.9648436 -1.7901368 2.5217424 -347.99384 0 1176400 -347.99384 -347.99384 1.5593323 0.41736634 2.3459287 1.9147018 -347.99384 0 1176500 -347.99385 -347.99385 0.13490602 0.1742157 0.24383924 -0.013336877 -347.99385 0 1176600 -347.99385 -347.99385 -0.20553868 -0.34811396 -0.29160673 0.023104641 -347.99385 0 1176700 -347.99385 -347.99385 0.03691648 0.06337328 -0.10557882 0.15295498 -347.99385 0 1176800 -347.99385 -347.99385 0.041149845 -0.33385157 -0.36098752 0.81828862 -347.99385 0 1176900 -347.99385 -347.99385 0.11146069 -0.1388503 -0.16493577 0.63816814 -347.99385 0 1177000 -347.99385 -347.99385 -0.05264766 -0.24810416 -0.0090141861 0.099175369 -347.99385 0 1177100 -347.99385 -347.99385 -0.14923382 -0.2955661 0.0071228032 -0.15925818 -347.99385 0 1177200 -347.99385 -347.99385 0.12114166 0.091058123 0.093016402 0.17935045 -347.99385 0 1177300 -347.99385 -347.99385 0.0084819915 0.030037502 0.041755703 -0.04634723 -347.99385 0 1177400 -347.99385 -347.99385 -0.032484577 -0.012966502 -0.015677632 -0.068809596 -347.99385 0 1177500 -347.99385 -347.99385 -0.013713804 -0.00087380336 0.0021023871 -0.042369996 -347.99385 0 1177600 -347.99385 -347.99385 0.0133024 0.015254396 0.01556282 0.0090899843 -347.99385 0 1177700 -347.99385 -347.99385 -0.0022597877 -0.0047490521 -0.001179121 -0.00085118992 -347.99385 0 1177800 -347.99385 -347.99385 -5.673588e-05 9.6410005e-05 0.00011790304 -0.00038452068 -347.99385 0 1177900 -347.99385 -347.99385 4.1124325e-08 3.1572033e-06 1.9034891e-06 -4.9373194e-06 -347.99385 0 1178000 -347.99385 -347.99385 8.2800126e-09 -3.7860515e-08 8.1434077e-09 5.4557145e-08 -347.99385 0 1178100 -347.99385 -347.99385 6.3803193e-09 -1.3646648e-09 2.2018609e-08 -1.5129859e-09 -347.99385 0 1178161 -347.99385 -347.99385 1.3136722e-09 -5.4522037e-10 6.3694258e-09 -1.8831888e-09 -347.99385 0 Loop time of 68.5146 on 1 procs for 2064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.984829281 -347.993845295 -347.993845295 Force two-norm initial, final = 1.53718 9.81084e-12 Force max component initial, final = 1.44734 7.7967e-12 Final line search alpha, max atom move = 1 7.7967e-12 Iterations, force evaluations = 2064 4128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.708 | 62.708 | 62.708 | 0.0 | 91.53 Neigh | 1.8346 | 1.8346 | 1.8346 | 0.0 | 2.68 Comm | 1.2284 | 1.2284 | 1.2284 | 0.0 | 1.79 Output | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.00 Modify | 0.0050442 | 0.0050442 | 0.0050442 | 0.0 | 0.01 Other | | 2.737 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 176 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 : 1178161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178161 -348.14271 -348.14271 -246.59881 8.7077873 278.35674 -1026.8609 -348.14271 0 1178200 -348.14923 -348.14923 -102.61694 -139.46122 -1.8105145 -166.57909 -348.14923 0 1178300 -348.14971 -348.14971 1.132689 -5.5817313 12.764972 -3.785174 -348.14971 0 1178400 -348.14971 -348.14971 1.7097071 0.6634814 1.271548 3.194092 -348.14971 0 1178500 -348.14971 -348.14971 0.90666325 1.5869151 0.043862423 1.0892123 -348.14971 0 1178600 -348.14971 -348.14971 -0.48327769 -0.75060689 -0.96391125 0.26468509 -348.14971 0 1178700 -348.14971 -348.14971 0.29902104 0.30493225 0.3520236 0.24010728 -348.14971 0 1178800 -348.14971 -348.14971 -0.14467182 -0.11062106 -0.11263294 -0.21076148 -348.14971 0 1178900 -348.14971 -348.14971 -0.01620705 -0.01857975 -0.027864932 -0.0021764691 -348.14971 0 1179000 -348.14971 -348.14971 0.028633327 0.058994789 0.064780961 -0.03787577 -348.14971 0 1179065 -348.14971 -348.14971 -0.0016266635 -0.00057497273 -0.0025781072 -0.0017269107 -348.14971 0 Loop time of 30.265 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.142707033 -348.149712947 -348.149712947 Force two-norm initial, final = 1.35335 5.22711e-06 Force max component initial, final = 1.25704 3.15471e-06 Final line search alpha, max atom move = 1 3.15471e-06 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.42 | 27.42 | 27.42 | 0.0 | 90.60 Neigh | 0.9334 | 0.9334 | 0.9334 | 0.0 | 3.08 Comm | 0.4301 | 0.4301 | 0.4301 | 0.0 | 1.42 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.06 Other | | 1.462 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1179065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179065 -348.26994 -348.26994 -197.49379 -113.31665 335.16317 -814.3279 -348.26994 0 1179100 -348.27398 -348.27398 -22.210048 30.613648 -144.59877 47.354978 -348.27398 0 1179200 -348.27443 -348.27443 -12.182946 47.230529 -70.186104 -13.593261 -348.27443 0 1179300 -348.27446 -348.27446 0.57664001 0.5818734 -0.6695182 1.8175648 -348.27446 0 1179400 -348.27446 -348.27446 1.1196536 -1.2332516 2.7041718 1.8880406 -348.27446 0 1179500 -348.27446 -348.27446 -0.18664231 -0.34379333 -0.098743745 -0.11738987 -348.27446 0 1179600 -348.27446 -348.27446 -0.0010317581 -0.079988268 0.14794138 -0.071048384 -348.27446 0 1179700 -348.27446 -348.27446 0.024599807 0.024747235 0.02478081 0.024271376 -348.27446 0 1179800 -348.27446 -348.27446 0.0016622457 -0.0011601927 -0.0022793413 0.0084262711 -348.27446 0 1179827 -348.27446 -348.27446 -0.0013267096 -0.0039166113 0.00074865191 -0.0008121695 -348.27446 0 Loop time of 26.11 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.269936243 -348.274462377 -348.274462377 Force two-norm initial, final = 1.12601 7.7165e-06 Force max component initial, final = 0.996593 4.79231e-06 Final line search alpha, max atom move = 1 4.79231e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.274 | 23.274 | 23.274 | 0.0 | 89.14 Neigh | 1.1829 | 1.1829 | 1.1829 | 0.0 | 4.53 Comm | 0.47494 | 0.47494 | 0.47494 | 0.0 | 1.82 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.022247 | 0.022247 | 0.022247 | 0.0 | 0.09 Other | | 1.155 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179827 -348.35817 -348.35817 -134.57958 -237.27971 388.79151 -555.25055 -348.35817 0 1179900 -348.36032 -348.36032 5.2676788 89.071697 -47.377618 -25.891042 -348.36032 0 1180000 -348.36039 -348.36039 -3.4179985 -6.4892255 -7.5768972 3.8121272 -348.36039 0 1180100 -348.3604 -348.3604 0.10679352 0.031836802 -0.20076909 0.48931284 -348.3604 0 1180200 -348.3604 -348.3604 -0.023864928 0.0037691121 0.039750616 -0.11511451 -348.3604 0 1180300 -348.3604 -348.3604 0.010249691 -0.0039971102 0.0045516734 0.03019451 -348.3604 0 1180301 -348.3604 -348.3604 -0.0080580116 0.063120104 -0.056348159 -0.03094598 -348.3604 0 Loop time of 16.3957 on 1 procs for 474 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.358166746 -348.360397243 -348.360397243 Force two-norm initial, final = 0.902392 0.00012037 Force max component initial, final = 0.679384 7.72312e-05 Final line search alpha, max atom move = 1 7.72312e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.608 | 14.608 | 14.608 | 0.0 | 89.09 Neigh | 0.84313 | 0.84313 | 0.84313 | 0.0 | 5.14 Comm | 0.27923 | 0.27923 | 0.27923 | 0.0 | 1.70 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.001322 | 0.001322 | 0.001322 | 0.0 | 0.01 Other | | 0.6641 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180301 -348.40387 -348.40387 -71.485096 -352.41429 427.04269 -289.08369 -348.40387 0 1180400 -348.40461 -348.40461 7.7802153 8.4865532 -8.1925221 23.046615 -348.40461 0 1180500 -348.40461 -348.40461 0.71949437 0.59070805 2.1722889 -0.60451388 -348.40461 0 1180600 -348.40461 -348.40461 0.0102074 -0.022520345 -0.34784623 0.40098878 -348.40461 0 1180700 -348.40461 -348.40461 -0.011164551 0.0025010627 0.0041711144 -0.040165831 -348.40461 0 1180800 -348.40461 -348.40461 0.0012780636 -0.0055072993 -0.0012806884 0.010622179 -348.40461 0 1180900 -348.40461 -348.40461 -0.0012036121 -0.00087116228 -0.00040725997 -0.0023324139 -348.40461 0 1181000 -348.40461 -348.40461 9.787221e-06 1.3412829e-05 7.7545969e-06 8.1942372e-06 -348.40461 0 1181035 -348.40461 -348.40461 -3.3038518e-07 -1.2115453e-06 -1.5370508e-06 1.7574405e-06 -348.40461 0 Loop time of 24.7733 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.403874934 -348.40460964 -348.40460964 Force two-norm initial, final = 0.771845 3.34308e-09 Force max component initial, final = 0.522441 2.15019e-09 Final line search alpha, max atom move = 1 2.15019e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.462 | 22.462 | 22.462 | 0.0 | 90.67 Neigh | 0.88336 | 0.88336 | 0.88336 | 0.0 | 3.57 Comm | 0.35861 | 0.35861 | 0.35861 | 0.0 | 1.45 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.09 Other | | 1.046 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 95 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181035 -348.40946 -348.40946 -9.4126905 -446.6033 450.89561 -32.530374 -348.40946 0 1181100 -348.40968 -348.40968 6.1645786 3.9389149 4.5288165 10.026004 -348.40968 0 1181200 -348.40968 -348.40968 -0.18981848 -0.49650421 -1.7909784 1.7180272 -348.40968 0 1181300 -348.40968 -348.40968 -1.7610516 -1.6431817 -1.1377952 -2.5021777 -348.40968 0 1181400 -348.40968 -348.40968 1.5142836 1.1067076 0.95029127 2.4858519 -348.40968 0 1181500 -348.40968 -348.40968 0.31655257 0.54645374 0.32958389 0.073620097 -348.40968 0 1181600 -348.40968 -348.40968 0.024927395 -0.00055909312 0.0730225 0.0023187774 -348.40968 0 1181700 -348.40968 -348.40968 -0.0065289773 -0.012786951 -0.0065641567 -0.00023582394 -348.40968 0 1181800 -348.40968 -348.40968 -1.4690563e-05 -5.7184545e-05 -5.8699895e-05 7.1812751e-05 -348.40968 0 1181896 -348.40968 -348.40968 -1.5737953e-06 -1.5411478e-06 -1.0653075e-06 -2.1149307e-06 -348.40968 0 Loop time of 28.6703 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.409461927 -348.409681559 -348.409681559 Force two-norm initial, final = 0.777853 3.50096e-09 Force max component initial, final = 0.551583 2.58722e-09 Final line search alpha, max atom move = 1 2.58722e-09 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.214 | 26.214 | 26.214 | 0.0 | 91.43 Neigh | 0.75349 | 0.75349 | 0.75349 | 0.0 | 2.63 Comm | 0.44879 | 0.44879 | 0.44879 | 0.0 | 1.57 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.00231 | 0.00231 | 0.00231 | 0.0 | 0.01 Other | | 1.251 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1181896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181896 -348.38246 -348.38246 45.534387 -498.49073 453.01415 182.07974 -348.38246 0 1181900 -348.38274 -348.38274 -10.403972 -208.38174 182.19759 -5.0277569 -348.38274 0 1182000 -348.38289 -348.38289 -4.3500351 -0.99595507 -5.1899684 -6.8641817 -348.38289 0 1182100 -348.3829 -348.3829 1.0481406 1.2689528 0.78823477 1.0872342 -348.3829 0 1182200 -348.3829 -348.3829 -0.15821671 -0.40134804 0.54215242 -0.6154545 -348.3829 0 1182300 -348.3829 -348.3829 -0.037972831 -0.10815413 -0.071491916 0.065727555 -348.3829 0 1182388 -348.3829 -348.3829 0.02241843 0.055662752 0.02417239 -0.012579852 -348.3829 0 Loop time of 16.8048 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.382463939 -348.382897242 -348.382897242 Force two-norm initial, final = 0.856322 7.89293e-05 Force max component initial, final = 0.6098 6.812e-05 Final line search alpha, max atom move = 1 6.812e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 90.68 Neigh | 0.68611 | 0.68611 | 0.68611 | 0.0 | 4.08 Comm | 0.30086 | 0.30086 | 0.30086 | 0.0 | 1.79 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0012541 | 0.0012541 | 0.0012541 | 0.0 | 0.01 Other | | 0.5769 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182388 -348.3333 -348.3333 78.393521 -517.43177 431.8911 320.72123 -348.3333 0 1182400 -348.33404 -348.33404 -10.310909 -54.20986 7.0932393 16.183894 -348.33404 0 1182500 -348.33418 -348.33418 0.47431244 0.41098981 0.46276602 0.54918148 -348.33418 0 1182600 -348.33418 -348.33418 0.47235358 0.47739034 0.66790866 0.27176174 -348.33418 0 1182700 -348.33418 -348.33418 -0.029151152 0.010003412 -0.033881954 -0.063574915 -348.33418 0 1182729 -348.33418 -348.33418 0.013709202 0.013061188 -0.031234583 0.059301001 -348.33418 0 Loop time of 11.4237 on 1 procs for 341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.333296778 -348.334183557 -348.334183557 Force two-norm initial, final = 0.921001 8.86637e-05 Force max component initial, final = 0.632998 7.25401e-05 Final line search alpha, max atom move = 1 7.25401e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 91.84 Neigh | 0.24587 | 0.24587 | 0.24587 | 0.0 | 2.15 Comm | 0.14648 | 0.14648 | 0.14648 | 0.0 | 1.28 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.5394 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1182729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182729 -348.27282 -348.27282 102.46201 -490.29457 391.0599 406.6207 -348.27282 0 1182800 -348.27401 -348.27401 3.645165 5.3451677 13.932654 -8.3423271 -348.27401 0 1182900 -348.27403 -348.27403 -2.9767608 -10.55231 -5.4868246 7.1088522 -348.27403 0 1183000 -348.27403 -348.27403 0.65923393 0.34869883 1.9069626 -0.27795969 -348.27403 0 1183100 -348.27404 -348.27404 0.20405444 0.53617552 0.49345483 -0.41746703 -348.27404 0 1183200 -348.27404 -348.27404 -0.038167551 -0.19369726 -0.011629526 0.090824129 -348.27404 0 1183300 -348.27404 -348.27404 -0.016833793 -0.018387916 -0.03066452 -0.0014489421 -348.27404 0 1183400 -348.27404 -348.27404 -0.00022171506 -0.00024053511 -0.00044695934 2.2349281e-05 -348.27404 0 1183487 -348.27404 -348.27404 1.1197381e-06 3.3296729e-05 -1.9873892e-05 -1.0063623e-05 -348.27404 0 Loop time of 25.993 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.272822059 -348.27403528 -348.27403528 Force two-norm initial, final = 0.926377 5.29535e-08 Force max component initial, final = 0.599846 4.07545e-08 Final line search alpha, max atom move = 1 4.07545e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.137 | 23.137 | 23.137 | 0.0 | 89.01 Neigh | 1.3417 | 1.3417 | 1.3417 | 0.0 | 5.16 Comm | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.65 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 1.083 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 Neighbor list builds = 136 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 : 1183487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183487 -348.2108 -348.2108 104.77056 -436.58173 332.24539 418.64803 -348.2108 0 1183500 -348.2118 -348.2118 -70.638203 -146.80058 -17.46764 -47.64639 -348.2118 0 1183600 -348.21202 -348.21202 -2.6393276 -0.65523249 -4.1119783 -3.1507721 -348.21202 0 1183700 -348.21203 -348.21203 -1.0732893 -0.78349874 -0.9971959 -1.4391731 -348.21203 0 1183800 -348.21203 -348.21203 -0.2990323 -0.40947094 1.005376 -1.4930019 -348.21203 0 1183900 -348.21203 -348.21203 -0.12594946 -0.0087124546 -0.12700839 -0.24212753 -348.21203 0 1184000 -348.21203 -348.21203 0.013162381 0.031283628 0.011510134 -0.0033066198 -348.21203 0 1184100 -348.21203 -348.21203 -0.0026886793 -0.0027732112 -0.00362551 -0.0016673169 -348.21203 0 1184200 -348.21203 -348.21203 -7.9125227e-07 -8.305628e-05 -6.6950546e-05 0.00014763307 -348.21203 0 1184300 -348.21203 -348.21203 -6.0063208e-07 -4.0304129e-07 -3.7595135e-07 -1.0229036e-06 -348.21203 0 1184361 -348.21203 -348.21203 -1.0156741e-08 -8.7029057e-09 -1.8497091e-08 -3.2702255e-09 -348.21203 0 Loop time of 28.8477 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.210800663 -348.212025478 -348.212025478 Force two-norm initial, final = 0.858082 3.37136e-11 Force max component initial, final = 0.534185 2.26302e-11 Final line search alpha, max atom move = 1 2.26302e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.514 | 26.514 | 26.514 | 0.0 | 91.91 Neigh | 0.69505 | 0.69505 | 0.69505 | 0.0 | 2.41 Comm | 0.45965 | 0.45965 | 0.45965 | 0.0 | 1.59 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.042838 | 0.042838 | 0.042838 | 0.0 | 0.15 Other | | 1.136 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184361 -348.15505 -348.15505 94.768153 -359.82956 266.47898 377.65503 -348.15505 0 1184400 -348.15597 -348.15597 22.608915 10.16997 18.850959 38.805816 -348.15597 0 1184500 -348.15602 -348.15602 -0.91692277 -0.46147971 -0.19099988 -2.0982887 -348.15602 0 1184600 -348.15602 -348.15602 -0.38988596 -0.80343997 0.063547771 -0.42976569 -348.15602 0 1184700 -348.15602 -348.15602 0.00085599253 0.11913052 -0.10065199 -0.01591055 -348.15602 0 1184800 -348.15602 -348.15602 0.023869079 0.026886668 0.017721269 0.0269993 -348.15602 0 1184900 -348.15602 -348.15602 0.006852873 0.011874596 0.03872033 -0.030036307 -348.15602 0 1185000 -348.15602 -348.15602 -0.00025989648 -0.00019415764 -0.00025350335 -0.00033202845 -348.15602 0 1185100 -348.15602 -348.15602 6.1271393e-09 -3.0896273e-08 6.3380177e-09 4.2939674e-08 -348.15602 0 1185200 -348.15602 -348.15602 -8.2933187e-10 -5.5221178e-10 -2.5612175e-09 6.254337e-10 -348.15602 0 1185206 -348.15602 -348.15602 -3.022955e-09 -9.9723883e-09 5.5505345e-09 -4.6470111e-09 -348.15602 0 Loop time of 27.9265 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.155046146 -348.156022209 -348.156022209 Force two-norm initial, final = 0.729916 1.51815e-11 Force max component initial, final = 0.462133 1.22071e-11 Final line search alpha, max atom move = 1 1.22071e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.981 | 25.981 | 25.981 | 0.0 | 93.03 Neigh | 0.47667 | 0.47667 | 0.47667 | 0.0 | 1.71 Comm | 0.42489 | 0.42489 | 0.42489 | 0.0 | 1.52 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0018947 | 0.0018947 | 0.0018947 | 0.0 | 0.01 Other | | 1.041 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 1185206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185206 -348.1113 -348.1113 74.261702 -267.08726 193.73769 296.13468 -348.1113 0 1185300 -348.1119 -348.1119 1.8747583 0.94084058 5.2397945 -0.55636026 -348.1119 0 1185400 -348.1119 -348.1119 -0.35568943 -0.89409271 0.79334499 -0.96632058 -348.1119 0 1185500 -348.1119 -348.1119 0.54740191 1.576293 0.71818324 -0.65227057 -348.1119 0 1185600 -348.1119 -348.1119 -0.041212169 0.01129588 -0.051418757 -0.083513631 -348.1119 0 1185700 -348.1119 -348.1119 -0.022388598 -0.034163951 -0.073293975 0.040292132 -348.1119 0 1185800 -348.1119 -348.1119 -0.017434278 -0.013937191 -0.018417116 -0.019948528 -348.1119 0 1185900 -348.1119 -348.1119 -0.00021224267 -0.00020819502 -0.00028205307 -0.00014647992 -348.1119 0 1186000 -348.1119 -348.1119 -1.5990933e-08 2.2828269e-08 -3.8960322e-09 -6.6905037e-08 -348.1119 0 1186100 -348.1119 -348.1119 -8.4788088e-08 -7.4377742e-08 -1.2288097e-07 -5.7105556e-08 -348.1119 0 1186150 -348.1119 -348.1119 -8.6553473e-09 -1.2414998e-08 3.2223044e-09 -1.6773349e-08 -348.1119 0 Loop time of 30.985 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.111296968 -348.111902334 -348.111902334 Force two-norm initial, final = 0.55336 3.13054e-11 Force max component initial, final = 0.362413 2.05259e-11 Final line search alpha, max atom move = 1 2.05259e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.509 | 28.509 | 28.509 | 0.0 | 92.01 Neigh | 0.46608 | 0.46608 | 0.46608 | 0.0 | 1.50 Comm | 0.54885 | 0.54885 | 0.54885 | 0.0 | 1.77 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.038714 | 0.038714 | 0.038714 | 0.0 | 0.12 Other | | 1.422 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52083 ave 52083 max 52083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52083 Ave neighs/atom = 448.991 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 : 1186150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186150 -348.08339 -348.08339 48.359475 -165.18341 118.42966 191.83218 -348.08339 0 1186200 -348.08364 -348.08364 3.004983 10.114374 -13.004165 11.90474 -348.08364 0 1186300 -348.08364 -348.08364 -1.1328518 -0.26645976 -0.57803883 -2.5540568 -348.08364 0 1186400 -348.08364 -348.08364 -0.45805208 0.51837281 -0.37629553 -1.5162335 -348.08364 0 1186500 -348.08364 -348.08364 0.61410426 0.31482976 0.65398523 0.87349778 -348.08364 0 1186600 -348.08364 -348.08364 -0.022398828 -0.040530749 -0.1583303 0.13166457 -348.08364 0 1186700 -348.08364 -348.08364 0.020804639 0.051705713 0.079286941 -0.068578736 -348.08364 0 1186800 -348.08364 -348.08364 0.18513879 0.32507807 0.20023776 0.030100539 -348.08364 0 1186900 -348.08364 -348.08364 0.034142061 0.00098664892 0.024422157 0.077017378 -348.08364 0 1187000 -348.08364 -348.08364 -0.0042871981 -0.0054885382 -0.0047324304 -0.0026406259 -348.08364 0 1187100 -348.08364 -348.08364 -0.0019223682 0.00037560427 0.0034522849 -0.0095949937 -348.08364 0 1187200 -348.08364 -348.08364 0.00042567045 0.00041136972 0.0003770374 0.00048860423 -348.08364 0 1187300 -348.08364 -348.08364 -3.6336979e-08 -2.7820508e-07 2.5247196e-08 1.4394695e-07 -348.08364 0 1187385 -348.08364 -348.08364 -1.2368795e-08 -2.2538215e-08 -6.1387891e-09 -8.4293807e-09 -348.08364 0 Loop time of 40.1547 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.083392979 -348.083642443 -348.083642443 Force two-norm initial, final = 0.349176 3.14016e-11 Force max component initial, final = 0.234781 2.75884e-11 Final line search alpha, max atom move = 1 2.75884e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.106 | 37.106 | 37.106 | 0.0 | 92.41 Neigh | 0.23673 | 0.23673 | 0.23673 | 0.0 | 0.59 Comm | 0.63576 | 0.63576 | 0.63576 | 0.0 | 1.58 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.023003 | 0.023003 | 0.023003 | 0.0 | 0.06 Other | | 2.152 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1187385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187385 -348.07353 -348.07353 17.989539 -56.301486 41.495181 68.774922 -348.07353 0 1187400 -348.07356 -348.07356 1.3675794 1.7955872 1.446352 0.86079891 -348.07356 0 1187500 -348.07356 -348.07356 -0.29491574 -0.57276891 -0.19125988 -0.12071843 -348.07356 0 1187600 -348.07356 -348.07356 0.56037692 0.96371782 0.46731176 0.25010117 -348.07356 0 1187700 -348.07356 -348.07356 0.086670833 0.042185245 0.070945882 0.14688137 -348.07356 0 1187800 -348.07356 -348.07356 0.019480958 -0.055638118 0.011577229 0.10250376 -348.07356 0 1187900 -348.07356 -348.07356 -0.012970931 -0.0061876008 -0.0087665011 -0.023958691 -348.07356 0 1187944 -348.07356 -348.07356 -0.003582274 0.0034062485 0.0021067172 -0.016259788 -348.07356 0 Loop time of 18.4271 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.073525833 -348.07356488 -348.07356488 Force two-norm initial, final = 0.123251 2.1813e-05 Force max component initial, final = 0.0841772 1.9901e-05 Final line search alpha, max atom move = 1 1.9901e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.282 | 17.282 | 17.282 | 0.0 | 93.78 Neigh | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.69 Comm | 0.2852 | 0.2852 | 0.2852 | 0.0 | 1.55 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.7315 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1187944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187944 -348.08249 -348.08249 -15.795752 49.467477 -36.291541 -60.563193 -348.08249 0 1188000 -348.08252 -348.08252 -0.39376003 3.4977823 0.73947707 -5.4185394 -348.08252 0 1188100 -348.08252 -348.08252 -0.48610545 -0.15541446 0.37238458 -1.6752865 -348.08252 0 1188200 -348.08252 -348.08252 1.5633467 1.7494902 1.6217984 1.3187515 -348.08252 0 1188300 -348.08252 -348.08252 -0.011956522 -0.1048582 -0.016129177 0.085117811 -348.08252 0 1188400 -348.08252 -348.08252 -0.059072028 -0.062811094 -0.041310395 -0.073094595 -348.08252 0 1188445 -348.08252 -348.08252 -0.0020648873 -0.010767332 -0.0060570466 0.010629717 -348.08252 0 Loop time of 16.4305 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.082489016 -348.082521049 -348.082521049 Force two-norm initial, final = 0.108421 2.96606e-05 Force max component initial, final = 0.0741278 1.31783e-05 Final line search alpha, max atom move = 1 1.31783e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.306 | 15.306 | 15.306 | 0.0 | 93.15 Neigh | 0.20016 | 0.20016 | 0.20016 | 0.0 | 1.22 Comm | 0.27626 | 0.27626 | 0.27626 | 0.0 | 1.68 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.01 Other | | 0.6472 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 1188445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188445 -348.10957 -348.10957 -45.390491 156.28856 -111.0237 -181.43633 -348.10957 0 1188500 -348.10979 -348.10979 0.65222021 0.78610818 0.2829631 0.88758933 -348.10979 0 1188600 -348.1098 -348.1098 0.64123189 1.3974247 1.3513822 -0.82511124 -348.1098 0 1188700 -348.1098 -348.1098 -0.17626116 -0.24489448 -0.24249993 -0.041389055 -348.1098 0 1188800 -348.1098 -348.1098 -0.0054198303 0.0054355118 0.0226899 -0.044384903 -348.1098 0 1188900 -348.1098 -348.1098 -0.043647689 -0.07833845 -0.06148508 0.0088804624 -348.1098 0 1189000 -348.1098 -348.1098 0.0026366944 0.0018741119 0.00052179385 0.0055141776 -348.1098 0 1189045 -348.1098 -348.1098 0.00029536609 -0.0017425292 0.00011947752 0.0025091499 -348.1098 0 Loop time of 19.9881 on 1 procs for 600 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.109572694 -348.109799281 -348.109799281 Force two-norm initial, final = 0.329757 3.76204e-06 Force max component initial, final = 0.22207 3.07119e-06 Final line search alpha, max atom move = 1 3.07119e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 92.93 Neigh | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.92 Comm | 0.27133 | 0.27133 | 0.27133 | 0.0 | 1.36 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.017625 | 0.017625 | 0.017625 | 0.0 | 0.09 Other | | 0.7402 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52195 ave 52195 max 52195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52195 Ave neighs/atom = 449.957 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189045 -348.15262 -348.15262 -72.103479 254.68903 -185.10437 -285.89509 -348.15262 0 1189100 -348.15317 -348.15317 2.5672328 4.1149573 -5.238307 8.8250481 -348.15317 0 1189200 -348.15319 -348.15319 0.37511595 0.22229853 -1.1035345 2.0065838 -348.15319 0 1189300 -348.15319 -348.15319 -0.10566977 0.59266277 -0.47617946 -0.43349261 -348.15319 0 1189400 -348.15319 -348.15319 -0.016620883 -0.092316248 0.023083223 0.019370377 -348.15319 0 1189500 -348.15319 -348.15319 -0.20119521 -0.24219388 -0.22856837 -0.1328234 -348.15319 0 1189600 -348.15319 -348.15319 0.05716918 -0.016824066 0.0018899261 0.18644168 -348.15319 0 1189700 -348.15319 -348.15319 0.02359391 0.047554221 0.047103988 -0.023876479 -348.15319 0 1189800 -348.15319 -348.15319 -0.013445943 0.0025502117 -0.00084779518 -0.042040244 -348.15319 0 1189900 -348.15319 -348.15319 0.00037701171 0.0005740156 0.00017069232 0.0003863272 -348.15319 0 1190000 -348.15319 -348.15319 -2.5645382e-08 -6.0549504e-08 -4.8725623e-08 3.2338982e-08 -348.15319 0 1190024 -348.15319 -348.15319 -9.5176703e-08 -1.0320255e-06 2.3766003e-07 5.0883534e-07 -348.15319 0 Loop time of 32.1606 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.152622594 -348.153188539 -348.153188539 Force two-norm initial, final = 0.530708 1.45263e-09 Force max component initial, final = 0.349906 1.26279e-09 Final line search alpha, max atom move = 1 1.26279e-09 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.938 | 29.938 | 29.938 | 0.0 | 93.09 Neigh | 0.35239 | 0.35239 | 0.35239 | 0.0 | 1.10 Comm | 0.41667 | 0.41667 | 0.41667 | 0.0 | 1.30 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0020914 | 0.0020914 | 0.0020914 | 0.0 | 0.01 Other | | 1.451 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52235 ave 52235 max 52235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52235 Ave neighs/atom = 450.302 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 : 1190024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190024 -348.20789 -348.20789 -91.508472 343.59091 -253.384 -364.73232 -348.20789 0 1190100 -348.20882 -348.20882 0.63200498 -10.479114 4.9249045 7.4502242 -348.20882 0 1190200 -348.20883 -348.20883 1.3149259 2.5001894 1.6703369 -0.22574858 -348.20883 0 1190300 -348.20883 -348.20883 0.978518 0.0095168402 0.67478264 2.2512545 -348.20883 0 1190400 -348.20883 -348.20883 0.014996602 0.12351011 -0.036947156 -0.041573153 -348.20883 0 1190500 -348.20883 -348.20883 0.0040868456 0.00078772576 0.0053684012 0.0061044099 -348.20883 0 1190589 -348.20883 -348.20883 -9.6364738e-06 -1.4253488e-05 -2.3797606e-06 -1.2276172e-05 -348.20883 0 Loop time of 19.9746 on 1 procs for 565 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 = -348.207891992 -348.20882661 -348.20882661 Force two-norm initial, final = 0.69972 2.46808e-08 Force max component initial, final = 0.446366 1.74381e-08 Final line search alpha, max atom move = 1 1.74381e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.28 | 18.28 | 18.28 | 0.0 | 91.51 Neigh | 0.42364 | 0.42364 | 0.42364 | 0.0 | 2.12 Comm | 0.2595 | 0.2595 | 0.2595 | 0.0 | 1.30 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.021823 | 0.021823 | 0.021823 | 0.0 | 0.11 Other | | 0.9899 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190589 -348.26975 -348.26975 -102.3887 417.01781 -317.62282 -406.56108 -348.26975 0 1190600 -348.27071 -348.27071 -32.41169 4.4864515 -8.4508035 -93.270718 -348.27071 0 1190700 -348.27093 -348.27093 0.79499763 -1.9735727 2.6419886 1.716577 -348.27093 0 1190800 -348.27093 -348.27093 -0.044636389 -0.57030888 1.1273334 -0.69093364 -348.27093 0 1190900 -348.27093 -348.27093 -0.90674682 0.4228662 -1.2445237 -1.8985829 -348.27093 0 1191000 -348.27093 -348.27093 -0.52060286 -0.14052945 -0.52099381 -0.90028532 -348.27093 0 1191100 -348.27093 -348.27093 -0.052189814 -0.063685707 -0.037411741 -0.055471994 -348.27093 0 1191200 -348.27093 -348.27093 0.039358293 -0.038229359 0.0048829992 0.15142124 -348.27093 0 1191300 -348.27093 -348.27093 -0.0024005405 -0.0054108448 -0.0063815568 0.0045907803 -348.27093 0 1191400 -348.27093 -348.27093 0.022332116 0.016890605 0.010402492 0.03970325 -348.27093 0 1191500 -348.27093 -348.27093 -0.00057630812 -0.00090481539 -0.0019004213 0.0010763123 -348.27093 0 1191600 -348.27093 -348.27093 -0.0033807746 -0.0033852616 -0.0069382957 0.00018123356 -348.27093 0 1191700 -348.27093 -348.27093 -4.0378624e-06 -0.00041434634 -0.00014828565 0.0005505184 -348.27093 0 1191800 -348.27093 -348.27093 -1.0187569e-08 3.5018077e-08 -6.2502974e-08 -3.0778097e-09 -348.27093 0 1191885 -348.27093 -348.27093 -3.2403395e-09 -1.2587764e-09 -4.4694422e-09 -3.9927999e-09 -348.27093 0 Loop time of 45.0247 on 1 procs for 1296 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 = -348.269745281 -348.27093458 -348.27093458 Force two-norm initial, final = 0.824961 9.2444e-12 Force max component initial, final = 0.510304 5.46975e-12 Final line search alpha, max atom move = 1 5.46975e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.809 | 41.809 | 41.809 | 0.0 | 92.86 Neigh | 0.72485 | 0.72485 | 0.72485 | 0.0 | 1.61 Comm | 0.58057 | 0.58057 | 0.58057 | 0.0 | 1.29 Output | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.05 Modify | 0.0034459 | 0.0034459 | 0.0034459 | 0.0 | 0.01 Other | | 1.886 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 1191885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191885 -348.33061 -348.33061 -97.640022 472.45096 -372.21154 -393.15949 -348.33061 0 1191900 -348.33163 -348.33163 -111.78987 -40.422502 -87.251703 -207.6954 -348.33163 0 1192000 -348.33179 -348.33179 2.0189876 -1.9412627 4.227304 3.7709214 -348.33179 0 1192100 -348.33179 -348.33179 1.8889699 0.41821797 4.9002184 0.3484733 -348.33179 0 1192200 -348.33179 -348.33179 0.38185377 0.3404907 0.38147241 0.42359819 -348.33179 0 1192300 -348.33179 -348.33179 -0.038884443 0.26386529 0.042628914 -0.42314753 -348.33179 0 1192400 -348.33179 -348.33179 -0.020286098 -0.024104287 -0.020468576 -0.016285432 -348.33179 0 1192490 -348.33179 -348.33179 0.013177197 -0.0054152964 0.0034373389 0.041509548 -348.33179 0 Loop time of 21.6709 on 1 procs for 605 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 = -348.330605752 -348.331792197 -348.331792197 Force two-norm initial, final = 0.89088 5.35409e-05 Force max component initial, final = 0.578076 5.07944e-05 Final line search alpha, max atom move = 1 5.07944e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.649 | 19.649 | 19.649 | 0.0 | 90.67 Neigh | 0.81146 | 0.81146 | 0.81146 | 0.0 | 3.74 Comm | 0.38513 | 0.38513 | 0.38513 | 0.0 | 1.78 Output | 0.020679 | 0.020679 | 0.020679 | 0.0 | 0.10 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.8035 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1192490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192490 -348.38099 -348.38099 -78.94351 499.71401 -415.50793 -321.03661 -348.38099 0 1192500 -348.3817 -348.3817 -145.16313 -133.81258 -56.848818 -244.828 -348.3817 0 1192600 -348.38188 -348.38188 -0.9459514 -0.74640031 -1.271223 -0.82023091 -348.38188 0 1192700 -348.38188 -348.38188 -0.34485336 1.7556024 -1.363143 -1.4270195 -348.38188 0 1192800 -348.38188 -348.38188 -1.3699856 -1.4426295 -1.0945719 -1.5727555 -348.38188 0 1192900 -348.38188 -348.38188 -0.16184773 -0.50814813 -0.12967355 0.15227848 -348.38188 0 1193000 -348.38188 -348.38188 0.10363084 0.017964643 0.11025626 0.18267163 -348.38188 0 1193003 -348.38188 -348.38188 0.013367333 0.024122007 0.018357946 -0.0023779555 -348.38188 0 Loop time of 18.3077 on 1 procs for 513 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 = -348.380988244 -348.381883767 -348.381883767 Force two-norm initial, final = 0.89478 4.59868e-05 Force max component initial, final = 0.611373 2.94987e-05 Final line search alpha, max atom move = 1 2.94987e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.755 | 16.755 | 16.755 | 0.0 | 91.52 Neigh | 0.5227 | 0.5227 | 0.5227 | 0.0 | 2.86 Comm | 0.33827 | 0.33827 | 0.33827 | 0.0 | 1.85 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.0012946 | 0.0012946 | 0.0012946 | 0.0 | 0.01 Other | | 0.6902 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193003 -348.41022 -348.41022 -47.361613 491.91416 -444.11053 -189.88847 -348.41022 0 1193100 -348.41067 -348.41067 -1.981043 -6.7929972 0.5130843 0.33678378 -348.41067 0 1193200 -348.41067 -348.41067 0.78910379 -1.5368693 1.9243425 1.9798381 -348.41067 0 1193300 -348.41068 -348.41068 0.64995015 1.8881483 0.29237762 -0.23067549 -348.41068 0 1193400 -348.41068 -348.41068 0.079791572 -0.091721461 -0.07012512 0.4012213 -348.41068 0 1193500 -348.41068 -348.41068 0.051372919 0.49532727 0.073722937 -0.41493145 -348.41068 0 1193600 -348.41068 -348.41068 0.010371701 0.014780367 0.0059712749 0.010363461 -348.41068 0 1193700 -348.41068 -348.41068 0.0010537742 0.0019587174 0.00086915805 0.00033344715 -348.41068 0 1193800 -348.41068 -348.41068 1.5689293e-07 7.6440341e-07 -3.6322494e-07 6.9500315e-08 -348.41068 0 1193851 -348.41068 -348.41068 -3.8451641e-07 -3.4340791e-07 -3.9046977e-07 -4.1967156e-07 -348.41068 0 Loop time of 29.7572 on 1 procs for 848 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 = -348.410221307 -348.41067542 -348.41067542 Force two-norm initial, final = 0.846353 8.20171e-10 Force max component initial, final = 0.601782 5.13429e-10 Final line search alpha, max atom move = 1 5.13429e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.357 | 27.357 | 27.357 | 0.0 | 91.94 Neigh | 0.56097 | 0.56097 | 0.56097 | 0.0 | 1.89 Comm | 0.46706 | 0.46706 | 0.46706 | 0.0 | 1.57 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.08 Other | | 1.349 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1193851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193851 -348.40787 -348.40787 3.873397 449.64001 -452.72347 14.70365 -348.40787 0 1193900 -348.40809 -348.40809 -0.60180746 -5.2120695 3.9963501 -0.58970297 -348.40809 0 1194000 -348.40809 -348.40809 -0.14967087 -1.3358252 0.87701388 0.0097987273 -348.40809 0 1194100 -348.40809 -348.40809 0.045047496 -0.32738016 0.75578841 -0.29326577 -348.40809 0 1194200 -348.40809 -348.40809 0.17859078 -0.092768006 0.2787342 0.34980615 -348.40809 0 1194300 -348.40809 -348.40809 0.065069146 0.21983383 -0.058864211 0.03423782 -348.40809 0 1194389 -348.40809 -348.40809 -0.010612398 -0.011039591 -0.0015952715 -0.01920233 -348.40809 0 Loop time of 18.4415 on 1 procs for 538 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 = -348.40787443 -348.408090316 -348.408090316 Force two-norm initial, final = 0.781167 2.91068e-05 Force max component initial, final = 0.553813 2.349e-05 Final line search alpha, max atom move = 1 2.349e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 92.97 Neigh | 0.077024 | 0.077024 | 0.077024 | 0.0 | 0.42 Comm | 0.28084 | 0.28084 | 0.28084 | 0.0 | 1.52 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0019922 | 0.0019922 | 0.0019922 | 0.0 | 0.01 Other | | 0.9361 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194389 -348.36596 -348.36596 68.513815 369.74126 -440.5594 276.35958 -348.36596 0 1194400 -348.36652 -348.36652 -7.4909385 -9.7750592 -5.2269722 -7.4707841 -348.36652 0 1194500 -348.36664 -348.36664 4.5106914 12.417025 -2.1788389 3.2938878 -348.36664 0 1194600 -348.36664 -348.36664 -1.7643025 -0.82971179 -2.5324295 -1.9307663 -348.36664 0 1194700 -348.36664 -348.36664 0.07180632 -0.67190016 0.66815936 0.21915976 -348.36664 0 1194800 -348.36664 -348.36664 0.079108457 0.010346719 0.53250306 -0.30552441 -348.36664 0 1194900 -348.36664 -348.36664 -0.027093957 -0.057031166 -0.14320957 0.11895886 -348.36664 0 1195000 -348.36664 -348.36664 0.05187397 0.06525046 0.066927044 0.023444405 -348.36664 0 1195100 -348.36664 -348.36664 -0.00048785515 0.0018375047 -0.0023282892 -0.00097278091 -348.36664 0 1195200 -348.36664 -348.36664 -7.3472094e-07 -7.171504e-07 -7.0745896e-07 -7.7955345e-07 -348.36664 0 1195223 -348.36664 -348.36664 -2.5073477e-08 1.0382709e-08 1.554001e-08 -1.0114315e-07 -348.36664 0 Loop time of 29.3503 on 1 procs for 834 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 = -348.365960204 -348.36664395 -348.36664395 Force two-norm initial, final = 0.787685 3.12116e-10 Force max component initial, final = 0.538935 1.2372e-10 Final line search alpha, max atom move = 1 1.2372e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.145 | 27.145 | 27.145 | 0.0 | 92.49 Neigh | 0.67183 | 0.67183 | 0.67183 | 0.0 | 2.29 Comm | 0.45473 | 0.45473 | 0.45473 | 0.0 | 1.55 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 0.01 Other | | 1.076 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1195223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195223 -348.28122 -348.28122 139.60079 260.1567 -408.32457 566.97026 -348.28122 0 1195300 -348.28337 -348.28337 7.1205875 11.603811 -8.6334516 18.391403 -348.28337 0 1195400 -348.28341 -348.28341 -0.082465267 -2.3955796 0.16769134 1.9804924 -348.28341 0 1195500 -348.28341 -348.28341 -0.096375214 1.339359 0.063181089 -1.6916657 -348.28341 0 1195600 -348.28341 -348.28341 0.105107 0.079499035 0.20170614 0.034115828 -348.28341 0 1195700 -348.28341 -348.28341 0.018604055 0.020685193 0.02276098 0.01236599 -348.28341 0 1195800 -348.28341 -348.28341 -0.0028927737 -0.0024937751 -0.0015170135 -0.0046675324 -348.28341 0 1195824 -348.28341 -348.28341 0.0012105084 -0.00093372367 -0.0012328704 0.0057981193 -348.28341 0 Loop time of 21.558 on 1 procs for 601 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 = -348.281222376 -348.283406808 -348.283406808 Force two-norm initial, final = 0.935779 1.36274e-05 Force max component initial, final = 0.69362 7.09238e-06 Final line search alpha, max atom move = 1 7.09238e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.353 | 19.353 | 19.353 | 0.0 | 89.77 Neigh | 0.71749 | 0.71749 | 0.71749 | 0.0 | 3.33 Comm | 0.33445 | 0.33445 | 0.33445 | 0.0 | 1.55 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017907 | 0.017907 | 0.017907 | 0.0 | 0.08 Other | | 1.135 | | | 5.26 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: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195824 -348.15639 -348.15639 206.96893 132.4808 -361.63615 850.06215 -348.15639 0 1195900 -348.16092 -348.16092 -1.5049731 -2.546522 0.1851402 -2.1535374 -348.16092 0 1196000 -348.16096 -348.16096 0.80464069 1.4828278 0.46824501 0.46284923 -348.16096 0 1196100 -348.16097 -348.16097 1.0755746 0.73602236 0.92904992 1.5616515 -348.16097 0 1196200 -348.16097 -348.16097 -0.024598247 -0.23622216 0.2607901 -0.098362673 -348.16097 0 1196300 -348.16097 -348.16097 -0.032759982 0.17770469 -0.16212186 -0.11386278 -348.16097 0 1196400 -348.16097 -348.16097 0.0015468686 -0.0041454373 -0.0092425842 0.018028627 -348.16097 0 1196500 -348.16097 -348.16097 -0.00026764346 -0.00035135093 -8.0925324e-05 -0.00037065412 -348.16097 0 1196600 -348.16097 -348.16097 -1.1053844e-08 7.2021843e-07 8.2849008e-07 -1.58187e-06 -348.16097 0 1196700 -348.16097 -348.16097 -3.8086919e-08 -6.4778205e-08 -9.3119674e-09 -4.0170586e-08 -348.16097 0 1196773 -348.16097 -348.16097 7.2029016e-09 1.6102404e-08 -1.4436378e-09 6.9499384e-09 -348.16097 0 Loop time of 33.1595 on 1 procs for 949 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 = -348.156385141 -348.160966347 -348.160966347 Force two-norm initial, final = 1.18341 2.46654e-11 Force max component initial, final = 1.04009 1.97056e-11 Final line search alpha, max atom move = 1 1.97056e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.863 | 30.863 | 30.863 | 0.0 | 93.08 Neigh | 0.68152 | 0.68152 | 0.68152 | 0.0 | 2.06 Comm | 0.49021 | 0.49021 | 0.49021 | 0.0 | 1.48 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.01 Other | | 1.121 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196773 -347.99945 -347.99945 266.20342 3.1778857 -305.87458 1101.307 -347.99945 0 1196800 -348.00624 -348.00624 -44.819221 -11.575052 -71.27785 -51.60476 -348.00624 0 1196900 -348.00675 -348.00675 1.2967184 2.0175513 3.2204298 -1.3478258 -348.00675 0 1197000 -348.00675 -348.00675 -0.016890453 2.146196 -1.6371306 -0.55973683 -348.00675 0 1197100 -348.00675 -348.00675 0.28412121 0.23461784 0.25012576 0.36762003 -348.00675 0 1197200 -348.00675 -348.00675 0.17905272 -0.05706011 0.12022341 0.47399484 -348.00675 0 1197300 -348.00675 -348.00675 -0.10764557 -0.060502149 -0.66250337 0.40006879 -348.00675 0 1197400 -348.00675 -348.00675 -0.64296221 -0.68421988 -0.78393405 -0.46073271 -348.00675 0 1197500 -348.00675 -348.00675 0.020841857 0.032094044 -0.069853628 0.10028515 -348.00675 0 1197600 -348.00675 -348.00675 0.10807552 0.10405049 0.10503506 0.115141 -348.00675 0 1197700 -348.00675 -348.00675 0.10112445 0.14700181 0.15333559 0.0030359483 -348.00675 0 1197800 -348.00675 -348.00675 0.060769826 0.098047803 0.10264033 -0.018378654 -348.00675 0 1197870 -348.00675 -348.00675 0.043243917 0.00019269157 0.068488367 0.061050692 -348.00675 0 Loop time of 38.5673 on 1 procs for 1097 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 = -347.999454203 -348.006752569 -348.006752569 Force two-norm initial, final = 1.45409 0.000116821 Force max component initial, final = 1.34778 8.38508e-05 Final line search alpha, max atom move = 1 8.38508e-05 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.528 | 35.528 | 35.528 | 0.0 | 92.12 Neigh | 0.79774 | 0.79774 | 0.79774 | 0.0 | 2.07 Comm | 0.84745 | 0.84745 | 0.84745 | 0.0 | 2.20 Output | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.00 Modify | 0.044605 | 0.044605 | 0.044605 | 0.0 | 0.12 Other | | 1.349 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 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 : 1197870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197870 -347.82157 -347.82157 306.2697 -116.51668 -249.36837 1284.6942 -347.82157 0 1197900 -347.83068 -347.83068 20.235646 36.795257 24.227653 -0.31597289 -347.83068 0 1198000 -347.83111 -347.83111 -0.35059836 0.2958469 -0.9347726 -0.41286939 -347.83111 0 1198100 -347.83112 -347.83112 -1.106911 -7.1463776 3.2474035 0.57824099 -347.83112 0 1198200 -347.83112 -347.83112 -0.46074005 0.30901234 -0.77111103 -0.92012147 -347.83112 0 1198300 -347.83112 -347.83112 0.1749601 0.13101494 0.49610737 -0.10224201 -347.83112 0 1198400 -347.83112 -347.83112 -0.17301006 -0.21539171 -0.26446409 -0.039174392 -347.83112 0 1198500 -347.83112 -347.83112 0.026586873 -0.039366366 -0.032684592 0.15181158 -347.83112 0 1198600 -347.83112 -347.83112 -0.0081901421 -0.021907797 0.0013918297 -0.0040544591 -347.83112 0 1198700 -347.83112 -347.83112 0.0010947345 -0.0080659084 0.031481736 -0.020131624 -347.83112 0 1198800 -347.83112 -347.83112 -0.024225342 -0.013424965 -0.030241568 -0.029009493 -347.83112 0 1198900 -347.83112 -347.83112 -0.013013329 0.0045285832 0.0056614167 -0.049229988 -347.83112 0 1199000 -347.83112 -347.83112 0.035228141 0.02439416 0.0171872 0.064103063 -347.83112 0 1199100 -347.83112 -347.83112 -8.0096921e-05 -0.00026696865 -0.0004568874 0.00048356529 -347.83112 0 1199200 -347.83112 -347.83112 -0.00031122094 -0.0011413171 -0.00058248712 0.00079014137 -347.83112 0 1199300 -347.83112 -347.83112 -1.8352338e-05 -3.3465509e-05 -1.3953508e-05 -7.6379974e-06 -347.83112 0 1199400 -347.83112 -347.83112 -2.9414383e-08 -4.063883e-08 -1.8885899e-08 -2.8718419e-08 -347.83112 0 1199477 -347.83112 -347.83112 -6.4855985e-10 -5.2570644e-10 -1.2138116e-09 -2.0616149e-10 -347.83112 0 Loop time of 56.0526 on 1 procs for 1607 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 = -347.821565954 -347.831121487 -347.831121487 Force two-norm initial, final = 1.67239 3.30545e-12 Force max component initial, final = 1.57265 1.48646e-12 Final line search alpha, max atom move = 1 1.48646e-12 Iterations, force evaluations = 1607 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.922 | 51.922 | 51.922 | 0.0 | 92.63 Neigh | 0.62091 | 0.62091 | 0.62091 | 0.0 | 1.11 Comm | 0.83 | 0.83 | 0.83 | 0.0 | 1.48 Output | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.00 Modify | 0.045091 | 0.045091 | 0.045091 | 0.0 | 0.08 Other | | 2.633 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52156 ave 52156 max 52156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52156 Ave neighs/atom = 449.621 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199477 -347.63432 -347.63432 329.22719 -209.27847 -196.29334 1393.2534 -347.63432 0 1199500 -347.64421 -347.64421 -20.620865 -19.543732 -17.785873 -24.532989 -347.64421 0 1199600 -347.64511 -347.64511 3.8195896 -2.8938314 11.861257 2.4913431 -347.64511 0 1199700 -347.64514 -347.64514 -1.485518 -4.8833957 -9.6121698 10.039012 -347.64514 0 1199800 -347.64515 -347.64515 -0.92329462 1.4118653 -1.561082 -2.6206672 -347.64515 0 1199900 -347.64515 -347.64515 0.40728652 0.36483229 0.37060729 0.48641997 -347.64515 0 1200000 -347.64515 -347.64515 0.21165865 0.098798116 0.018169628 0.51800819 -347.64515 0 1200100 -347.64515 -347.64515 -0.050698778 -0.11248555 -0.28104763 0.24143684 -347.64515 0 1200200 -347.64515 -347.64515 -0.078457532 -0.2600874 0.28731892 -0.26260411 -347.64515 0 1200300 -347.64515 -347.64515 0.0019016324 0.0018925282 0.0039621313 -0.0001497623 -347.64515 0 1200400 -347.64515 -347.64515 -0.00075646466 0.0024397332 0.00056594927 -0.0052750765 -347.64515 0 1200500 -347.64515 -347.64515 -1.7412042e-05 -1.6614963e-05 2.7195102e-05 -6.2816265e-05 -347.64515 0 1200600 -347.64515 -347.64515 6.9095467e-09 2.4058759e-08 1.9366318e-08 -2.2696437e-08 -347.64515 0 1200627 -347.64515 -347.64515 -5.3987246e-09 -4.6864041e-09 -5.4005156e-09 -6.1092541e-09 -347.64515 0 Loop time of 41.3136 on 1 procs for 1150 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 = -347.634315784 -347.645147637 -347.645147637 Force two-norm initial, final = 1.80977 2.84138e-11 Force max component initial, final = 1.70608 7.47942e-12 Final line search alpha, max atom move = 1 7.47942e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.979 | 36.979 | 36.979 | 0.0 | 89.51 Neigh | 1.6726 | 1.6726 | 1.6726 | 0.0 | 4.05 Comm | 0.64298 | 0.64298 | 0.64298 | 0.0 | 1.56 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.00 Modify | 0.043813 | 0.043813 | 0.043813 | 0.0 | 0.11 Other | | 1.975 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 Neighbor list builds = 166 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 : 1200627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200627 -347.4479 -347.4479 334.46573 -274.49763 -149.75846 1427.6533 -347.4479 0 1200700 -347.45873 -347.45873 17.902684 23.213426 11.782234 18.712391 -347.45873 0 1200800 -347.45889 -347.45889 -0.8384423 -0.31306187 -1.3212623 -0.88100272 -347.45889 0 1200900 -347.45889 -347.45889 1.5924807 3.0977993 0.10306828 1.5765743 -347.45889 0 1201000 -347.45889 -347.45889 -0.0071664428 0.0027775543 0.049537716 -0.073814599 -347.45889 0 1201100 -347.45889 -347.45889 -0.087720142 -0.033133468 -0.108283 -0.12174396 -347.45889 0 1201200 -347.45889 -347.45889 0.056447714 0.12738359 0.078802551 -0.036843001 -347.45889 0 1201300 -347.45889 -347.45889 -0.029957931 -0.067585561 -0.1013029 0.079014669 -347.45889 0 1201306 -347.45889 -347.45889 0.07001232 0.1168064 0.1024254 -0.009194843 -347.45889 0 Loop time of 24.1482 on 1 procs for 679 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 = -347.447899117 -347.458894065 -347.458894065 Force two-norm initial, final = 1.85778 0.00019234 Force max component initial, final = 1.74884 0.000143171 Final line search alpha, max atom move = 1 0.000143171 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.952 | 21.952 | 21.952 | 0.0 | 90.91 Neigh | 0.74744 | 0.74744 | 0.74744 | 0.0 | 3.10 Comm | 0.31201 | 0.31201 | 0.31201 | 0.0 | 1.29 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 1.134 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1201306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201306 -347.2704 -347.2704 321.70128 -310.86649 -112.90462 1388.875 -347.2704 0 1201400 -347.28054 -347.28054 -0.29056016 12.148526 -12.852163 -0.16804325 -347.28054 0 1201500 -347.28057 -347.28057 -3.635308 -1.7097546 -3.9466989 -5.2494704 -347.28057 0 1201600 -347.28057 -347.28057 -0.10108891 -0.63116417 1.1065652 -0.77866779 -347.28057 0 1201700 -347.28057 -347.28057 0.17784358 0.058206821 0.18902531 0.28629861 -347.28057 0 1201800 -347.28057 -347.28057 -0.009770677 -0.010902187 -0.0061466402 -0.012263204 -347.28057 0 1201848 -347.28057 -347.28057 0.0046998394 0.00012897652 -0.0028412094 0.016811751 -347.28057 0 Loop time of 19.802 on 1 procs for 542 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 = -347.270403838 -347.280573186 -347.280573186 Force two-norm initial, final = 1.81365 2.8856e-05 Force max component initial, final = 1.702 2.05988e-05 Final line search alpha, max atom move = 1 2.05988e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.592 | 17.592 | 17.592 | 0.0 | 88.84 Neigh | 1.0123 | 1.0123 | 1.0123 | 0.0 | 5.11 Comm | 0.31734 | 0.31734 | 0.31734 | 0.0 | 1.60 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.0014315 | 0.0014315 | 0.0014315 | 0.0 | 0.01 Other | | 0.8787 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1201848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201848 -347.30231 -347.30231 -36.511751 -1.03619 52.938693 -161.43776 -347.30231 0 1201900 -347.30246 -347.30246 -5.3368477 -1.4903374 -10.112404 -4.4078017 -347.30246 0 1202000 -347.30246 -347.30246 1.455595 1.5052076 1.9497781 0.91179921 -347.30246 0 1202100 -347.30246 -347.30246 -0.77657253 -0.87840834 -0.90449093 -0.54681833 -347.30246 0 1202200 -347.30246 -347.30246 0.56883513 0.74352288 0.30637939 0.65660313 -347.30246 0 1202300 -347.30246 -347.30246 -0.10616199 -0.16290235 -0.073051165 -0.082532443 -347.30246 0 1202400 -347.30246 -347.30246 0.0075739406 0.002595516 0.0076534302 0.012472876 -347.30246 0 1202500 -347.30246 -347.30246 -0.00014297617 0.0022276624 0.00045265478 -0.0031092456 -347.30246 0 1202600 -347.30246 -347.30246 5.9801642e-08 -3.9792897e-06 -1.0977447e-06 5.2564393e-06 -347.30246 0 1202700 -347.30246 -347.30246 1.4295826e-07 1.9194315e-07 1.1863307e-07 1.1829856e-07 -347.30246 0 1202800 -347.30246 -347.30246 -1.8740352e-09 2.4882476e-09 -2.2466952e-08 1.4356599e-08 -347.30246 0 1202837 -347.30246 -347.30246 -7.0072907e-10 1.8822787e-09 -5.2910341e-10 -3.4553625e-09 -347.30246 0 Loop time of 34.3053 on 1 procs for 989 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 = -347.30231397 -347.30246172 -347.30246172 Force two-norm initial, final = 0.215574 5.78317e-12 Force max component initial, final = 0.19791 4.23608e-12 Final line search alpha, max atom move = 1 4.23608e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.774 | 31.774 | 31.774 | 0.0 | 92.62 Neigh | 0.38309 | 0.38309 | 0.38309 | 0.0 | 1.12 Comm | 0.40893 | 0.40893 | 0.40893 | 0.0 | 1.19 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.063631 | 0.063631 | 0.063631 | 0.0 | 0.19 Other | | 1.675 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1202837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202837 -347.13122 -347.13122 295.89142 -321.6426 -73.66368 1282.9805 -347.13122 0 1202900 -347.13953 -347.13953 33.303097 132.50273 -34.597962 2.0045259 -347.13953 0 1203000 -347.13975 -347.13975 -2.5158734 -15.579958 -11.345681 19.37802 -347.13975 0 1203100 -347.13976 -347.13976 -4.515415 -4.3708198 -5.5066017 -3.6688234 -347.13976 0 1203200 -347.13976 -347.13976 -0.11707644 0.20100092 -0.68146716 0.12923691 -347.13976 0 1203300 -347.13976 -347.13976 -1.3979861 -0.57070884 -2.3113658 -1.3118837 -347.13976 0 1203400 -347.13976 -347.13976 0.104848 0.019557794 0.74994758 -0.45496137 -347.13976 0 1203500 -347.13976 -347.13976 0.20814306 0.17220006 0.21976576 0.23246335 -347.13976 0 1203600 -347.13976 -347.13976 0.23121996 0.21641932 0.38771726 0.089523308 -347.13976 0 1203700 -347.13976 -347.13976 -0.10828319 -0.044075457 -0.31833952 0.037565419 -347.13976 0 1203800 -347.13976 -347.13976 0.0085033307 0.0034499347 0.006869113 0.015190944 -347.13976 0 1203900 -347.13976 -347.13976 0.00019657929 -0.0026104063 -0.0034188686 0.0066190127 -347.13976 0 1204000 -347.13976 -347.13976 5.6377089e-07 -8.3303616e-08 -1.7188152e-07 1.9464978e-06 -347.13976 0 1204038 -347.13976 -347.13976 -3.3951699e-07 -3.360092e-08 -5.2045829e-07 -4.6449175e-07 -347.13976 0 Loop time of 43.6307 on 1 procs for 1201 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 = -347.131222032 -347.139759867 -347.139759867 Force two-norm initial, final = 1.6817 8.79557e-10 Force max component initial, final = 1.57276 6.38199e-10 Final line search alpha, max atom move = 1 6.38199e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.8 | 38.8 | 38.8 | 0.0 | 88.93 Neigh | 2.2615 | 2.2615 | 2.2615 | 0.0 | 5.18 Comm | 0.73162 | 0.73162 | 0.73162 | 0.0 | 1.68 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0032089 | 0.0032089 | 0.0032089 | 0.0 | 0.01 Other | | 1.834 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 212 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204038 -346.98819 -346.98819 264.10014 -308.91751 -52.740196 1153.9581 -346.98819 0 1204100 -346.99486 -346.99486 107.49703 130.63573 23.084536 168.77081 -346.99486 0 1204200 -346.99499 -346.99499 -10.550765 -1.185517 -23.351849 -7.1149302 -346.99499 0 1204300 -346.995 -346.995 -0.69650194 0.88543403 -1.528483 -1.4464569 -346.995 0 1204400 -346.995 -346.995 -0.41900293 -0.18136166 -0.044383654 -1.0312635 -346.995 0 1204500 -346.995 -346.995 0.070240067 0.093226599 0.4091191 -0.2916255 -346.995 0 1204600 -346.995 -346.995 0.074958824 -0.03449966 -0.041573591 0.30094972 -346.995 0 1204700 -346.995 -346.995 0.0131889 -0.11622732 0.043171217 0.11262281 -346.995 0 1204800 -346.995 -346.995 -0.0093291222 0.029244123 0.0082181978 -0.065449688 -346.995 0 1204893 -346.995 -346.995 0.018807834 0.010117713 0.018295095 0.028010695 -346.995 0 Loop time of 30.371 on 1 procs for 855 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 = -346.988187291 -346.994998908 -346.994998908 Force two-norm initial, final = 1.51716 4.29364e-05 Force max component initial, final = 1.41511 3.43465e-05 Final line search alpha, max atom move = 1 3.43465e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.694 | 27.694 | 27.694 | 0.0 | 91.18 Neigh | 1.0381 | 1.0381 | 1.0381 | 0.0 | 3.42 Comm | 0.48127 | 0.48127 | 0.48127 | 0.0 | 1.58 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 1.156 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1204893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204893 -346.86625 -346.86625 227.11509 -276.70116 -37.561365 995.60779 -346.86625 0 1204900 -346.8697 -346.8697 -3.3400631 -161.78652 305.69444 -153.92811 -346.8697 0 1205000 -346.87124 -346.87124 3.2590506 14.826476 -41.264109 36.214786 -346.87124 0 1205100 -346.87127 -346.87127 -1.1989508 -1.0255137 -4.0279207 1.4565819 -346.87127 0 1205200 -346.87127 -346.87127 1.4627358 1.3138394 3.4315612 -0.35719317 -346.87127 0 1205300 -346.87127 -346.87127 0.53381262 -1.2521491 3.6690664 -0.81547943 -346.87127 0 1205400 -346.87127 -346.87127 0.25568932 0.4765172 0.089533596 0.20101717 -346.87127 0 1205500 -346.87127 -346.87127 -0.018212734 -0.0365968 -0.018218862 0.00017746109 -346.87127 0 1205600 -346.87127 -346.87127 -0.00020217328 0.00042123532 -0.0010500106 2.2255398e-05 -346.87127 0 1205700 -346.87127 -346.87127 -1.3920432e-06 -4.8934397e-06 5.1343617e-06 -4.4170517e-06 -346.87127 0 1205800 -346.87127 -346.87127 2.6415827e-08 2.810319e-08 3.2106885e-08 1.9037407e-08 -346.87127 0 1205805 -346.87127 -346.87127 -6.1562832e-08 5.7627813e-08 -3.4469649e-07 1.0238019e-07 -346.87127 0 Loop time of 32.5225 on 1 procs for 912 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 = -346.866251611 -346.871267775 -346.871267775 Force two-norm initial, final = 1.31134 4.50867e-10 Force max component initial, final = 1.22133 4.22944e-10 Final line search alpha, max atom move = 1 4.22944e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.619 | 29.619 | 29.619 | 0.0 | 91.07 Neigh | 1.1461 | 1.1461 | 1.1461 | 0.0 | 3.52 Comm | 0.4748 | 0.4748 | 0.4748 | 0.0 | 1.46 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.12 Other | | 1.243 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1205805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205805 -346.76722 -346.76722 184.43438 -234.71137 -26.212339 814.22685 -346.76722 0 1205900 -346.77055 -346.77055 -5.0050254 -20.836452 3.1344486 2.6869277 -346.77055 0 1206000 -346.77056 -346.77056 -1.2728322 1.2392765 -4.971035 -0.08673791 -346.77056 0 1206100 -346.77056 -346.77056 -0.69820528 0.037185599 -2.0172999 -0.11450156 -346.77056 0 1206200 -346.77056 -346.77056 -0.3996281 -0.29827148 -1.2081883 0.30757545 -346.77056 0 1206300 -346.77056 -346.77056 0.098841297 0.32413002 0.36076565 -0.38837178 -346.77056 0 1206381 -346.77056 -346.77056 -0.046109566 -0.051937234 -0.068191881 -0.018199582 -346.77056 0 Loop time of 20.5605 on 1 procs for 576 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 = -346.767221532 -346.770563482 -346.770563482 Force two-norm initial, final = 1.07482 0.000120377 Force max component initial, final = 0.999125 8.3693e-05 Final line search alpha, max atom move = 1 8.3693e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 89.91 Neigh | 0.75673 | 0.75673 | 0.75673 | 0.0 | 3.68 Comm | 0.44555 | 0.44555 | 0.44555 | 0.0 | 2.17 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.8711 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1206381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206381 -346.69218 -346.69218 141.55181 -180.4747 -14.731321 619.86144 -346.69218 0 1206400 -346.69388 -346.69388 -156.02494 -91.299611 -172.20733 -204.56788 -346.69388 0 1206500 -346.69412 -346.69412 -24.047099 -19.352379 -45.249569 -7.5393479 -346.69412 0 1206600 -346.69412 -346.69412 0.45127185 0.80451047 0.18158905 0.36771603 -346.69412 0 1206700 -346.69412 -346.69412 0.080990623 0.062379658 0.2569088 -0.076316586 -346.69412 0 1206800 -346.69412 -346.69412 0.0069556101 0.0015382332 -0.0095697662 0.028898363 -346.69412 0 1206900 -346.69412 -346.69412 0.0059626805 0.014782402 0.0079994797 -0.0048938402 -346.69412 0 1207000 -346.69412 -346.69412 0.0030587013 0.0041158928 0.0022350662 0.0028251449 -346.69412 0 1207100 -346.69412 -346.69412 -0.00099361785 -0.00035509619 -0.0012282708 -0.0013974865 -346.69412 0 1207200 -346.69412 -346.69412 -1.121251e-07 9.1413188e-08 -3.6654049e-07 -6.1248012e-08 -346.69412 0 1207209 -346.69412 -346.69412 1.1501098e-08 2.3528656e-08 -7.0876296e-09 1.8062266e-08 -346.69412 0 Loop time of 29.0127 on 1 procs for 828 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 = -346.692181392 -346.694121982 -346.694121982 Force two-norm initial, final = 0.818629 9.34047e-11 Force max component initial, final = 0.760809 2.88866e-11 Final line search alpha, max atom move = 1 2.88866e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.202 | 26.202 | 26.202 | 0.0 | 90.31 Neigh | 1.1686 | 1.1686 | 1.1686 | 0.0 | 4.03 Comm | 0.3233 | 0.3233 | 0.3233 | 0.0 | 1.11 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.06 Other | | 1.3 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1207209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207209 -346.64179 -346.64179 94.886861 -123.27669 -9.6254102 417.56269 -346.64179 0 1207300 -346.64267 -346.64267 -7.6214526 -9.7795036 -1.7726601 -11.312194 -346.64267 0 1207400 -346.64268 -346.64268 -1.5373556 -1.7763761 1.0808439 -3.9165347 -346.64268 0 1207500 -346.64268 -346.64268 -0.88037831 -0.54193658 -1.0725066 -1.0266917 -346.64268 0 1207600 -346.64268 -346.64268 -0.020955997 -0.043640264 -0.039659921 0.020432193 -346.64268 0 1207700 -346.64268 -346.64268 0.0096222929 0.056963571 -0.0033568753 -0.024739817 -346.64268 0 1207800 -346.64268 -346.64268 0.0032234631 0.0095118545 0.015209927 -0.015051392 -346.64268 0 1207891 -346.64268 -346.64268 0.0086302095 0.016916296 0.017128172 -0.0081538397 -346.64268 0 Loop time of 23.8623 on 1 procs for 682 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 = -346.641785585 -346.64267583 -346.64267583 Force two-norm initial, final = 0.552106 3.47716e-05 Force max component initial, final = 0.512609 2.1029e-05 Final line search alpha, max atom move = 1 2.1029e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.632 | 21.632 | 21.632 | 0.0 | 90.65 Neigh | 0.61625 | 0.61625 | 0.61625 | 0.0 | 2.58 Comm | 0.52727 | 0.52727 | 0.52727 | 0.0 | 2.21 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.01 Other | | 1.084 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1207891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207891 -346.61632 -346.61632 48.237347 -63.285454 -4.241733 212.23923 -346.61632 0 1207900 -346.61651 -346.61651 9.9376905 44.203656 17.354384 -31.744969 -346.61651 0 1208000 -346.61656 -346.61656 0.065688674 3.0312164 -0.93951379 -1.8946366 -346.61656 0 1208100 -346.61656 -346.61656 1.189187 2.7342285 0.64203482 0.19129763 -346.61656 0 1208200 -346.61657 -346.61657 0.0087216406 0.42287708 0.36666131 -0.76337347 -346.61657 0 1208300 -346.61657 -346.61657 0.30249228 0.54142265 0.20021622 0.16583798 -346.61657 0 1208400 -346.61657 -346.61657 -0.021601408 -0.036227201 0.080681209 -0.10925823 -346.61657 0 1208500 -346.61657 -346.61657 -0.0010939408 0.0047152977 0.031825612 -0.039822732 -346.61657 0 1208588 -346.61657 -346.61657 -0.0016949302 -0.0035662808 -0.0018843932 0.0003658835 -346.61657 0 Loop time of 24.2377 on 1 procs for 697 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 = -346.616322519 -346.616565124 -346.616565124 Force two-norm initial, final = 0.281212 5.16317e-06 Force max component initial, final = 0.260583 4.37902e-06 Final line search alpha, max atom move = 1 4.37902e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.452 | 22.452 | 22.452 | 0.0 | 92.63 Neigh | 0.34651 | 0.34651 | 0.34651 | 0.0 | 1.43 Comm | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.50 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018914 | 0.0018914 | 0.0018914 | 0.0 | 0.01 Other | | 1.073 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1208588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208588 -346.61593 -346.61593 -1.1423891 -3.8270494 -2.037561 2.437443 -346.61593 0 1208600 -346.61594 -346.61594 2.3328858 -4.0891394 13.605396 -2.5175993 -346.61594 0 1208700 -346.61594 -346.61594 -0.35712391 0.39830799 -0.12219148 -1.3474882 -346.61594 0 1208800 -346.61595 -346.61595 0.10198682 0.93781002 0.029179684 -0.66102924 -346.61595 0 1208900 -346.61595 -346.61595 -0.30537514 -0.65003275 -0.21198716 -0.054105505 -346.61595 0 1209000 -346.61595 -346.61595 0.027900752 0.044191854 0.048977346 -0.0094669431 -346.61595 0 1209100 -346.61595 -346.61595 0.049094036 0.066283502 0.033317529 0.047681078 -346.61595 0 1209200 -346.61595 -346.61595 -0.00014339557 -0.0090558201 -0.015990731 0.024616364 -346.61595 0 1209300 -346.61595 -346.61595 -0.0018518669 4.6371938e-05 0.00065669637 -0.0062586691 -346.61595 0 1209400 -346.61595 -346.61595 -1.4918794e-06 -3.6644777e-06 -3.3404435e-05 3.2593275e-05 -346.61595 0 1209500 -346.61595 -346.61595 -8.7665082e-09 -1.0435694e-08 -1.0956425e-08 -4.9074057e-09 -346.61595 0 1209532 -346.61595 -346.61595 -1.6740407e-08 -1.6415999e-08 -1.9724984e-08 -1.4080238e-08 -346.61595 0 Loop time of 32.547 on 1 procs for 944 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.615928165 -346.615945292 -346.615945292 Force two-norm initial, final = 0.0198989 5.45221e-11 Force max component initial, final = 0.00721015 2.42196e-11 Final line search alpha, max atom move = 1 2.42196e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.258 | 30.258 | 30.258 | 0.0 | 92.97 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 0.33 Comm | 0.64314 | 0.64314 | 0.64314 | 0.0 | 1.98 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.022992 | 0.022992 | 0.022992 | 0.0 | 0.07 Other | | 1.515 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1209532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209532 -346.64062 -346.64062 -44.577201 60.546305 3.299241 -197.57715 -346.64062 0 1209600 -346.64084 -346.64084 1.6251783 1.3815832 12.506349 -9.0123969 -346.64084 0 1209700 -346.64084 -346.64084 -0.32140801 0.7593272 -0.48765465 -1.2358966 -346.64084 0 1209800 -346.64084 -346.64084 -0.088736215 -0.16692781 0.39246475 -0.49174558 -346.64084 0 1209900 -346.64084 -346.64084 0.092280432 -0.031532002 0.13508213 0.17329117 -346.64084 0 1210000 -346.64084 -346.64084 -0.46022479 -0.64560077 -0.49315519 -0.24191839 -346.64084 0 1210050 -346.64084 -346.64084 -0.0069571974 -0.010871273 -0.037521462 0.027521143 -346.64084 0 Loop time of 18.2688 on 1 procs for 518 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 = -346.640622796 -346.640840157 -346.640840157 Force two-norm initial, final = 0.262458 7.26751e-05 Force max component initial, final = 0.242597 4.6069e-05 Final line search alpha, max atom move = 1 4.6069e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.771 | 16.771 | 16.771 | 0.0 | 91.80 Neigh | 0.36176 | 0.36176 | 0.36176 | 0.0 | 1.98 Comm | 0.28751 | 0.28751 | 0.28751 | 0.0 | 1.57 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.01 Other | | 0.8464 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210050 -346.69024 -346.69024 -88.557379 118.12455 10.915637 -394.71232 -346.69024 0 1210100 -346.69104 -346.69104 -9.3998518 8.793633 -24.738517 -12.254672 -346.69104 0 1210200 -346.69106 -346.69106 -0.040144732 1.4647854 -0.91159205 -0.67362753 -346.69106 0 1210300 -346.69107 -346.69107 0.48223639 -3.8388961 4.9311052 0.35450003 -346.69107 0 1210400 -346.69107 -346.69107 -0.045317556 0.42563979 1.4154173 -1.9770098 -346.69107 0 1210500 -346.69107 -346.69107 -0.30622173 -0.37565587 -0.53490459 -0.0081047373 -346.69107 0 1210600 -346.69107 -346.69107 -0.16534573 -0.22611157 -0.33960547 0.069679839 -346.69107 0 1210700 -346.69107 -346.69107 0.02758756 0.067528956 0.091331866 -0.076098142 -346.69107 0 1210800 -346.69107 -346.69107 -5.9740829e-05 -3.2620603e-05 0.00014733537 -0.00029393725 -346.69107 0 1210845 -346.69107 -346.69107 -7.7129192e-05 -0.00044935448 0.00014148152 7.6485379e-05 -346.69107 0 Loop time of 27.8352 on 1 procs for 795 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 = -346.690238523 -346.691066427 -346.691066427 Force two-norm initial, final = 0.5225 1.17813e-06 Force max component initial, final = 0.484622 5.51612e-07 Final line search alpha, max atom move = 1 5.51612e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.774 | 25.774 | 25.774 | 0.0 | 92.59 Neigh | 0.41937 | 0.41937 | 0.41937 | 0.0 | 1.51 Comm | 0.37044 | 0.37044 | 0.37044 | 0.0 | 1.33 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.07 Modify | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.01 Other | | 1.249 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51869 ave 51869 max 51869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51869 Ave neighs/atom = 447.147 Neighbor list builds = 44 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210845 -346.76445 -346.76445 -133.38311 169.55237 14.519129 -584.22082 -346.76445 0 1210900 -346.76622 -346.76622 -1.6007462 -5.855461 0.293161 0.76006134 -346.76622 0 1211000 -346.76627 -346.76627 0.89853878 0.98261803 0.59035818 1.1226401 -346.76627 0 1211100 -346.76627 -346.76627 0.47230307 0.045499751 0.27121809 1.1001914 -346.76627 0 1211200 -346.76627 -346.76627 -0.022933134 0.11176718 -0.18016111 -0.00040546277 -346.76627 0 1211300 -346.76627 -346.76627 -0.042356507 -0.036751469 -0.012539682 -0.077778372 -346.76627 0 1211400 -346.76627 -346.76627 -0.037917099 -0.030700035 -0.020841166 -0.062210096 -346.76627 0 1211500 -346.76627 -346.76627 0.0011757072 -0.0002082757 4.3306514e-05 0.0036920907 -346.76627 0 1211600 -346.76627 -346.76627 1.8523927e-07 -2.2267369e-05 -5.0234945e-05 7.3058031e-05 -346.76627 0 1211700 -346.76627 -346.76627 -7.5059558e-09 5.777923e-09 -2.2454852e-08 -5.8409384e-09 -346.76627 0 1211729 -346.76627 -346.76627 -7.2456516e-09 2.4824971e-08 -1.3094317e-08 -3.3467608e-08 -346.76627 0 Loop time of 31.0646 on 1 procs for 884 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 = -346.764446378 -346.766266985 -346.766266985 Force two-norm initial, final = 0.771291 5.51422e-11 Force max component initial, final = 0.717207 4.10873e-11 Final line search alpha, max atom move = 1 4.10873e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.434 | 28.434 | 28.434 | 0.0 | 91.53 Neigh | 0.7015 | 0.7015 | 0.7015 | 0.0 | 2.26 Comm | 0.49329 | 0.49329 | 0.49329 | 0.0 | 1.59 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.07 Other | | 1.412 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51864 ave 51864 max 51864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51864 Ave neighs/atom = 447.103 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211729 -346.86262 -346.86262 -172.24499 217.97851 25.730493 -760.44397 -346.86262 0 1211800 -346.86571 -346.86571 1.1505202 -2.4781661 11.685125 -5.7553987 -346.86571 0 1211900 -346.86575 -346.86575 -0.60787773 4.5952886 -6.0013213 -0.41760056 -346.86575 0 1212000 -346.86576 -346.86576 0.98803788 1.5933291 0.79326885 0.57751572 -346.86576 0 1212100 -346.86576 -346.86576 -0.27222448 0.56531189 0.06440956 -1.4463949 -346.86576 0 1212200 -346.86576 -346.86576 -0.32905444 -0.39515887 -0.19045696 -0.4015475 -346.86576 0 1212300 -346.86576 -346.86576 0.15994663 0.19888469 0.14877592 0.13217929 -346.86576 0 1212400 -346.86576 -346.86576 -0.11041572 -0.061164738 -0.084864331 -0.18521808 -346.86576 0 1212492 -346.86576 -346.86576 -0.0062611182 -0.018164693 0.010084245 -0.010702907 -346.86576 0 Loop time of 27.3587 on 1 procs for 763 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 = -346.862624438 -346.865756899 -346.865756899 Force two-norm initial, final = 1.0033 4.42404e-05 Force max component initial, final = 0.933368 2.22875e-05 Final line search alpha, max atom move = 1 2.22875e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.713 | 24.713 | 24.713 | 0.0 | 90.33 Neigh | 1.1559 | 1.1559 | 1.1559 | 0.0 | 4.23 Comm | 0.4178 | 0.4178 | 0.4178 | 0.0 | 1.53 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.01 Other | | 1.07 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1212492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212492 -346.98367 -346.98367 -210.89567 255.47585 33.620114 -921.78296 -346.98367 0 1212500 -346.98685 -346.98685 -22.735132 -66.038968 53.368962 -55.535391 -346.98685 0 1212600 -346.98831 -346.98831 40.357487 5.8729331 39.743297 75.456231 -346.98831 0 1212700 -346.98835 -346.98835 1.3519705 -3.0290261 3.3229073 3.7620303 -346.98835 0 1212800 -346.98835 -346.98835 -1.1278097 -2.4012574 -2.9209075 1.9387358 -346.98835 0 1212900 -346.98836 -346.98836 0.90745616 0.010382677 2.3035438 0.40844197 -346.98836 0 1213000 -346.98836 -346.98836 -0.060645432 0.10861738 0.10858948 -0.39914316 -346.98836 0 1213100 -346.98836 -346.98836 0.013311559 0.014471539 -0.059679743 0.085142881 -346.98836 0 1213200 -346.98836 -346.98836 -0.0012625644 0.0037563816 -0.013817028 0.0062729537 -346.98836 0 1213300 -346.98836 -346.98836 -1.0443193e-06 7.2408077e-07 -2.2146692e-06 -1.6423695e-06 -346.98836 0 1213400 -346.98836 -346.98836 3.9373391e-08 3.5694266e-08 -7.3902699e-08 1.5632861e-07 -346.98836 0 1213451 -346.98836 -346.98836 -7.1469421e-09 -1.8924407e-08 -8.5284573e-09 6.0120383e-09 -346.98836 0 Loop time of 34.2907 on 1 procs for 959 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 = -346.983670702 -346.988355874 -346.988355874 Force two-norm initial, final = 1.21354 2.75652e-11 Force max component initial, final = 1.13112 2.32121e-11 Final line search alpha, max atom move = 1 2.32121e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 90.38 Neigh | 1.2702 | 1.2702 | 1.2702 | 0.0 | 3.70 Comm | 0.57476 | 0.57476 | 0.57476 | 0.0 | 1.68 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.01 Other | | 1.45 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1213451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213451 -347.12577 -347.12577 -242.95928 282.09195 48.170749 -1059.1405 -347.12577 0 1213500 -347.13193 -347.13193 10.436249 27.448005 8.4587921 -4.5980508 -347.13193 0 1213600 -347.13211 -347.13211 7.7595401 1.8914039 6.7864418 14.600775 -347.13211 0 1213700 -347.13211 -347.13211 1.1395758 -2.4954282 1.1283184 4.7858371 -347.13211 0 1213800 -347.13211 -347.13211 0.49418182 1.2056837 1.3049234 -1.0280616 -347.13211 0 1213900 -347.13211 -347.13211 -0.15355176 -0.23730803 -0.23600945 0.012662207 -347.13211 0 1213974 -347.13211 -347.13211 0.0059886007 0.015722904 0.0080815794 -0.0058386811 -347.13211 0 Loop time of 18.5814 on 1 procs for 523 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 = -347.125769904 -347.132110427 -347.132110427 Force two-norm initial, final = 1.39166 2.35484e-05 Force max component initial, final = 1.29929 1.92783e-05 Final line search alpha, max atom move = 1 1.92783e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.686 | 16.686 | 16.686 | 0.0 | 89.80 Neigh | 0.67307 | 0.67307 | 0.67307 | 0.0 | 3.62 Comm | 0.40053 | 0.40053 | 0.40053 | 0.0 | 2.16 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0013993 | 0.0013993 | 0.0013993 | 0.0 | 0.01 Other | | 0.8205 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213974 -347.28607 -347.28607 -270.46338 291.57541 66.241983 -1169.2075 -347.28607 0 1214000 -347.29336 -347.29336 -6.5139746 20.684973 -29.296015 -10.930882 -347.29336 0 1214100 -347.29397 -347.29397 5.1222872 -7.6819495 29.923882 -6.8750705 -347.29397 0 1214200 -347.29399 -347.29399 -0.44341673 0.53089956 -1.7673687 -0.093781013 -347.29399 0 1214300 -347.29399 -347.29399 0.72386215 3.5951575 0.85063052 -2.2742015 -347.29399 0 1214400 -347.29399 -347.29399 -0.3960319 -0.53007862 0.14001945 -0.79803654 -347.29399 0 1214500 -347.29399 -347.29399 0.45533395 0.47124695 0.49144288 0.40331202 -347.29399 0 1214600 -347.29399 -347.29399 -0.23019491 -0.094774223 -0.44695171 -0.14885879 -347.29399 0 1214700 -347.29399 -347.29399 -0.021236183 -0.06315699 -0.042243014 0.041691456 -347.29399 0 1214800 -347.29399 -347.29399 -0.01363529 -0.084358118 0.030803238 0.012649011 -347.29399 0 1214900 -347.29399 -347.29399 2.3847896e-05 -2.3755681e-05 7.1055309e-05 2.4244059e-05 -347.29399 0 1215000 -347.29399 -347.29399 5.238679e-05 8.8862867e-05 7.4015983e-05 -5.7184797e-06 -347.29399 0 1215100 -347.29399 -347.29399 3.9130056e-08 -6.3604137e-07 5.9626731e-07 1.5716422e-07 -347.29399 0 1215158 -347.29399 -347.29399 -1.8421215e-11 -6.9773306e-09 2.8626923e-09 4.0593747e-09 -347.29399 0 Loop time of 39.9346 on 1 procs for 1184 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 = -347.286068674 -347.293987139 -347.293987139 Force two-norm initial, final = 1.53159 2.07543e-11 Force max component initial, final = 1.43384 8.55177e-12 Final line search alpha, max atom move = 1 8.55177e-12 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.373 | 36.373 | 36.373 | 0.0 | 91.08 Neigh | 1.0219 | 1.0219 | 1.0219 | 0.0 | 2.56 Comm | 0.77769 | 0.77769 | 0.77769 | 0.0 | 1.95 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.035635 | 0.035635 | 0.035635 | 0.0 | 0.09 Other | | 1.726 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215158 -347.4603 -347.4603 -287.81685 283.91433 92.924119 -1240.289 -347.4603 0 1215200 -347.46907 -347.46907 -6.8152558 19.731354 119.14986 -159.32698 -347.46907 0 1215300 -347.46945 -347.46945 -5.9669759 -10.496866 0.064008831 -7.4680702 -347.46945 0 1215400 -347.46947 -347.46947 1.4666141 -0.32888229 4.8462321 -0.11750756 -347.46947 0 1215500 -347.46947 -347.46947 0.98712631 0.86710995 1.4529078 0.64136117 -347.46947 0 1215600 -347.46947 -347.46947 1.0945532 1.7540053 1.4029607 0.12669377 -347.46947 0 1215700 -347.46947 -347.46947 -0.069148399 -0.15289061 -0.24333368 0.1887791 -347.46947 0 1215800 -347.46947 -347.46947 -0.0018947543 0.024825927 -0.003616805 -0.026893385 -347.46947 0 1215900 -347.46947 -347.46947 0.00072243441 0.0044553138 -0.036966563 0.034678553 -347.46947 0 1216000 -347.46947 -347.46947 0.00071253414 0.00094160984 0.0006874601 0.0005085325 -347.46947 0 1216100 -347.46947 -347.46947 0.00016785665 0.00018146212 4.5872761e-05 0.00027623507 -347.46947 0 1216162 -347.46947 -347.46947 4.1590839e-05 4.0087746e-05 6.1030542e-05 2.3654228e-05 -347.46947 0 Loop time of 34.048 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.460300706 -347.469471568 -347.469471568 Force two-norm initial, final = 1.62012 1.55865e-07 Force max component initial, final = 1.52045 7.47926e-08 Final line search alpha, max atom move = 1 7.47926e-08 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.528 | 30.528 | 30.528 | 0.0 | 89.66 Neigh | 1.3752 | 1.3752 | 1.3752 | 0.0 | 4.04 Comm | 0.61483 | 0.61483 | 0.61483 | 0.0 | 1.81 Output | 0.021077 | 0.021077 | 0.021077 | 0.0 | 0.06 Modify | 0.022794 | 0.022794 | 0.022794 | 0.0 | 0.07 Other | | 1.486 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 1216162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216162 -347.6424 -347.6424 -296.45755 252.61545 125.16174 -1267.1498 -347.6424 0 1216200 -347.65155 -347.65155 -82.60789 -136.70481 -43.518097 -67.600766 -347.65155 0 1216300 -347.65222 -347.65222 -2.7036855 0.82180224 2.1944257 -11.127285 -347.65222 0 1216400 -347.65223 -347.65223 3.1154698 0.16901613 8.726294 0.45109926 -347.65223 0 1216500 -347.65223 -347.65223 0.58171113 0.683009 0.83970391 0.22242046 -347.65223 0 1216600 -347.65223 -347.65223 0.020631675 -0.09162597 -0.011880054 0.16540105 -347.65223 0 1216700 -347.65223 -347.65223 -0.014676743 0.0045151696 0.015938969 -0.064484367 -347.65223 0 1216800 -347.65223 -347.65223 -0.028565679 -0.00050095889 0.0013733498 -0.086569429 -347.65223 0 1216900 -347.65223 -347.65223 -0.036148512 -0.035498107 -0.059009235 -0.013938193 -347.65223 0 1217000 -347.65223 -347.65223 0.0090019751 0.010468905 0.0055499631 0.010987057 -347.65223 0 1217100 -347.65223 -347.65223 -0.0016699959 -0.0031230544 0.00019973036 -0.0020866635 -347.65223 0 1217200 -347.65223 -347.65223 0.00013767867 0.00022699156 0.00013049475 5.5549713e-05 -347.65223 0 1217300 -347.65223 -347.65223 7.7516008e-09 -1.1252872e-07 -3.6839419e-07 5.0417771e-07 -347.65223 0 1217387 -347.65223 -347.65223 2.6914191e-09 -1.5161736e-09 1.7060537e-09 7.8843772e-09 -347.65223 0 Loop time of 40.6094 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.642395499 -347.652229952 -347.652229952 Force two-norm initial, final = 1.64961 1.10524e-11 Force max component initial, final = 1.55279 9.66344e-12 Final line search alpha, max atom move = 1 9.66344e-12 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.032 | 37.032 | 37.032 | 0.0 | 91.19 Neigh | 0.91031 | 0.91031 | 0.91031 | 0.0 | 2.24 Comm | 0.69594 | 0.69594 | 0.69594 | 0.0 | 1.71 Output | 0.020953 | 0.020953 | 0.020953 | 0.0 | 0.05 Modify | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.06 Other | | 1.927 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 95 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 : 1217387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217387 -347.82431 -347.82431 -291.46064 195.89795 164.23318 -1234.5131 -347.82431 0 1217400 -347.83151 -347.83151 -185.69241 -241.09236 -99.24807 -216.7368 -347.83151 0 1217500 -347.83368 -347.83368 -59.67479 -49.131847 -77.089145 -52.803379 -347.83368 0 1217600 -347.83392 -347.83392 -2.7561925 -3.1107202 -0.25099402 -4.9068633 -347.83392 0 1217700 -347.83392 -347.83392 -0.019529765 -0.12614941 0.2676369 -0.20007679 -347.83392 0 1217800 -347.83392 -347.83392 0.54541644 0.25313845 0.43071063 0.95240025 -347.83392 0 1217900 -347.83392 -347.83392 -0.15562958 -0.71549122 -0.2612199 0.50982239 -347.83392 0 1218000 -347.83392 -347.83392 0.12565838 0.083141811 0.10351051 0.19032283 -347.83392 0 1218100 -347.83392 -347.83392 0.08788959 0.12981931 -0.13760587 0.27145533 -347.83392 0 1218200 -347.83392 -347.83392 0.0091856843 0.018501047 -0.041602599 0.050658604 -347.83392 0 1218300 -347.83392 -347.83392 0.027924724 0.098778607 0.086034597 -0.10103903 -347.83392 0 1218400 -347.83392 -347.83392 0.0015801769 0.0023547357 0.0031485834 -0.00076278858 -347.83392 0 1218500 -347.83392 -347.83392 0.0013950669 0.0022153759 0.00032912449 0.0016407001 -347.83392 0 1218600 -347.83392 -347.83392 -0.00017793931 -0.0013343719 0.00058317805 0.00021737596 -347.83392 0 1218700 -347.83392 -347.83392 -0.00073689208 0.0027191416 -0.0012935577 -0.0036362602 -347.83392 0 1218800 -347.83392 -347.83392 -2.5709767e-05 -1.48546e-05 -2.1374757e-05 -4.0899944e-05 -347.83392 0 1218890 -347.83392 -347.83392 -2.009478e-07 3.407142e-08 1.1258926e-07 -7.4950409e-07 -347.83392 0 Loop time of 50.7319 on 1 procs for 1503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.824309225 -347.83392118 -347.83392118 Force two-norm initial, final = 1.60338 9.88491e-10 Force max component initial, final = 1.51223 9.18299e-10 Final line search alpha, max atom move = 1 9.18299e-10 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.098 | 46.098 | 46.098 | 0.0 | 90.87 Neigh | 1.685 | 1.685 | 1.685 | 0.0 | 3.32 Comm | 0.81101 | 0.81101 | 0.81101 | 0.0 | 1.60 Output | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.00 Modify | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.05 Other | | 2.113 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 190 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 : 1218890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218890 -347.99597 -347.99597 -272.01242 112.77788 212.72757 -1141.5427 -347.99597 0 1218900 -348.00211 -348.00211 45.584715 -224.26848 107.90628 253.11635 -348.00211 0 1219000 -348.00423 -348.00423 -24.088289 -61.937165 -41.601426 31.273722 -348.00423 0 1219100 -348.00438 -348.00438 1.9337189 -0.9514747 1.497523 5.2551084 -348.00438 0 1219200 -348.00439 -348.00439 0.034336626 -2.8797587 1.4909239 1.4918447 -348.00439 0 1219300 -348.00439 -348.00439 -0.22607755 -0.061097036 -0.038180523 -0.57895508 -348.00439 0 1219400 -348.00439 -348.00439 -0.46006881 -0.36818403 0.22050194 -1.2325243 -348.00439 0 1219500 -348.00439 -348.00439 0.23881947 0.38408966 0.43794692 -0.10557817 -348.00439 0 1219600 -348.00439 -348.00439 -0.096558191 -0.15311545 -0.13633673 -0.00022239112 -348.00439 0 1219700 -348.00439 -348.00439 0.068851097 0.041629829 0.20280409 -0.037880633 -348.00439 0 1219800 -348.00439 -348.00439 0.024488916 0.047869596 -0.010753291 0.036350442 -348.00439 0 1219900 -348.00439 -348.00439 -0.0084009415 0.05221251 -0.061153147 -0.016262187 -348.00439 0 1220000 -348.00439 -348.00439 -0.010527794 -0.025776261 -0.018478057 0.012670936 -348.00439 0 1220100 -348.00439 -348.00439 -0.025861363 -0.046609342 -0.032026422 0.0010516751 -348.00439 0 1220200 -348.00439 -348.00439 -0.0056941857 -0.019104864 0.0088813906 -0.0068590835 -348.00439 0 1220300 -348.00439 -348.00439 -0.0022263619 0.0073286564 -0.012934583 -0.0010731591 -348.00439 0 1220400 -348.00439 -348.00439 0.054834958 0.0722082 0.093463687 -0.0011670119 -348.00439 0 1220500 -348.00439 -348.00439 0.036416132 0.056052866 0.055808982 -0.0026134512 -348.00439 0 1220600 -348.00439 -348.00439 0.025569486 0.038432528 0.042512897 -0.0042369674 -348.00439 0 1220700 -348.00439 -348.00439 0.0063382564 -0.013599834 -0.04738159 0.079996194 -348.00439 0 1220800 -348.00439 -348.00439 -0.0064036533 -0.012300431 0.050984138 -0.057894666 -348.00439 0 1220900 -348.00439 -348.00439 0.0018235476 0.046752474 0.0050326153 -0.046314446 -348.00439 0 1221000 -348.00439 -348.00439 -0.00092218225 0.0046889468 -0.011852382 0.004396888 -348.00439 0 1221100 -348.00439 -348.00439 0.055404446 0.0041250201 0.14377761 0.018310707 -348.00439 0 1221200 -348.00439 -348.00439 0.046959976 0.068489192 0.07984223 -0.0074514935 -348.00439 0 1221238 -348.00439 -348.00439 -0.022874234 -0.055214384 -0.051067075 0.037658757 -348.00439 0 Loop time of 77.369 on 1 procs for 2348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.995974911 -348.004386786 -348.004386786 Force two-norm initial, final = 1.48436 0.000103277 Force max component initial, final = 1.39785 6.75798e-05 Final line search alpha, max atom move = 1 6.75798e-05 Iterations, force evaluations = 2348 4696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.523 | 70.523 | 70.523 | 0.0 | 91.15 Neigh | 1.9288 | 1.9288 | 1.9288 | 0.0 | 2.49 Comm | 1.4525 | 1.4525 | 1.4525 | 0.0 | 1.88 Output | 0.021358 | 0.021358 | 0.021358 | 0.0 | 0.03 Modify | 0.0051811 | 0.0051811 | 0.0051811 | 0.0 | 0.01 Other | | 3.438 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 195 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 : 1221238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221238 -348.1462 -348.1462 -234.459 7.8055416 266.29339 -977.47593 -348.1462 0 1221300 -348.1523 -348.1523 3.7904963 3.163658 1.6342428 6.573588 -348.1523 0 1221400 -348.15254 -348.15254 2.065496 2.5209906 2.9542046 0.72129285 -348.15254 0 1221500 -348.15255 -348.15255 -1.2343069 -0.7045959 -3.7991715 0.80084678 -348.15255 0 1221600 -348.15255 -348.15255 -0.080357093 -0.18221995 -0.086796789 0.027945457 -348.15255 0 1221700 -348.15255 -348.15255 -0.65775204 -1.3290072 -1.1628919 0.51864297 -348.15255 0 1221800 -348.15255 -348.15255 0.29930299 -0.063205877 0.7002133 0.26090155 -348.15255 0 1221900 -348.15255 -348.15255 0.02377138 -0.095731171 -0.13535257 0.30239788 -348.15255 0 1222000 -348.15255 -348.15255 -0.0079353694 0.020574776 0.021137997 -0.065518881 -348.15255 0 1222100 -348.15255 -348.15255 -0.0038674393 -0.011270097 -0.011715109 0.011382888 -348.15255 0 1222200 -348.15255 -348.15255 -0.0036623765 -0.006576767 -0.0051978767 0.00078751425 -348.15255 0 1222300 -348.15255 -348.15255 0.00029576958 0.00028850751 0.0003235152 0.00027528603 -348.15255 0 1222400 -348.15255 -348.15255 1.7833282e-06 2.7102039e-06 7.8766284e-07 1.8521179e-06 -348.15255 0 1222500 -348.15255 -348.15255 1.2070786e-08 3.3446786e-08 2.2649191e-08 -1.9883619e-08 -348.15255 0 1222526 -348.15255 -348.15255 2.9341317e-08 4.5965096e-08 1.6289049e-08 2.5769806e-08 -348.15255 0 Loop time of 42.6506 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.146204428 -348.152547009 -348.152547009 Force two-norm initial, final = 1.28872 7.40535e-11 Force max component initial, final = 1.19657 5.62485e-11 Final line search alpha, max atom move = 1 5.62485e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.03 | 39.03 | 39.03 | 0.0 | 91.51 Neigh | 1.0166 | 1.0166 | 1.0166 | 0.0 | 2.38 Comm | 0.78762 | 0.78762 | 0.78762 | 0.0 | 1.85 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0027921 | 0.0027921 | 0.0027921 | 0.0 | 0.01 Other | | 1.813 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 1222526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222526 -348.26432 -348.26432 -183.5642 -114.13228 321.46969 -758.03 -348.26432 0 1222600 -348.26804 -348.26804 -37.863885 -24.707528 -15.592151 -73.291978 -348.26804 0 1222700 -348.26822 -348.26822 -10.368451 -0.17964632 -23.523065 -7.4026414 -348.26822 0 1222800 -348.26823 -348.26823 -0.23893097 -0.12652044 1.4996591 -2.0899316 -348.26823 0 1222900 -348.26823 -348.26823 0.57664493 0.88492626 0.40612309 0.43888542 -348.26823 0 1223000 -348.26823 -348.26823 -0.31206485 -0.54029239 -0.70022227 0.30432012 -348.26823 0 1223100 -348.26823 -348.26823 -0.12985086 -0.10072586 -0.2211089 -0.06771782 -348.26823 0 1223200 -348.26823 -348.26823 0.066607534 0.085102232 0.099164137 0.015556235 -348.26823 0 1223300 -348.26823 -348.26823 -0.0022538212 0.026564321 0.0024678303 -0.035793615 -348.26823 0 1223400 -348.26823 -348.26823 0.0012056753 0.00073364343 0.00078647785 0.0020969048 -348.26823 0 1223500 -348.26823 -348.26823 0.00061658997 0.00097618125 0.00061151664 0.00026207201 -348.26823 0 1223600 -348.26823 -348.26823 -1.9879645e-06 3.5183634e-05 4.3157644e-05 -8.4305172e-05 -348.26823 0 1223666 -348.26823 -348.26823 -1.9028471e-09 1.3549867e-09 -5.9079256e-09 -1.1556023e-09 -348.26823 0 Loop time of 38.269 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.264316404 -348.268226933 -348.268226933 Force two-norm initial, final = 1.05373 1.73401e-11 Force max component initial, final = 0.927691 7.22738e-12 Final line search alpha, max atom move = 1 7.22738e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.247 | 34.247 | 34.247 | 0.0 | 89.49 Neigh | 1.3782 | 1.3782 | 1.3782 | 0.0 | 3.60 Comm | 0.69025 | 0.69025 | 0.69025 | 0.0 | 1.80 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0025156 | 0.0025156 | 0.0025156 | 0.0 | 0.01 Other | | 1.95 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 156 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 : 1223666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223666 -348.34256 -348.34256 -121.97762 -239.30319 369.05337 -495.68304 -348.34256 0 1223700 -348.34418 -348.34418 -18.327845 -39.374038 6.4530921 -22.06259 -348.34418 0 1223800 -348.34433 -348.34433 -15.384864 -2.2594791 -20.772193 -23.12292 -348.34433 0 1223900 -348.34434 -348.34434 -0.14218029 0.38124761 -0.48083221 -0.32695626 -348.34434 0 1224000 -348.34434 -348.34434 -0.33086979 -0.57712642 0.2247279 -0.64021084 -348.34434 0 1224100 -348.34434 -348.34434 -0.049632631 0.042266201 -0.10776873 -0.083395361 -348.34434 0 1224200 -348.34434 -348.34434 -0.10713487 -0.22607789 0.016603814 -0.11193053 -348.34434 0 1224300 -348.34434 -348.34434 0.0004358372 -0.010964525 0.030889396 -0.01861736 -348.34434 0 1224400 -348.34434 -348.34434 -0.00023499678 0.0013629306 0.0070757351 -0.0091436561 -348.34434 0 1224500 -348.34434 -348.34434 3.3988527e-07 -1.4180846e-06 2.0002869e-06 4.3745353e-07 -348.34434 0 1224600 -348.34434 -348.34434 -3.3829768e-08 -1.3184827e-07 9.3161094e-08 -6.2802126e-08 -348.34434 0 1224700 -348.34434 -348.34434 -4.7286249e-09 -1.788803e-08 1.6745285e-09 2.0276264e-09 -348.34434 0 1224710 -348.34434 -348.34434 -2.3616928e-09 -7.309565e-10 -1.4632104e-09 -4.8909114e-09 -348.34434 0 Loop time of 34.5521 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.342559015 -348.3443362 -348.3443362 Force two-norm initial, final = 0.831225 7.14133e-12 Force max component initial, final = 0.606506 5.98511e-12 Final line search alpha, max atom move = 1 5.98511e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.87 | 31.87 | 31.87 | 0.0 | 92.24 Neigh | 0.80285 | 0.80285 | 0.80285 | 0.0 | 2.32 Comm | 0.54481 | 0.54481 | 0.54481 | 0.0 | 1.58 Output | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.07 Other | | 1.311 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224710 -348.37825 -348.37825 -54.362016 -350.99552 409.21163 -221.30215 -348.37825 0 1224800 -348.37875 -348.37875 -1.1704058 1.2911383 4.7779972 -9.5803529 -348.37875 0 1224900 -348.37875 -348.37875 0.19826295 1.749346 -3.5008777 2.3463206 -348.37875 0 1225000 -348.37875 -348.37875 0.19664643 0.031065054 0.27451294 0.28436131 -348.37875 0 1225100 -348.37875 -348.37875 0.0029705346 0.044933276 0.118845 -0.15486668 -348.37875 0 1225200 -348.37875 -348.37875 0.045419497 0.25195154 0.10782137 -0.22351442 -348.37875 0 1225300 -348.37875 -348.37875 0.036287105 0.088782147 0.017472634 0.0026065348 -348.37875 0 1225400 -348.37875 -348.37875 0.046665945 0.036896052 0.026299557 0.076802224 -348.37875 0 1225500 -348.37875 -348.37875 0.00047899392 0.0017170586 0.00075083125 -0.0010309081 -348.37875 0 1225600 -348.37875 -348.37875 0.00018798514 0.0009642793 -0.0027655288 0.0023652049 -348.37875 0 1225678 -348.37875 -348.37875 -0.00014162659 0.0014843445 -0.0011120128 -0.00079721146 -348.37875 0 Loop time of 31.7966 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.378253469 -348.378753746 -348.378753746 Force two-norm initial, final = 0.71818 3.5192e-06 Force max component initial, final = 0.500639 1.81633e-06 Final line search alpha, max atom move = 1 1.81633e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.281 | 29.281 | 29.281 | 0.0 | 92.09 Neigh | 0.54491 | 0.54491 | 0.54491 | 0.0 | 1.71 Comm | 0.52456 | 0.52456 | 0.52456 | 0.0 | 1.65 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.042828 | 0.042828 | 0.042828 | 0.0 | 0.13 Other | | 1.403 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1225678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225678 -348.37465 -348.37465 4.6430362 -442.58062 429.22758 27.282139 -348.37465 0 1225700 -348.37485 -348.37485 -0.14104362 -1.4838047 1.5810188 -0.52034491 -348.37485 0 1225800 -348.37486 -348.37486 -0.78509482 -0.54256043 -0.10540696 -1.7073171 -348.37486 0 1225900 -348.37486 -348.37486 -0.88282556 0.93251724 -1.5409842 -2.0400098 -348.37486 0 1226000 -348.37486 -348.37486 0.14443858 -1.3391039 -0.10112229 1.8735419 -348.37486 0 1226100 -348.37486 -348.37486 0.026335764 0.061137328 0.052762954 -0.034892991 -348.37486 0 1226200 -348.37486 -348.37486 -0.018896828 0.060493816 -0.010148916 -0.10703538 -348.37486 0 1226251 -348.37486 -348.37486 -0.003091859 0.014122567 -0.0012563125 -0.022141831 -348.37486 0 Loop time of 18.6022 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.374651954 -348.374857636 -348.374857636 Force two-norm initial, final = 0.755438 3.81235e-05 Force max component initial, final = 0.541434 2.70871e-05 Final line search alpha, max atom move = 1 2.70871e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.519 | 17.519 | 17.519 | 0.0 | 94.18 Neigh | 0.079363 | 0.079363 | 0.079363 | 0.0 | 0.43 Comm | 0.29788 | 0.29788 | 0.29788 | 0.0 | 1.60 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012147 | 0.0012147 | 0.0012147 | 0.0 | 0.01 Other | | 0.7044 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226251 -348.33992 -348.33992 56.161741 -493.05438 430.00925 231.53036 -348.33992 0 1226300 -348.34045 -348.34045 -0.39428047 4.3880699 1.0215004 -6.5924118 -348.34045 0 1226400 -348.34047 -348.34047 -0.68882005 -1.1476491 -0.6948163 -0.22399477 -348.34047 0 1226500 -348.34047 -348.34047 -0.53818602 -0.72954325 -0.90777834 0.022763533 -348.34047 0 1226600 -348.34047 -348.34047 0.31363263 0.20991458 0.4639352 0.2670481 -348.34047 0 1226683 -348.34047 -348.34047 0.012998935 -0.073914865 -0.012475802 0.12538747 -348.34047 0 Loop time of 14.5564 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.339916982 -348.34047442 -348.34047442 Force two-norm initial, final = 0.85343 0.000180089 Force max component initial, final = 0.603184 0.000153386 Final line search alpha, max atom move = 1 0.000153386 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.025 | 13.025 | 13.025 | 0.0 | 89.48 Neigh | 0.71421 | 0.71421 | 0.71421 | 0.0 | 4.91 Comm | 0.32444 | 0.32444 | 0.32444 | 0.0 | 2.23 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.01 Other | | 0.4913 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1226683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226683 -348.28471 -348.28471 89.964358 -506.46397 407.2407 369.11634 -348.28471 0 1226700 -348.28564 -348.28564 -101.59558 -170.98235 -112.89973 -20.904663 -348.28564 0 1226800 -348.28577 -348.28577 -13.064384 -19.755448 -15.455948 -3.9817544 -348.28577 0 1226900 -348.28577 -348.28577 -1.7127323 -1.1064564 -2.8789311 -1.1528096 -348.28577 0 1227000 -348.28577 -348.28577 -0.0011525435 -0.029864811 0.060206088 -0.033798907 -348.28577 0 1227100 -348.28577 -348.28577 -0.045995072 0.019250919 -0.065307921 -0.091928214 -348.28577 0 1227174 -348.28577 -348.28577 0.0063678441 0.0085640524 0.0069889374 0.0035505424 -348.28577 0 Loop time of 16.6756 on 1 procs for 491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.284710225 -348.285774182 -348.285774182 Force two-norm initial, final = 0.924381 1.68692e-05 Force max component initial, final = 0.619623 1.04822e-05 Final line search alpha, max atom move = 1 1.04822e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.213 | 15.213 | 15.213 | 0.0 | 91.23 Neigh | 0.62862 | 0.62862 | 0.62862 | 0.0 | 3.77 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 1.00 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.6649 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1227174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227174 -348.21988 -348.21988 108.89249 -479.18789 368.77958 437.08579 -348.21988 0 1227200 -348.22113 -348.22113 -5.7597865 5.4908895 -27.076745 4.3064965 -348.22113 0 1227300 -348.22124 -348.22124 -12.566742 -7.0658031 -13.570745 -17.063679 -348.22124 0 1227400 -348.22124 -348.22124 -0.40367674 0.16812898 -0.46620005 -0.91295915 -348.22124 0 1227500 -348.22124 -348.22124 0.064874159 -0.43769488 0.36905541 0.26326195 -348.22124 0 1227600 -348.22124 -348.22124 0.10951348 0.33148793 -0.10248921 0.099541713 -348.22124 0 1227700 -348.22124 -348.22124 0.0025118711 -0.0084601442 0.0004123522 0.015583405 -348.22124 0 1227800 -348.22124 -348.22124 0.00017542508 -0.00046794643 0.00026464438 0.00072957728 -348.22124 0 1227900 -348.22124 -348.22124 -4.6817155e-05 -5.6798066e-05 -5.5658525e-05 -2.7994875e-05 -348.22124 0 1227975 -348.22124 -348.22124 -6.5241266e-09 9.9927086e-10 -9.825294e-09 -1.0746357e-08 -348.22124 0 Loop time of 26.2865 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.219876605 -348.221242771 -348.221242771 Force two-norm initial, final = 0.926758 3.24358e-11 Force max component initial, final = 0.586304 1.31473e-11 Final line search alpha, max atom move = 1 1.31473e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.247 | 24.247 | 24.247 | 0.0 | 92.24 Neigh | 0.59203 | 0.59203 | 0.59203 | 0.0 | 2.25 Comm | 0.22459 | 0.22459 | 0.22459 | 0.0 | 0.85 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 1.22 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227975 -348.15491 -348.15491 110.94724 -425.26549 315.226 442.88121 -348.15491 0 1228000 -348.15615 -348.15615 -9.0188356 33.554353 -16.47668 -44.13418 -348.15615 0 1228100 -348.15625 -348.15625 -2.5883052 -6.3928163 5.6451788 -7.0172782 -348.15625 0 1228200 -348.15625 -348.15625 0.13391868 0.96549 -1.8024245 1.2386906 -348.15625 0 1228300 -348.15625 -348.15625 -0.05742145 0.053336315 0.045601381 -0.27120204 -348.15625 0 1228400 -348.15625 -348.15625 0.018659929 -0.013707469 0.0085640461 0.061123209 -348.15625 0 1228500 -348.15625 -348.15625 0.050875992 0.055652901 0.042891926 0.054083149 -348.15625 0 1228551 -348.15625 -348.15625 -0.010512943 0.0034144337 -0.012601693 -0.022351569 -348.15625 0 Loop time of 19.2034 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.15491288 -348.156249102 -348.156249102 Force two-norm initial, final = 0.859759 4.02634e-05 Force max component initial, final = 0.541941 2.73486e-05 Final line search alpha, max atom move = 1 2.73486e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.601 | 17.601 | 17.601 | 0.0 | 91.65 Neigh | 0.54282 | 0.54282 | 0.54282 | 0.0 | 2.83 Comm | 0.34407 | 0.34407 | 0.34407 | 0.0 | 1.79 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.7142 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 1228551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228551 -348.09735 -348.09735 98.258578 -350.139 249.48442 395.43031 -348.09735 0 1228600 -348.09836 -348.09836 3.2478114 7.7697244 0.45790181 1.515808 -348.09836 0 1228700 -348.09838 -348.09838 0.74422177 0.87903671 1.0323216 0.32130703 -348.09838 0 1228800 -348.09838 -348.09838 -0.17143171 -0.046997233 -0.32323169 -0.1440662 -348.09838 0 1228900 -348.09838 -348.09838 -2.978035e-05 0.0001308638 0.045640298 -0.045860503 -348.09838 0 1229000 -348.09838 -348.09838 0.053011755 0.073903027 -0.0014125283 0.086544765 -348.09838 0 1229100 -348.09838 -348.09838 -0.00033846505 -0.00073213002 0.014680727 -0.014963992 -348.09838 0 1229200 -348.09838 -348.09838 -2.6416097e-08 -1.4327532e-06 5.80847e-07 7.7265794e-07 -348.09838 0 1229300 -348.09838 -348.09838 8.7890791e-08 1.0260044e-07 1.3398218e-07 2.7089756e-08 -348.09838 0 1229317 -348.09838 -348.09838 3.6686745e-09 3.1644015e-08 -1.8070139e-08 -2.5678521e-09 -348.09838 0 Loop time of 25.1914 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.097345655 -348.098384105 -348.098384105 Force two-norm initial, final = 0.72906 7.5776e-11 Force max component initial, final = 0.483931 3.87386e-11 Final line search alpha, max atom move = 1 3.87386e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.277 | 23.277 | 23.277 | 0.0 | 92.40 Neigh | 0.4304 | 0.4304 | 0.4304 | 0.0 | 1.71 Comm | 0.42467 | 0.42467 | 0.42467 | 0.0 | 1.69 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 1.057 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1229317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229317 -348.05263 -348.05263 77.051167 -258.69685 181.46795 308.38239 -348.05263 0 1229400 -348.05326 -348.05326 -5.5585858 -4.7438899 -6.1893523 -5.7425153 -348.05326 0 1229500 -348.05326 -348.05326 0.48492342 0.13533659 0.39744896 0.92198471 -348.05326 0 1229600 -348.05326 -348.05326 -0.2510427 -0.12258317 -0.47926088 -0.15128404 -348.05326 0 1229700 -348.05326 -348.05326 -0.095839843 -0.14942344 0.01958367 -0.15767976 -348.05326 0 1229800 -348.05326 -348.05326 -0.0081975524 -0.043075384 0.055688719 -0.037205992 -348.05326 0 1229860 -348.05326 -348.05326 0.00053406267 -0.0029027035 -0.0066203989 0.01112529 -348.05326 0 Loop time of 18.4024 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.052630192 -348.053263265 -348.053263265 Force two-norm initial, final = 0.551838 1.79605e-05 Force max component initial, final = 0.377439 1.36156e-05 Final line search alpha, max atom move = 1 1.36156e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.61 | 16.61 | 16.61 | 0.0 | 90.26 Neigh | 0.7731 | 0.7731 | 0.7731 | 0.0 | 4.20 Comm | 0.26572 | 0.26572 | 0.26572 | 0.0 | 1.44 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.7522 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 1229860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229860 -348.02442 -348.02442 47.91553 -159.23972 109.6868 193.29951 -348.02442 0 1229900 -348.02466 -348.02466 -3.2543123 -1.6308034 -8.2386684 0.10653472 -348.02466 0 1230000 -348.02467 -348.02467 -1.1184803 0.56004628 -3.1203703 -0.79511688 -348.02467 0 1230100 -348.02467 -348.02467 -0.39006378 -0.063964094 -1.0744856 -0.031741684 -348.02467 0 1230200 -348.02467 -348.02467 0.43546069 0.64367983 0.40603843 0.25666382 -348.02467 0 1230300 -348.02467 -348.02467 0.041578463 0.33936036 -0.1850427 -0.029582269 -348.02467 0 1230400 -348.02467 -348.02467 -0.0049055534 -0.024250316 0.015770224 -0.0062365686 -348.02467 0 1230500 -348.02467 -348.02467 0.003263181 0.028574557 0.00081822473 -0.019603238 -348.02467 0 1230559 -348.02467 -348.02467 0.011289512 0.016831215 0.0089300545 0.0081072666 -348.02467 0 Loop time of 23.2892 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.024415766 -348.024669582 -348.024669582 Force two-norm initial, final = 0.342171 2.55954e-05 Force max component initial, final = 0.236602 2.06047e-05 Final line search alpha, max atom move = 1 2.06047e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.375 | 21.375 | 21.375 | 0.0 | 91.78 Neigh | 0.44857 | 0.44857 | 0.44857 | 0.0 | 1.93 Comm | 0.43921 | 0.43921 | 0.43921 | 0.0 | 1.89 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0015814 | 0.0015814 | 0.0015814 | 0.0 | 0.01 Other | | 1.025 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230559 -348.01475 -348.01475 18.153136 -51.118424 37.460101 68.11773 -348.01475 0 1230600 -348.01479 -348.01479 1.6253773 2.3311872 6.1939377 -3.6489932 -348.01479 0 1230700 -348.01479 -348.01479 1.1047962 1.2970429 1.2136579 0.80368782 -348.01479 0 1230800 -348.01479 -348.01479 -0.20501696 -0.093926921 -0.60068314 0.079559179 -348.01479 0 1230900 -348.01479 -348.01479 -0.031934028 -0.11013508 0.1266247 -0.1122917 -348.01479 0 1231000 -348.01479 -348.01479 -0.0026476805 -0.0038243863 -0.0087930776 0.0046744223 -348.01479 0 1231011 -348.01479 -348.01479 -0.004089536 -0.0025474249 -0.0034902211 -0.0062309622 -348.01479 0 Loop time of 14.5553 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.014754219 -348.014792617 -348.014792617 Force two-norm initial, final = 0.117224 1.2495e-05 Force max component initial, final = 0.0833813 7.6271e-06 Final line search alpha, max atom move = 1 7.6271e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 92.82 Neigh | 0.089773 | 0.089773 | 0.089773 | 0.0 | 0.62 Comm | 0.2178 | 0.2178 | 0.2178 | 0.0 | 1.50 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.021346 | 0.021346 | 0.021346 | 0.0 | 0.15 Other | | 0.7156 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 1231011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231011 -348.02437 -348.02437 -16.945706 49.30141 -35.206114 -64.932413 -348.02437 0 1231100 -348.02441 -348.02441 -0.47696664 -0.57008834 0.17122681 -1.0320384 -348.02441 0 1231200 -348.02441 -348.02441 -0.53842356 -0.85600502 -0.88599335 0.12672768 -348.02441 0 1231300 -348.02441 -348.02441 0.22339653 0.16596005 0.34449991 0.15972963 -348.02441 0 1231373 -348.02441 -348.02441 0.033914796 0.02418171 0.0074992081 0.070063469 -348.02441 0 Loop time of 12.0403 on 1 procs for 362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.024372576 -348.024408224 -348.024408224 Force two-norm initial, final = 0.111899 9.78962e-05 Force max component initial, final = 0.0794839 8.57657e-05 Final line search alpha, max atom move = 1 8.57657e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 91.20 Neigh | 0.33102 | 0.33102 | 0.33102 | 0.0 | 2.75 Comm | 0.16811 | 0.16811 | 0.16811 | 0.0 | 1.40 Output | 0.016477 | 0.016477 | 0.016477 | 0.0 | 0.14 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.5437 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 1231373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231373 -348.05256 -348.05256 -46.254329 155.17323 -105.9733 -187.96291 -348.05256 0 1231400 -348.05279 -348.05279 0.37748111 -6.4667471 1.3621299 6.2370605 -348.05279 0 1231500 -348.0528 -348.0528 -0.29246313 0.22546815 -0.32715727 -0.77570029 -348.0528 0 1231600 -348.0528 -348.0528 -0.36942064 -0.32261447 -0.60774469 -0.17790277 -348.0528 0 1231700 -348.0528 -348.0528 0.026667958 0.16878965 -0.083770846 -0.0050149255 -348.0528 0 1231800 -348.0528 -348.0528 0.069738857 0.042217862 0.075020036 0.091978673 -348.0528 0 1231900 -348.0528 -348.0528 0.002424374 -0.0045234747 0.0061088544 0.0056877424 -348.0528 0 1232000 -348.0528 -348.0528 -0.00035531508 2.8598471e-05 -0.0022614301 0.0011668863 -348.0528 0 1232100 -348.0528 -348.0528 -9.1303958e-07 8.3865315e-06 -1.0174772e-05 -9.5087874e-07 -348.0528 0 1232200 -348.0528 -348.0528 1.2949783e-08 7.0712561e-09 4.2566714e-09 2.7521422e-08 -348.0528 0 1232300 -348.0528 -348.0528 9.1036471e-09 -1.3784354e-08 3.7896753e-08 3.1985426e-09 -348.0528 0 1232354 -348.0528 -348.0528 2.5468659e-09 2.518509e-09 3.4495269e-09 1.6725617e-09 -348.0528 0 Loop time of 31.9518 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 = -348.052561347 -348.052804987 -348.052804987 Force two-norm initial, final = 0.332577 6.16115e-12 Force max component initial, final = 0.230082 4.22253e-12 Final line search alpha, max atom move = 1 4.22253e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.979 | 29.979 | 29.979 | 0.0 | 93.83 Neigh | 0.30518 | 0.30518 | 0.30518 | 0.0 | 0.96 Comm | 0.4032 | 0.4032 | 0.4032 | 0.0 | 1.26 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.042845 | 0.042845 | 0.042845 | 0.0 | 0.13 Other | | 1.221 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232354 -348.09721 -348.09721 -75.857004 249.84081 -175.52571 -301.88611 -348.09721 0 1232400 -348.0978 -348.0978 -9.7717872 -11.547356 0.045693181 -17.813699 -348.0978 0 1232500 -348.09782 -348.09782 -2.1678513 -0.22594824 -3.4665061 -2.8110997 -348.09782 0 1232600 -348.09782 -348.09782 1.5199408 3.108985 2.0784623 -0.62762496 -348.09782 0 1232700 -348.09782 -348.09782 -0.46500162 -0.46875535 0.37412747 -1.300377 -348.09782 0 1232800 -348.09782 -348.09782 0.19189953 0.10354403 0.43474547 0.037409103 -348.09782 0 1232900 -348.09782 -348.09782 0.16540072 0.11405284 0.12293186 0.25921747 -348.09782 0 1233000 -348.09782 -348.09782 0.068397871 0.034224894 0.039735545 0.13123317 -348.09782 0 1233100 -348.09782 -348.09782 0.041596434 0.044373515 0.062174829 0.018240958 -348.09782 0 1233166 -348.09782 -348.09782 0.045089973 0.032994969 0.037267978 0.065006974 -348.09782 0 Loop time of 26.8424 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.097213416 -348.097824172 -348.097824172 Force two-norm initial, final = 0.536557 0.000102797 Force max component initial, final = 0.369514 7.95755e-05 Final line search alpha, max atom move = 1 7.95755e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 91.40 Neigh | 0.5432 | 0.5432 | 0.5432 | 0.0 | 2.02 Comm | 0.48954 | 0.48954 | 0.48954 | 0.0 | 1.82 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.01 Other | | 1.274 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1233166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233166 -348.15471 -348.15471 -95.917095 337.57929 -241.56385 -383.76672 -348.15471 0 1233200 -348.15565 -348.15565 -30.589155 42.398633 -75.973745 -58.192354 -348.15565 0 1233300 -348.15571 -348.15571 -0.82241507 -0.2560006 0.10816784 -2.3194125 -348.15571 0 1233400 -348.15571 -348.15571 -0.098695954 1.2968102 -0.12347942 -1.4694186 -348.15571 0 1233500 -348.15572 -348.15572 0.60006589 0.98834093 0.29140121 0.52045553 -348.15572 0 1233600 -348.15572 -348.15572 0.015528302 -0.021556201 0.018741053 0.049400055 -348.15572 0 1233700 -348.15572 -348.15572 0.0023613501 -0.051499241 0.00088358681 0.057699704 -348.15572 0 1233800 -348.15572 -348.15572 0.01238964 0.033607457 -0.0017313049 0.0052927676 -348.15572 0 1233900 -348.15572 -348.15572 0.014143367 0.002290734 0.01955429 0.020585077 -348.15572 0 1234000 -348.15572 -348.15572 0.0097043471 0.0042720728 0.043184836 -0.018343867 -348.15572 0 1234100 -348.15572 -348.15572 0.0017026285 -0.000208728 0.0027349755 0.0025816379 -348.15572 0 1234162 -348.15572 -348.15572 0.00035462493 0.00047200746 -0.0007878065 0.0013796738 -348.15572 0 Loop time of 32.5926 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.154705221 -348.155715197 -348.155715197 Force two-norm initial, final = 0.705541 2.58751e-06 Force max component initial, final = 0.469706 1.68876e-06 Final line search alpha, max atom move = 1 1.68876e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.276 | 30.276 | 30.276 | 0.0 | 92.89 Neigh | 0.37604 | 0.37604 | 0.37604 | 0.0 | 1.15 Comm | 0.59693 | 0.59693 | 0.59693 | 0.0 | 1.83 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0021257 | 0.0021257 | 0.0021257 | 0.0 | 0.01 Other | | 1.341 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1234162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234162 -348.21959 -348.21959 -106.59556 409.85075 -301.24838 -428.38904 -348.21959 0 1234200 -348.22075 -348.22075 -8.5342033 -26.368609 9.1182551 -8.3522564 -348.22075 0 1234300 -348.22089 -348.22089 -4.9606526 -2.3062274 -4.0731862 -8.5025442 -348.22089 0 1234400 -348.22089 -348.22089 0.53701558 0.86015081 2.7481783 -1.9972823 -348.22089 0 1234500 -348.22089 -348.22089 0.53332947 0.16895003 0.7632663 0.66777207 -348.22089 0 1234600 -348.22089 -348.22089 0.091959124 0.14207285 0.066552639 0.067251886 -348.22089 0 1234700 -348.22089 -348.22089 -0.0063025679 -0.017231013 0.018574378 -0.020251068 -348.22089 0 1234800 -348.22089 -348.22089 -0.0083113918 -0.011137958 -0.0052170032 -0.0085792145 -348.22089 0 1234900 -348.22089 -348.22089 -0.00028481319 3.1790125e-07 -0.00015962128 -0.00069513619 -348.22089 0 1234980 -348.22089 -348.22089 -1.9860797e-06 -2.6144169e-05 2.3485649e-05 -3.299719e-06 -348.22089 0 Loop time of 27.4683 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.219591341 -348.220888271 -348.220888271 Force two-norm initial, final = 0.828425 4.58682e-08 Force max component initial, final = 0.524267 3.1983e-08 Final line search alpha, max atom move = 1 3.1983e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.839 | 24.839 | 24.839 | 0.0 | 90.43 Neigh | 0.85733 | 0.85733 | 0.85733 | 0.0 | 3.12 Comm | 0.41739 | 0.41739 | 0.41739 | 0.0 | 1.52 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.01 Other | | 1.352 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1234980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234980 -348.28446 -348.28446 -105.63005 462.24608 -352.85695 -426.27927 -348.28446 0 1235000 -348.28563 -348.28563 -20.8192 -60.473502 27.632656 -29.616753 -348.28563 0 1235100 -348.28579 -348.28579 3.8112222 -0.45377435 9.8726982 2.0147428 -348.28579 0 1235200 -348.28579 -348.28579 -0.75121735 -1.1635226 -0.1984278 -0.89170165 -348.28579 0 1235300 -348.28579 -348.28579 0.2257295 0.64405789 -0.56059668 0.59372728 -348.28579 0 1235400 -348.28579 -348.28579 -0.084537141 -0.061762761 -0.03339846 -0.1584502 -348.28579 0 1235500 -348.28579 -348.28579 -0.0006783142 -0.0024491092 -0.00080405399 0.0012182206 -348.28579 0 1235600 -348.28579 -348.28579 -0.00031348436 -0.0034035788 -0.003193032 0.0056561578 -348.28579 0 1235700 -348.28579 -348.28579 -9.4970795e-08 -1.3135456e-06 -1.4028313e-05 1.5056947e-05 -348.28579 0 1235800 -348.28579 -348.28579 2.7729089e-08 -1.1323887e-08 2.0150512e-08 7.4360643e-08 -348.28579 0 1235805 -348.28579 -348.28579 4.7912815e-09 1.0128431e-08 9.3326736e-09 -5.0872606e-09 -348.28579 0 Loop time of 27.4769 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.28445693 -348.285789823 -348.285789823 Force two-norm initial, final = 0.895649 3.62621e-11 Force max component initial, final = 0.565638 1.23885e-11 Final line search alpha, max atom move = 1 1.23885e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.049 | 25.049 | 25.049 | 0.0 | 91.16 Neigh | 0.60825 | 0.60825 | 0.60825 | 0.0 | 2.21 Comm | 0.39091 | 0.39091 | 0.39091 | 0.0 | 1.42 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.01 Other | | 1.426 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1235805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235805 -348.33999 -348.33999 -88.392454 488.50732 -393.92615 -359.75853 -348.33999 0 1235900 -348.34103 -348.34103 -3.1465867 -0.054177797 2.9471821 -12.332764 -348.34103 0 1236000 -348.34104 -348.34104 -1.9048768 -2.7631128 -0.91046721 -2.0410504 -348.34104 0 1236100 -348.34104 -348.34104 0.008611691 0.49024849 -0.17080426 -0.29360916 -348.34104 0 1236200 -348.34104 -348.34104 0.11095881 0.52471712 -0.10409682 -0.087743882 -348.34104 0 1236300 -348.34104 -348.34104 -0.091294245 -0.17830316 0.21564376 -0.31122334 -348.34104 0 1236400 -348.34104 -348.34104 -0.12166567 0.0064631155 -0.21419107 -0.15726906 -348.34104 0 1236500 -348.34104 -348.34104 0.013869033 0.013389452 0.016882119 0.011335527 -348.34104 0 1236600 -348.34104 -348.34104 0.0043272132 0.0053656376 0.0055833284 0.0020326735 -348.34104 0 1236700 -348.34104 -348.34104 -0.00035045201 -0.0020878172 0.00073950724 0.00029695392 -348.34104 0 1236800 -348.34104 -348.34104 -0.00045165682 0.00098075369 -0.00068127261 -0.0016544516 -348.34104 0 1236900 -348.34104 -348.34104 -4.8988224e-07 -1.102722e-06 -5.770357e-06 5.4034323e-06 -348.34104 0 1237000 -348.34104 -348.34104 7.3282833e-09 9.9009144e-09 1.3266427e-08 -1.1824918e-09 -348.34104 0 1237040 -348.34104 -348.34104 -1.3818861e-08 -5.1635882e-09 -2.284584e-08 -1.3447155e-08 -348.34104 0 Loop time of 40.5742 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.339991915 -348.341039006 -348.341039006 Force two-norm initial, final = 0.894805 3.43886e-11 Force max component initial, final = 0.597708 2.7958e-11 Final line search alpha, max atom move = 1 2.7958e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.44 | 37.44 | 37.44 | 0.0 | 92.27 Neigh | 0.77437 | 0.77437 | 0.77437 | 0.0 | 1.91 Comm | 0.63349 | 0.63349 | 0.63349 | 0.0 | 1.56 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0027337 | 0.0027337 | 0.0027337 | 0.0 | 0.01 Other | | 1.723 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237040 -348.37559 -348.37559 -56.609153 481.11658 -420.5981 -230.34594 -348.37559 0 1237100 -348.37612 -348.37612 11.817617 33.133625 15.175299 -12.856074 -348.37612 0 1237200 -348.37614 -348.37614 -0.59813325 -0.010950115 -0.8673136 -0.91613602 -348.37614 0 1237300 -348.37614 -348.37614 -0.75346857 -1.0726151 -0.43500077 -0.75278981 -348.37614 0 1237400 -348.37614 -348.37614 -0.11031408 0.56869992 -0.7216602 -0.17798197 -348.37614 0 1237500 -348.37614 -348.37614 0.039092572 0.16073646 0.04224105 -0.085699797 -348.37614 0 1237600 -348.37614 -348.37614 0.009572212 0.0073118884 0.056206549 -0.034801801 -348.37614 0 1237700 -348.37614 -348.37614 -0.022646997 -0.079626092 -0.034919129 0.04660423 -348.37614 0 1237800 -348.37614 -348.37614 0.0020455885 -0.00027216579 -0.0025874581 0.0089963895 -348.37614 0 1237900 -348.37614 -348.37614 0.00020224141 -9.6791977e-05 0.00070647179 -2.9555803e-06 -348.37614 0 1238000 -348.37614 -348.37614 -0.0002900956 -0.00043473662 -0.00014246734 -0.00029308286 -348.37614 0 1238100 -348.37614 -348.37614 -1.0411465e-07 -2.6267453e-07 -5.0760394e-07 4.5793451e-07 -348.37614 0 1238154 -348.37614 -348.37614 1.6010888e-06 1.5139103e-06 1.8038232e-06 1.485533e-06 -348.37614 0 Loop time of 36.8104 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.375585665 -348.376142742 -348.376142742 Force two-norm initial, final = 0.835482 3.48032e-09 Force max component initial, final = 0.588612 2.2074e-09 Final line search alpha, max atom move = 1 2.2074e-09 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.959 | 33.959 | 33.959 | 0.0 | 92.25 Neigh | 0.72586 | 0.72586 | 0.72586 | 0.0 | 1.97 Comm | 0.63113 | 0.63113 | 0.63113 | 0.0 | 1.71 Output | 0.016741 | 0.016741 | 0.016741 | 0.0 | 0.05 Modify | 0.055419 | 0.055419 | 0.055419 | 0.0 | 0.15 Other | | 1.422 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238154 -348.38064 -348.38064 -7.5237116 440.51015 -428.82777 -34.253523 -348.38064 0 1238200 -348.38085 -348.38085 0.40681037 -0.92486464 2.1138136 0.031482111 -348.38085 0 1238300 -348.38085 -348.38085 0.79188857 3.0085584 1.8275745 -2.4604671 -348.38085 0 1238400 -348.38085 -348.38085 -2.5488017 -4.8902477 1.8114339 -4.5675914 -348.38085 0 1238500 -348.38085 -348.38085 0.30231814 0.1247154 0.33301863 0.4492204 -348.38085 0 1238592 -348.38085 -348.38085 -0.022682182 0.050192079 -0.011055841 -0.10718278 -348.38085 0 Loop time of 14.2099 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.380644989 -348.380852761 -348.380852761 Force two-norm initial, final = 0.753722 0.000157438 Force max component initial, final = 0.538902 0.000131124 Final line search alpha, max atom move = 1 0.000131124 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 92.81 Neigh | 0.099951 | 0.099951 | 0.099951 | 0.0 | 0.70 Comm | 0.27829 | 0.27829 | 0.27829 | 0.0 | 1.96 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.6418 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 17 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238592 -348.34681 -348.34681 55.394691 361.99984 -417.36333 221.54756 -348.34681 0 1238600 -348.34719 -348.34719 -58.047813 -70.251714 -128.97589 25.084168 -348.34719 0 1238700 -348.3473 -348.3473 -3.2718394 1.2533208 -2.5046394 -8.5641997 -348.3473 0 1238800 -348.3473 -348.3473 -0.85342669 -3.4641843 3.022535 -2.1186308 -348.3473 0 1238900 -348.3473 -348.3473 -0.47509971 -0.61341791 -0.33948229 -0.47239893 -348.3473 0 1239000 -348.3473 -348.3473 -0.047307779 0.13893458 -0.083544302 -0.19731362 -348.3473 0 1239100 -348.3473 -348.3473 0.0026487877 0.0085680154 0.022011337 -0.022632989 -348.3473 0 1239200 -348.3473 -348.3473 0.00052466748 0.0026123721 0.0021874466 -0.0032258163 -348.3473 0 1239300 -348.3473 -348.3473 2.3568016e-05 0.0001712568 0.00029675481 -0.00039730757 -348.3473 0 1239400 -348.3473 -348.3473 -1.1266168e-07 -2.2839248e-07 -1.4858416e-07 3.8991596e-08 -348.3473 0 1239500 -348.3473 -348.3473 -4.5287164e-10 5.9928287e-09 -2.7149439e-09 -4.6364998e-09 -348.3473 0 1239570 -348.3473 -348.3473 -1.4009301e-08 -3.4584121e-09 -1.8057776e-08 -2.0511716e-08 -348.3473 0 Loop time of 32.0268 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.346807307 -348.347301743 -348.347301743 Force two-norm initial, final = 0.733327 3.6731e-11 Force max component initial, final = 0.510582 2.50917e-11 Final line search alpha, max atom move = 1 2.50917e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.612 | 29.612 | 29.612 | 0.0 | 92.46 Neigh | 0.46753 | 0.46753 | 0.46753 | 0.0 | 1.46 Comm | 0.49463 | 0.49463 | 0.49463 | 0.0 | 1.54 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.07 Modify | 0.018463 | 0.018463 | 0.018463 | 0.0 | 0.06 Other | | 1.414 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 1239570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239570 -348.27022 -348.27022 126.29583 253.56957 -387.00962 512.32753 -348.27022 0 1239600 -348.27185 -348.27185 -16.081089 41.122846 24.128578 -113.49469 -348.27185 0 1239700 -348.27202 -348.27202 0.98178492 1.3579711 0.40513906 1.1822446 -348.27202 0 1239800 -348.27202 -348.27202 -0.15537419 -0.71748104 0.078531539 0.17282692 -348.27202 0 1239900 -348.27202 -348.27202 -0.095334874 0.051930584 -0.29993196 -0.038003249 -348.27202 0 1240000 -348.27202 -348.27202 0.055762233 0.044451712 0.11511233 0.0077226605 -348.27202 0 1240001 -348.27202 -348.27202 -0.0012375147 0.011102802 -0.0059504693 -0.0088648765 -348.27202 0 Loop time of 14.4997 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 = -348.270221148 -348.272019947 -348.272019947 Force two-norm initial, final = 0.865487 2.77286e-05 Force max component initial, final = 0.62679 1.35831e-05 Final line search alpha, max atom move = 1 1.35831e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 90.88 Neigh | 0.58871 | 0.58871 | 0.58871 | 0.0 | 4.06 Comm | 0.25399 | 0.25399 | 0.25399 | 0.0 | 1.75 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.4787 | | | 3.30 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: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240001 -348.15298 -348.15298 195.93006 128.19472 -341.4074 801.00287 -348.15298 0 1240100 -348.15701 -348.15701 -0.77787127 -3.116259 1.4122137 -0.62956848 -348.15701 0 1240200 -348.15703 -348.15703 1.8210652 0.66249205 1.4889294 3.3117741 -348.15703 0 1240300 -348.15703 -348.15703 0.017875967 0.047849008 -0.31218906 0.31796795 -348.15703 0 1240400 -348.15703 -348.15703 -0.56210662 0.0757068 -0.86049201 -0.90153466 -348.15703 0 1240500 -348.15703 -348.15703 0.031894088 0.3483063 0.38830128 -0.64092532 -348.15703 0 1240600 -348.15703 -348.15703 -0.053741165 -0.082913093 -0.076485579 -0.0018248231 -348.15703 0 1240700 -348.15703 -348.15703 0.015266842 -0.010936606 -0.017387816 0.074124949 -348.15703 0 1240800 -348.15703 -348.15703 -0.015696316 -0.016764897 -0.0026488085 -0.027675241 -348.15703 0 1240900 -348.15703 -348.15703 0.0043587057 0.0085210364 0.001536407 0.0030186736 -348.15703 0 1241000 -348.15703 -348.15703 -0.0019160681 0.0015212884 -0.0036251927 -0.0036443001 -348.15703 0 1241100 -348.15703 -348.15703 0.00013508951 -0.0030062922 0.0030447791 0.00036678166 -348.15703 0 1241200 -348.15703 -348.15703 -7.9180381e-08 -1.9230526e-07 -1.48267e-07 1.0303111e-07 -348.15703 0 1241261 -348.15703 -348.15703 2.1059368e-08 3.2390627e-08 1.2215576e-08 1.8571901e-08 -348.15703 0 Loop time of 41.3538 on 1 procs for 1260 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.152975162 -348.157028653 -348.157028653 Force two-norm initial, final = 1.11567 4.8292e-11 Force max component initial, final = 0.980082 3.96389e-11 Final line search alpha, max atom move = 1 3.96389e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.463 | 38.463 | 38.463 | 0.0 | 93.01 Neigh | 0.68546 | 0.68546 | 0.68546 | 0.0 | 1.66 Comm | 0.64287 | 0.64287 | 0.64287 | 0.0 | 1.55 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.01 Other | | 1.56 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1241261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241261 -348.00265 -348.00265 253.51358 -1.6378397 -288.41705 1050.5956 -348.00265 0 1241300 -348.00898 -348.00898 13.737514 26.604938 -36.324701 50.932304 -348.00898 0 1241400 -348.00933 -348.00933 1.0946836 -1.3154802 0.09731522 4.5022159 -348.00933 0 1241500 -348.00933 -348.00933 -3.1806914 -2.1194715 -3.4409555 -3.9816471 -348.00933 0 1241600 -348.00933 -348.00933 -0.63466922 -0.82288619 1.1220752 -2.2031967 -348.00933 0 1241700 -348.00933 -348.00933 0.052658137 -0.077288706 -0.15295388 0.388217 -348.00933 0 1241716 -348.00933 -348.00933 -0.08664317 -0.16910664 -0.077218088 -0.013604782 -348.00933 0 Loop time of 15.3835 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.002652167 -348.009334577 -348.009334577 Force two-norm initial, final = 1.38632 0.000235334 Force max component initial, final = 1.28573 0.000207025 Final line search alpha, max atom move = 1 0.000207025 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.449 | 13.449 | 13.449 | 0.0 | 87.42 Neigh | 0.72604 | 0.72604 | 0.72604 | 0.0 | 4.72 Comm | 0.31876 | 0.31876 | 0.31876 | 0.0 | 2.07 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.01 Other | | 0.8888 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 73 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241716 -347.83012 -347.83012 296.65249 -119.55142 -233.75717 1243.2661 -347.83012 0 1241800 -347.83906 -347.83906 -0.43751221 -1.0205214 7.2501533 -7.5421684 -347.83906 0 1241900 -347.83909 -347.83909 -0.52721211 2.892009 -2.7089559 -1.7646894 -347.83909 0 1242000 -347.8391 -347.8391 -2.7237385 -2.408828 -1.2738367 -4.4885509 -347.8391 0 1242100 -347.8391 -347.8391 0.20922152 0.092224854 0.44732213 0.088117583 -347.8391 0 1242200 -347.8391 -347.8391 0.033900505 0.0651079 0.21502812 -0.17843451 -347.8391 0 1242300 -347.8391 -347.8391 -0.086694638 -0.11617688 -0.10705691 -0.036850133 -347.8391 0 1242400 -347.8391 -347.8391 -0.045409425 -0.07409746 -0.078289079 0.016158265 -347.8391 0 1242500 -347.8391 -347.8391 -0.0061701065 -0.0068009314 -0.0055841325 -0.0061252558 -347.8391 0 1242600 -347.8391 -347.8391 0.0011907463 0.0008119864 0.0014514707 0.0013087817 -347.8391 0 1242700 -347.8391 -347.8391 -0.00084652047 -0.00078484059 -0.00068163986 -0.001073081 -347.8391 0 1242800 -347.8391 -347.8391 -7.1956539e-07 1.313423e-06 0.0001640086 -0.00016748072 -347.8391 0 1242900 -347.8391 -347.8391 1.7800699e-09 6.230977e-09 9.0223687e-09 -9.9131361e-09 -347.8391 0 1242902 -347.8391 -347.8391 -1.4063893e-07 -2.0927818e-07 -5.2086319e-08 -1.605523e-07 -347.8391 0 Loop time of 39.2045 on 1 procs for 1186 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.830123087 -347.839097858 -347.839097858 Force two-norm initial, final = 1.61753 3.35443e-10 Force max component initial, final = 1.52193 2.56304e-10 Final line search alpha, max atom move = 1 2.56304e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.92 | 35.92 | 35.92 | 0.0 | 91.62 Neigh | 1.0203 | 1.0203 | 1.0203 | 0.0 | 2.60 Comm | 0.53735 | 0.53735 | 0.53735 | 0.0 | 1.37 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.023082 | 0.023082 | 0.023082 | 0.0 | 0.06 Other | | 1.703 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52164 ave 52164 max 52164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52164 Ave neighs/atom = 449.69 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 : 1242902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242902 -347.64705 -347.64705 321.04944 -212.67699 -182.74439 1358.5697 -347.64705 0 1243000 -347.65735 -347.65735 -5.1788261 -9.5080096 -22.487824 16.459355 -347.65735 0 1243100 -347.65738 -347.65738 2.1333693 1.0584018 3.7938055 1.5479007 -347.65738 0 1243200 -347.65738 -347.65738 0.11580008 -0.75044492 0.57980453 0.51804063 -347.65738 0 1243300 -347.65738 -347.65738 -0.33044177 -0.3487883 -0.011645296 -0.63089171 -347.65738 0 1243400 -347.65738 -347.65738 0.0070677667 -0.027256757 -0.0090927202 0.057552778 -347.65738 0 1243500 -347.65738 -347.65738 0.00049017726 0.0029814575 0.016034306 -0.017545231 -347.65738 0 1243600 -347.65738 -347.65738 -0.0037573088 -0.0084060991 -0.0075852107 0.0047193832 -347.65738 0 1243700 -347.65738 -347.65738 -1.7675603e-07 -2.7746978e-07 -2.856237e-07 3.2825397e-08 -347.65738 0 1243770 -347.65738 -347.65738 -4.8327256e-08 -3.4812556e-08 -2.4847278e-08 -8.5321933e-08 -347.65738 0 Loop time of 28.8848 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.647048709 -347.657384802 -347.657384802 Force two-norm initial, final = 1.76491 1.4132e-10 Force max component initial, final = 1.66359 1.04457e-10 Final line search alpha, max atom move = 1 1.04457e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.684 | 26.684 | 26.684 | 0.0 | 92.38 Neigh | 0.62887 | 0.62887 | 0.62887 | 0.0 | 2.18 Comm | 0.44838 | 0.44838 | 0.44838 | 0.0 | 1.55 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 1.121 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243770 -347.4638 -347.4638 327.70048 -277.70171 -138.6948 1399.498 -347.4638 0 1243800 -347.47361 -347.47361 -198.46785 -302.07188 -74.272454 -219.05921 -347.47361 0 1243900 -347.4744 -347.4744 0.60791594 0.32589553 -3.5903136 5.0881659 -347.4744 0 1244000 -347.4744 -347.4744 -2.6045209 -2.4153151 -2.8091457 -2.5891018 -347.4744 0 1244100 -347.4744 -347.4744 0.16259026 -0.19658168 -0.27184572 0.95619819 -347.4744 0 1244200 -347.4744 -347.4744 0.28356317 0.65286189 -0.32162402 0.51945164 -347.4744 0 1244300 -347.4744 -347.4744 0.10031801 0.097542533 0.027062624 0.17634886 -347.4744 0 1244400 -347.4744 -347.4744 -0.1205465 -0.1851173 -0.20071307 0.024190854 -347.4744 0 1244500 -347.4744 -347.4744 -0.068662725 -0.11654868 0.053806689 -0.14324618 -347.4744 0 1244530 -347.4744 -347.4744 0.018218702 0.013380154 0.021723016 0.019552935 -347.4744 0 Loop time of 25.5639 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.463797512 -347.474402296 -347.474402296 Force two-norm initial, final = 1.82219 4.21838e-05 Force max component initial, final = 1.71431 2.66187e-05 Final line search alpha, max atom move = 1 2.66187e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.082 | 23.082 | 23.082 | 0.0 | 90.29 Neigh | 0.81742 | 0.81742 | 0.81742 | 0.0 | 3.20 Comm | 0.5642 | 0.5642 | 0.5642 | 0.0 | 2.21 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 1.098 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1244530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244530 -347.28868 -347.28868 316.53548 -313.94076 -102.86254 1366.4097 -347.28868 0 1244600 -347.29843 -347.29843 109.04536 115.13707 141.94709 70.051935 -347.29843 0 1244700 -347.29856 -347.29856 1.9134183 0.23290878 3.0121297 2.4952164 -347.29856 0 1244800 -347.29856 -347.29856 0.86157998 2.4623568 0.53076706 -0.40838387 -347.29856 0 1244900 -347.29857 -347.29857 0.11865292 0.11269727 -0.024357995 0.26761947 -347.29857 0 1245000 -347.29857 -347.29857 0.097313655 0.14780292 0.36164814 -0.2175101 -347.29857 0 1245100 -347.29857 -347.29857 -0.11855326 -0.11552606 0.033137733 -0.27327145 -347.29857 0 1245200 -347.29857 -347.29857 -0.0029585448 -0.004088882 -0.0028200795 -0.0019666729 -347.29857 0 1245300 -347.29857 -347.29857 -0.0010627636 -0.00039155745 -0.0017351962 -0.0010615372 -347.29857 0 1245400 -347.29857 -347.29857 -6.395723e-08 -2.738655e-07 6.1650639e-08 2.0343173e-08 -347.29857 0 1245461 -347.29857 -347.29857 1.3026897e-08 9.1330164e-08 4.8803009e-08 -1.0105248e-07 -347.29857 0 Loop time of 30.9077 on 1 procs for 931 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.288681552 -347.29856526 -347.29856526 Force two-norm initial, final = 1.78576 1.77981e-10 Force max component initial, final = 1.67441 1.23812e-10 Final line search alpha, max atom move = 1 1.23812e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.421 | 28.421 | 28.421 | 0.0 | 91.95 Neigh | 0.69952 | 0.69952 | 0.69952 | 0.0 | 2.26 Comm | 0.5596 | 0.5596 | 0.5596 | 0.0 | 1.81 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.07 Other | | 1.205 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 79 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245461 -347.32732 -347.32732 -49.390188 -0.90662199 68.587839 -215.85178 -347.32732 0 1245500 -347.32757 -347.32757 1.2639049 -6.5327786 7.2637832 3.0607101 -347.32757 0 1245600 -347.32758 -347.32758 1.3339971 -0.4671258 1.7673907 2.7017265 -347.32758 0 1245700 -347.32758 -347.32758 -0.32565574 -0.29202117 -0.38185118 -0.30309486 -347.32758 0 1245800 -347.32758 -347.32758 0.12199378 -0.25652878 0.20581096 0.41669917 -347.32758 0 1245900 -347.32758 -347.32758 -0.017822699 -0.0041655079 -0.064998518 0.015695928 -347.32758 0 1246000 -347.32758 -347.32758 0.0025153297 -0.0091409314 0.011024603 0.0056623172 -347.32758 0 1246078 -347.32758 -347.32758 0.0078200664 0.0031651575 0.014658618 0.0056364234 -347.32758 0 Loop time of 20.5862 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.327322682 -347.327583486 -347.327583486 Force two-norm initial, final = 0.287207 2.21269e-05 Force max component initial, final = 0.264607 1.7968e-05 Final line search alpha, max atom move = 1 1.7968e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 92.06 Neigh | 0.49122 | 0.49122 | 0.49122 | 0.0 | 2.39 Comm | 0.38795 | 0.38795 | 0.38795 | 0.0 | 1.88 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 0.7541 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1246078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246078 -347.15899 -347.15899 290.27307 -325.57401 -63.563631 1259.9569 -347.15899 0 1246100 -347.16631 -347.16631 -149.69692 -246.05152 -146.1947 -56.84456 -347.16631 0 1246200 -347.16726 -347.16726 5.4152765 10.678496 6.4608614 -0.89352803 -347.16726 0 1246300 -347.16726 -347.16726 1.4510143 1.8361843 1.7111759 0.8056828 -347.16726 0 1246400 -347.16726 -347.16726 -0.30933851 -0.54109709 -0.42391825 0.036999822 -347.16726 0 1246500 -347.16726 -347.16726 0.001886578 -0.055810676 0.067108714 -0.005638304 -347.16726 0 1246600 -347.16726 -347.16726 -0.0014939225 -0.0045533275 -0.0013970921 0.001468652 -347.16726 0 1246700 -347.16726 -347.16726 0.0013250055 0.0036378079 -0.0020675417 0.0024047502 -347.16726 0 1246800 -347.16726 -347.16726 1.8396362e-05 7.1960626e-05 7.1370153e-05 -8.8141694e-05 -347.16726 0 1246803 -347.16726 -347.16726 0.0012419076 0.0014589357 0.0010122868 0.0012545004 -347.16726 0 Loop time of 24.5238 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.158988015 -347.167262913 -347.167262913 Force two-norm initial, final = 1.65391 2.67169e-06 Force max component initial, final = 1.54445 1.78935e-06 Final line search alpha, max atom move = 1 1.78935e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.945 | 21.945 | 21.945 | 0.0 | 89.48 Neigh | 1.1008 | 1.1008 | 1.1008 | 0.0 | 4.49 Comm | 0.43236 | 0.43236 | 0.43236 | 0.0 | 1.76 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 1.044 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 Neighbor list builds = 115 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 : 1246803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246803 -347.01762 -347.01762 259.7048 -312.27193 -44.570098 1135.9564 -347.01762 0 1246900 -347.02416 -347.02416 48.967015 36.855541 42.320188 67.725315 -347.02416 0 1247000 -347.02424 -347.02424 -7.4064234 -6.2824874 -5.8609682 -10.075815 -347.02424 0 1247100 -347.02425 -347.02425 -3.5345158 -9.2737458 -5.6737925 4.3439909 -347.02425 0 1247200 -347.02426 -347.02426 -0.21684535 -0.35270161 -0.1620749 -0.13575953 -347.02426 0 1247300 -347.02426 -347.02426 0.0015468297 -0.059191436 -0.022146203 0.085978128 -347.02426 0 1247400 -347.02426 -347.02426 0.012311544 0.021248517 0.025947868 -0.010261754 -347.02426 0 1247500 -347.02426 -347.02426 -0.020682156 -0.01015433 -0.027553942 -0.024338197 -347.02426 0 1247580 -347.02426 -347.02426 1.3749635e-05 1.3578793e-05 1.3680682e-06 2.6302043e-05 -347.02426 0 Loop time of 28.043 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 = -347.017623722 -347.024256131 -347.024256131 Force two-norm initial, final = 1.49575 3.94365e-08 Force max component initial, final = 1.39295 3.22493e-08 Final line search alpha, max atom move = 1 3.22493e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.663 | 23.663 | 23.663 | 0.0 | 84.38 Neigh | 2.5278 | 2.5278 | 2.5278 | 0.0 | 9.01 Comm | 0.4387 | 0.4387 | 0.4387 | 0.0 | 1.56 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022449 | 0.022449 | 0.022449 | 0.0 | 0.08 Other | | 1.391 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 272 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247580 -346.89696 -346.89696 224.0766 -279.441 -29.824126 981.49493 -346.89696 0 1247600 -346.90127 -346.90127 37.634479 18.254784 68.611259 26.037395 -346.90127 0 1247700 -346.90184 -346.90184 -0.79133915 0.41852063 0.0051139081 -2.797652 -346.90184 0 1247800 -346.90185 -346.90185 1.8813056 2.546013 0.40428753 2.6936161 -346.90185 0 1247900 -346.90185 -346.90185 -0.4510775 -1.2133317 -0.31334793 0.1734471 -346.90185 0 1248000 -346.90185 -346.90185 0.014902167 0.53893337 0.23067676 -0.72490362 -346.90185 0 1248100 -346.90185 -346.90185 -0.01514061 -0.02622014 -0.032085333 0.012883643 -346.90185 0 1248200 -346.90185 -346.90185 2.0240166e-05 -0.0011957082 -0.00043237068 0.0016887993 -346.90185 0 1248300 -346.90185 -346.90185 -0.00015289399 -0.00014992875 -0.00016073984 -0.00014801339 -346.90185 0 1248400 -346.90185 -346.90185 -1.6848194e-08 -2.068136e-08 -1.4193367e-08 -1.5669853e-08 -346.90185 0 1248443 -346.90185 -346.90185 6.0212892e-09 5.6433921e-09 3.125899e-09 9.2945763e-09 -346.90185 0 Loop time of 28.8281 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.896955924 -346.901852868 -346.901852868 Force two-norm initial, final = 1.29469 1.92582e-11 Force max component initial, final = 1.20394 1.14002e-11 Final line search alpha, max atom move = 1 1.14002e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.212 | 26.212 | 26.212 | 0.0 | 90.92 Neigh | 0.82432 | 0.82432 | 0.82432 | 0.0 | 2.86 Comm | 0.56715 | 0.56715 | 0.56715 | 0.0 | 1.97 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0022056 | 0.0022056 | 0.0022056 | 0.0 | 0.01 Other | | 1.222 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51900 ave 51900 max 51900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51900 Ave neighs/atom = 447.414 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 : 1248443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248443 -346.79893 -346.79893 183.31757 -235.80251 -17.495371 803.25059 -346.79893 0 1248500 -346.80211 -346.80211 4.334104 -3.9419734 -24.901594 41.84588 -346.80211 0 1248600 -346.80219 -346.80219 -9.6221889 -13.833695 -1.9343573 -13.098514 -346.80219 0 1248700 -346.80219 -346.80219 0.16805925 -0.17326796 -0.43322171 1.1106674 -346.80219 0 1248800 -346.80219 -346.80219 2.268164 1.4646023 2.1417148 3.1981749 -346.80219 0 1248900 -346.80219 -346.80219 -0.092668295 -0.31379468 0.0073311013 0.028458693 -346.80219 0 1249000 -346.80219 -346.80219 -0.055969843 -0.10296922 -0.015879006 -0.049061307 -346.80219 0 1249100 -346.80219 -346.80219 -0.00078612705 -0.002569924 -0.0013616945 0.0015732374 -346.80219 0 1249200 -346.80219 -346.80219 1.0368901e-06 1.5723848e-06 5.5315121e-07 9.8513427e-07 -346.80219 0 1249300 -346.80219 -346.80219 -9.4164423e-09 -6.6312744e-09 -9.32064e-09 -1.2297412e-08 -346.80219 0 1249375 -346.80219 -346.80219 6.0967933e-09 2.7308458e-09 6.1414303e-09 9.4181038e-09 -346.80219 0 Loop time of 31.1524 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.798925919 -346.802192851 -346.802192851 Force two-norm initial, final = 1.06154 1.71939e-11 Force max component initial, final = 0.985582 1.15553e-11 Final line search alpha, max atom move = 1 1.15553e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.661 | 28.661 | 28.661 | 0.0 | 92.00 Neigh | 0.70929 | 0.70929 | 0.70929 | 0.0 | 2.28 Comm | 0.39877 | 0.39877 | 0.39877 | 0.0 | 1.28 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.01 Other | | 1.381 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1249375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249375 -346.72471 -346.72471 140.20249 -180.37413 -11.205275 612.18688 -346.72471 0 1249400 -346.72643 -346.72643 -3.5508429 30.000076 -43.940627 3.2880225 -346.72643 0 1249500 -346.7266 -346.7266 2.8752669 11.234148 -3.2262483 0.61790086 -346.7266 0 1249600 -346.7266 -346.7266 0.98670451 2.1153293 0.81182801 0.032956186 -346.7266 0 1249700 -346.7266 -346.7266 0.099913355 -0.78785276 1.1661779 -0.078585116 -346.7266 0 1249800 -346.7266 -346.7266 -0.03328722 -0.043931213 -0.034345539 -0.021584908 -346.7266 0 1249827 -346.7266 -346.7266 -0.020332858 -0.026017133 0.032378295 -0.067359735 -346.7266 0 Loop time of 15.405 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.724705803 -346.726600332 -346.726600332 Force two-norm initial, final = 0.809062 0.000131189 Force max component initial, final = 0.751331 8.26669e-05 Final line search alpha, max atom move = 1 8.26669e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 88.51 Neigh | 0.83783 | 0.83783 | 0.83783 | 0.0 | 5.44 Comm | 0.30319 | 0.30319 | 0.30319 | 0.0 | 1.97 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.01 Other | | 0.6276 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1249827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249827 -346.67502 -346.67502 92.268742 -123.97881 -7.8126307 408.59766 -346.67502 0 1249900 -346.67587 -346.67587 0.88052796 -3.3848144 -0.71458596 6.7409843 -346.67587 0 1250000 -346.67588 -346.67588 0.20296623 0.86168873 -0.45080053 0.19801048 -346.67588 0 1250100 -346.67588 -346.67588 -0.086216231 0.15037303 -0.2884723 -0.12054943 -346.67588 0 1250200 -346.67588 -346.67588 -0.005252501 0.034851323 -0.038642585 -0.01196624 -346.67588 0 1250300 -346.67588 -346.67588 6.8055362e-05 0.0069467138 -0.018512504 0.011769957 -346.67588 0 1250400 -346.67588 -346.67588 0.0046931479 0.0021214555 0.0067039749 0.0052540134 -346.67588 0 1250500 -346.67588 -346.67588 0.002695096 -0.0027930945 0.0090223401 0.0018560425 -346.67588 0 1250600 -346.67588 -346.67588 -3.0802718e-06 -0.00040660984 -0.0001169816 0.00051435063 -346.67588 0 1250700 -346.67588 -346.67588 -4.4186405e-08 -6.604232e-08 -2.7487925e-08 -3.902897e-08 -346.67588 0 1250783 -346.67588 -346.67588 5.8088171e-09 6.3368299e-09 1.6822249e-09 9.4073966e-09 -346.67588 0 Loop time of 31.4658 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.675020886 -346.675882032 -346.675882032 Force two-norm initial, final = 0.541518 1.59742e-11 Force max component initial, final = 0.501562 1.15475e-11 Final line search alpha, max atom move = 1 1.15475e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.793 | 28.793 | 28.793 | 0.0 | 91.51 Neigh | 0.79123 | 0.79123 | 0.79123 | 0.0 | 2.51 Comm | 0.51908 | 0.51908 | 0.51908 | 0.0 | 1.65 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.059183 | 0.059183 | 0.059183 | 0.0 | 0.19 Other | | 1.303 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1250783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250783 -346.6502 -346.6502 46.391699 -63.272901 -3.4122463 205.86025 -346.6502 0 1250800 -346.6504 -346.6504 -5.5542544 26.017877 3.4563161 -46.136956 -346.6504 0 1250900 -346.65043 -346.65043 -2.470074 0.82377743 -3.2310935 -5.0029059 -346.65043 0 1251000 -346.65043 -346.65043 0.18115177 1.2846595 -0.89921298 0.15800879 -346.65043 0 1251100 -346.65043 -346.65043 -0.04237411 -0.0044458472 0.043735888 -0.16641237 -346.65043 0 1251200 -346.65043 -346.65043 -0.031012421 -0.015009162 -0.028100157 -0.049927942 -346.65043 0 1251300 -346.65043 -346.65043 -0.018205567 -0.0088426994 -0.01415276 -0.031621242 -346.65043 0 1251380 -346.65043 -346.65043 0.0024866678 0.0033767978 0.0123378 -0.0082545947 -346.65043 0 Loop time of 19.5294 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.650196527 -346.650426779 -346.650426779 Force two-norm initial, final = 0.273462 1.87307e-05 Force max component initial, final = 0.25273 1.51476e-05 Final line search alpha, max atom move = 1 1.51476e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.003 | 18.003 | 18.003 | 0.0 | 92.18 Neigh | 0.2303 | 0.2303 | 0.2303 | 0.0 | 1.18 Comm | 0.3588 | 0.3588 | 0.3588 | 0.0 | 1.84 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.11 Other | | 0.9155 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1251380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251380 -346.6504 -346.6504 -0.48844904 -1.3547015 1.1920324 -1.302678 -346.6504 0 1251400 -346.65042 -346.65042 -2.0295874 -2.2450314 1.0626081 -4.9063387 -346.65042 0 1251500 -346.65042 -346.65042 0.17766077 -1.6294217 0.8806141 1.2817899 -346.65042 0 1251600 -346.65042 -346.65042 -1.1507249 -2.4320132 -0.59882221 -0.42133937 -346.65042 0 1251700 -346.65042 -346.65042 -0.68801466 -0.98566643 -0.39667146 -0.68170609 -346.65042 0 1251800 -346.65042 -346.65042 -0.029443869 -0.1896421 0.15694745 -0.055636956 -346.65042 0 1251900 -346.65042 -346.65042 0.18998045 0.14934164 0.27391265 0.14668705 -346.65042 0 1252000 -346.65042 -346.65042 0.00093469296 -0.0033731291 -0.0046730099 0.010850218 -346.65042 0 1252100 -346.65042 -346.65042 0.0029087765 -0.0055981751 0.0094509713 0.0048735331 -346.65042 0 1252200 -346.65042 -346.65042 2.7371759e-09 -5.3738115e-09 1.538632e-08 -1.8009803e-09 -346.65042 0 1252300 -346.65042 -346.65042 2.9592824e-10 4.9930639e-11 1.600347e-09 -7.6249294e-10 -346.65042 0 1252320 -346.65042 -346.65042 -8.6555017e-10 -2.2824715e-09 -1.7371744e-09 1.4229953e-09 -346.65042 0 Loop time of 30.236 on 1 procs for 940 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 = -346.650400644 -346.650417402 -346.650417402 Force two-norm initial, final = 0.0189394 4.61941e-12 Force max component initial, final = 0.00666089 2.80232e-12 Final line search alpha, max atom move = 1 2.80232e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.522 | 28.522 | 28.522 | 0.0 | 94.33 Neigh | 0.053473 | 0.053473 | 0.053473 | 0.0 | 0.18 Comm | 0.39446 | 0.39446 | 0.39446 | 0.0 | 1.30 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0020812 | 0.0020812 | 0.0020812 | 0.0 | 0.01 Other | | 1.264 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1252320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252320 -346.67563 -346.67563 -45.198818 62.458779 2.5925782 -200.64781 -346.67563 0 1252400 -346.67585 -346.67585 1.963073 3.5727799 -1.6884914 4.0049305 -346.67585 0 1252500 -346.67585 -346.67585 0.087470516 -1.5641853 3.2032763 -1.3766795 -346.67585 0 1252600 -346.67585 -346.67585 -0.23625213 -0.18181084 -1.0701213 0.54317573 -346.67585 0 1252700 -346.67585 -346.67585 0.057624522 0.098386497 0.062454265 0.012032804 -346.67585 0 1252800 -346.67585 -346.67585 -0.035716421 -0.013926241 -0.082482036 -0.010740986 -346.67585 0 1252900 -346.67585 -346.67585 0.0012005333 -0.010245594 0.023515354 -0.0096681601 -346.67585 0 1252969 -346.67585 -346.67585 0.0085897591 0.01566387 -0.0055385364 0.015643943 -346.67585 0 Loop time of 21.7497 on 1 procs for 649 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 = -346.67562867 -346.67585361 -346.67585361 Force two-norm initial, final = 0.266887 3.5552e-05 Force max component initial, final = 0.246346 1.92296e-05 Final line search alpha, max atom move = 1 1.92296e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.345 | 20.345 | 20.345 | 0.0 | 93.54 Neigh | 0.23512 | 0.23512 | 0.23512 | 0.0 | 1.08 Comm | 0.40958 | 0.40958 | 0.40958 | 0.0 | 1.88 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.7584 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1252969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252969 -346.72568 -346.72568 -90.62991 119.81102 6.5638076 -398.26456 -346.72568 0 1253000 -346.72645 -346.72645 1.2842957 -0.58012088 -6.9235284 11.356536 -346.72645 0 1253100 -346.72652 -346.72652 1.0356269 -1.1119215 3.6171704 0.6016317 -346.72652 0 1253200 -346.72652 -346.72652 0.10969518 0.80173191 -0.50174317 0.029096795 -346.72652 0 1253300 -346.72652 -346.72652 -0.074798755 1.233101 0.0928557 -1.550353 -346.72652 0 1253400 -346.72652 -346.72652 0.020427836 0.020658848 0.051870818 -0.011246159 -346.72652 0 1253500 -346.72652 -346.72652 0.027164848 0.020554609 -0.0080168139 0.06895675 -346.72652 0 1253583 -346.72652 -346.72652 -0.00056057677 -0.00068833935 -0.00054259268 -0.00045079828 -346.72652 0 Loop time of 21.5518 on 1 procs for 614 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 = -346.725681028 -346.726523438 -346.726523438 Force two-norm initial, final = 0.527215 1.6295e-06 Force max component initial, final = 0.48894 8.44905e-07 Final line search alpha, max atom move = 1 8.44905e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.765 | 19.765 | 19.765 | 0.0 | 91.71 Neigh | 0.54918 | 0.54918 | 0.54918 | 0.0 | 2.55 Comm | 0.36375 | 0.36375 | 0.36375 | 0.0 | 1.69 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.021764 | 0.021764 | 0.021764 | 0.0 | 0.10 Other | | 0.8518 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253583 -346.80019 -346.80019 -132.7995 173.67675 11.387395 -583.46266 -346.80019 0 1253600 -346.80177 -346.80177 -24.96816 -118.88108 -3.3583551 47.334952 -346.80177 0 1253700 -346.80201 -346.80201 3.9006509 3.4931076 5.0144848 3.1943603 -346.80201 0 1253800 -346.80202 -346.80202 -0.026533329 1.4865572 -0.17478025 -1.391377 -346.80202 0 1253900 -346.80202 -346.80202 0.17861999 -1.4473655 0.92650368 1.0567218 -346.80202 0 1254000 -346.80202 -346.80202 0.027365202 0.047637665 -0.086230412 0.12068835 -346.80202 0 1254100 -346.80202 -346.80202 -0.12132141 -0.22135707 -0.18209624 0.039489076 -346.80202 0 1254200 -346.80202 -346.80202 -0.030018193 -0.033122666 -0.030092078 -0.026839834 -346.80202 0 1254300 -346.80202 -346.80202 5.4945116e-05 3.0737731e-06 5.7568687e-05 0.00010419289 -346.80202 0 1254400 -346.80202 -346.80202 8.0112686e-07 -3.875381e-06 4.7020174e-06 1.5767442e-06 -346.80202 0 1254415 -346.80202 -346.80202 -1.4491536e-07 -4.2570163e-07 -8.5217175e-06 8.5126731e-06 -346.80202 0 Loop time of 28.9396 on 1 procs for 832 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 = -346.800193661 -346.802020522 -346.802020522 Force two-norm initial, final = 0.771771 1.56257e-08 Force max component initial, final = 0.716212 1.04591e-08 Final line search alpha, max atom move = 1 1.04591e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.622 | 26.622 | 26.622 | 0.0 | 91.99 Neigh | 0.65154 | 0.65154 | 0.65154 | 0.0 | 2.25 Comm | 0.61838 | 0.61838 | 0.61838 | 0.0 | 2.14 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.08 Other | | 1.025 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254415 -346.89844 -346.89844 -173.92873 220.97274 16.371225 -759.13017 -346.89844 0 1254500 -346.90152 -346.90152 -1.6538148 -7.5732214 -5.2820847 7.8938616 -346.90152 0 1254600 -346.90156 -346.90156 -0.80375334 -6.8605015 5.2941548 -0.84491336 -346.90156 0 1254700 -346.90157 -346.90157 -0.32183516 1.5086947 -0.66853825 -1.805662 -346.90157 0 1254800 -346.90157 -346.90157 -0.3262572 1.2017362 -0.25049133 -1.9300165 -346.90157 0 1254900 -346.90157 -346.90157 -0.2589409 -0.306346 -0.17346403 -0.29701266 -346.90157 0 1255000 -346.90157 -346.90157 0.0088403591 0.030639848 0.0087559945 -0.012874765 -346.90157 0 1255100 -346.90157 -346.90157 -0.0044751311 -0.0025697503 0.0063526698 -0.017208313 -346.90157 0 1255168 -346.90157 -346.90157 3.0122028e-06 -0.00011873947 -0.00015871468 0.00028649076 -346.90157 0 Loop time of 26.6132 on 1 procs for 753 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 = -346.898436848 -346.901567389 -346.901567389 Force two-norm initial, final = 1.0024 5.55317e-07 Force max component initial, final = 0.931674 3.51626e-07 Final line search alpha, max atom move = 1 3.51626e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.987 | 23.987 | 23.987 | 0.0 | 90.13 Neigh | 1.183 | 1.183 | 1.183 | 0.0 | 4.45 Comm | 0.35282 | 0.35282 | 0.35282 | 0.0 | 1.33 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.022191 | 0.022191 | 0.022191 | 0.0 | 0.08 Other | | 1.068 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1255168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255168 -347.01921 -347.01921 -208.54046 260.58991 28.426008 -914.63729 -347.01921 0 1255200 -347.02358 -347.02358 -25.849884 -21.181131 -58.508831 2.1403105 -347.02358 0 1255300 -347.02384 -347.02384 1.4502324 -0.042480179 1.57418 2.8189973 -347.02384 0 1255400 -347.02385 -347.02385 0.029800636 0.7318076 -1.3524598 0.71005416 -347.02385 0 1255500 -347.02385 -347.02385 0.078505026 0.078038133 -0.019441262 0.17691821 -347.02385 0 1255600 -347.02385 -347.02385 0.00091758345 -0.062585207 -0.022316144 0.087654101 -347.02385 0 1255700 -347.02385 -347.02385 -0.052698656 -0.045959287 -0.045582956 -0.066553725 -347.02385 0 1255800 -347.02385 -347.02385 0.010213978 0.037465208 0.039588631 -0.046411903 -347.02385 0 1255900 -347.02385 -347.02385 0.031122124 0.050797416 0.073048918 -0.030479963 -347.02385 0 1255965 -347.02385 -347.02385 0.0033922463 0.0067353723 0.0048723432 -0.0014309766 -347.02385 0 Loop time of 27.9333 on 1 procs for 797 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 = -347.019206024 -347.023853749 -347.023853749 Force two-norm initial, final = 1.20643 1.21009e-05 Force max component initial, final = 1.12225 8.2607e-06 Final line search alpha, max atom move = 1 8.2607e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.631 | 25.631 | 25.631 | 0.0 | 91.76 Neigh | 0.69242 | 0.69242 | 0.69242 | 0.0 | 2.48 Comm | 0.29023 | 0.29023 | 0.29023 | 0.0 | 1.04 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.042494 | 0.042494 | 0.042494 | 0.0 | 0.15 Other | | 1.277 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1255965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255965 -347.1605 -347.1605 -240.95279 286.21766 40.482476 -1049.5585 -347.1605 0 1256000 -347.16629 -347.16629 -48.762321 8.591387 -104.55246 -50.325889 -347.16629 0 1256100 -347.16674 -347.16674 -2.5544287 -7.2815836 5.9455622 -6.3272648 -347.16674 0 1256200 -347.16675 -347.16675 -4.3038503 -3.7269007 -5.2430764 -3.9415739 -347.16675 0 1256300 -347.16676 -347.16676 -1.2129625 -2.3553201 -1.8547461 0.57117858 -347.16676 0 1256400 -347.16676 -347.16676 -0.56474533 -1.5094746 -0.74139186 0.55663051 -347.16676 0 1256500 -347.16676 -347.16676 -0.14338473 -0.15614607 -0.41483934 0.14083123 -347.16676 0 1256600 -347.16676 -347.16676 -0.0040561308 0.0045356782 -0.0087984227 -0.0079056478 -347.16676 0 1256700 -347.16676 -347.16676 0.0012033226 0.0010403818 -0.001079802 0.003649388 -347.16676 0 1256800 -347.16676 -347.16676 0.0016529085 0.0015067869 0.0014046313 0.0020473071 -347.16676 0 1256864 -347.16676 -347.16676 -1.1699457e-05 4.3639523e-06 6.2641235e-05 -0.00010210356 -347.16676 0 Loop time of 31.8133 on 1 procs for 899 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 = -347.160504331 -347.166756853 -347.166756853 Force two-norm initial, final = 1.38087 1.47659e-07 Force max component initial, final = 1.28743 1.25256e-07 Final line search alpha, max atom move = 1 1.25256e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.886 | 28.886 | 28.886 | 0.0 | 90.80 Neigh | 1.1314 | 1.1314 | 1.1314 | 0.0 | 3.56 Comm | 0.57698 | 0.57698 | 0.57698 | 0.0 | 1.81 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.07 Other | | 1.196 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256864 -347.31925 -347.31925 -266.67494 295.4506 57.569721 -1153.0451 -347.31925 0 1256900 -347.32654 -347.32654 -0.75121905 8.2147987 12.482001 -22.950457 -347.32654 0 1257000 -347.32699 -347.32699 -2.6317099 -1.9949652 -2.0974312 -3.8027334 -347.32699 0 1257100 -347.32699 -347.32699 -0.72243902 -0.57249154 -2.5759208 0.98109522 -347.32699 0 1257200 -347.32699 -347.32699 -0.086785945 -0.093077343 -0.33147495 0.16419446 -347.32699 0 1257300 -347.32699 -347.32699 -0.0023501278 -0.0011170209 -0.0068250921 0.00089172961 -347.32699 0 1257400 -347.32699 -347.32699 0.069191473 0.049117776 0.062537975 0.095918669 -347.32699 0 1257500 -347.32699 -347.32699 3.5429535e-05 -0.0042917477 -0.0014606869 0.0058587232 -347.32699 0 1257560 -347.32699 -347.32699 -0.0028375162 -0.0021358459 -0.00015674428 -0.0062199584 -347.32699 0 Loop time of 24.6136 on 1 procs for 696 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 = -347.319246539 -347.326994641 -347.326994641 Force two-norm initial, final = 1.51243 8.08045e-06 Force max component initial, final = 1.4139 7.62808e-06 Final line search alpha, max atom move = 1 7.62808e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.001 | 22.001 | 22.001 | 0.0 | 89.39 Neigh | 0.7216 | 0.7216 | 0.7216 | 0.0 | 2.93 Comm | 0.64982 | 0.64982 | 0.64982 | 0.0 | 2.64 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0015395 | 0.0015395 | 0.0015395 | 0.0 | 0.01 Other | | 1.239 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257560 -347.49087 -347.49087 -282.34279 287.0699 82.94829 -1217.0465 -347.49087 0 1257600 -347.49917 -347.49917 -2.8052642 24.610979 -14.935724 -18.091047 -347.49917 0 1257700 -347.49974 -347.49974 -1.6040812 -1.8096718 -1.3997726 -1.6027992 -347.49974 0 1257800 -347.49974 -347.49974 -0.7098949 -0.80588102 -0.99547112 -0.32833255 -347.49974 0 1257900 -347.49974 -347.49974 -0.30206182 -2.3732854 1.0473976 0.41970236 -347.49974 0 1258000 -347.49974 -347.49974 -0.087399056 -0.10477806 -0.1369379 -0.020481211 -347.49974 0 1258100 -347.49974 -347.49974 0.0046695492 0.0042416081 0.010725277 -0.00095823744 -347.49974 0 1258121 -347.49974 -347.49974 -0.01051125 0.0085758572 -0.032217382 -0.0078922244 -347.49974 0 Loop time of 19.7947 on 1 procs for 561 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 = -347.490865347 -347.499744533 -347.499744533 Force two-norm initial, final = 1.59156 4.2093e-05 Force max component initial, final = 1.49185 3.94798e-05 Final line search alpha, max atom move = 1 3.94798e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.587 | 17.587 | 17.587 | 0.0 | 88.85 Neigh | 0.94904 | 0.94904 | 0.94904 | 0.0 | 4.79 Comm | 0.35872 | 0.35872 | 0.35872 | 0.0 | 1.81 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.8986 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1258121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258121 -347.66894 -347.66894 -289.13594 254.33356 113.66889 -1235.4103 -347.66894 0 1258200 -347.6781 -347.6781 23.309091 46.246875 13.073583 10.606815 -347.6781 0 1258300 -347.67831 -347.67831 -5.3517056 -0.708394 -4.4649222 -10.881801 -347.67831 0 1258400 -347.67832 -347.67832 4.3908428 5.3445922 5.9320293 1.895907 -347.67832 0 1258500 -347.67832 -347.67832 1.1355862 0.81284892 1.1335212 1.4603884 -347.67832 0 1258600 -347.67832 -347.67832 0.48776326 0.32662096 0.88785452 0.24881432 -347.67832 0 1258700 -347.67832 -347.67832 0.066268272 0.061822243 -0.17538803 0.3123706 -347.67832 0 1258800 -347.67832 -347.67832 -0.074972599 -0.072916513 -0.08593137 -0.066069915 -347.67832 0 1258851 -347.67832 -347.67832 -0.030429289 -0.038990027 0.0011236242 -0.053421464 -347.67832 0 Loop time of 26.793 on 1 procs for 730 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 = -347.668940344 -347.678324625 -347.678324625 Force two-norm initial, final = 1.60945 0.000100191 Force max component initial, final = 1.5138 6.54716e-05 Final line search alpha, max atom move = 1 6.54716e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.42 | 23.42 | 23.42 | 0.0 | 87.41 Neigh | 1.8177 | 1.8177 | 1.8177 | 0.0 | 6.78 Comm | 0.45462 | 0.45462 | 0.45462 | 0.0 | 1.70 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.001719 | 0.001719 | 0.001719 | 0.0 | 0.01 Other | | 1.099 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 177 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 : 1258851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258851 -347.84505 -347.84505 -281.56177 196.60664 151.83166 -1193.1236 -347.84505 0 1258900 -347.85327 -347.85327 -36.228064 8.0072935 -40.068893 -76.622592 -347.85327 0 1259000 -347.85402 -347.85402 -2.790928 -14.588962 26.768902 -20.552724 -347.85402 0 1259100 -347.85404 -347.85404 0.1411107 1.0787541 -0.34542668 -0.30999529 -347.85404 0 1259200 -347.85404 -347.85404 -1.6118225 -1.7711662 -1.9340006 -1.1303006 -347.85404 0 1259300 -347.85404 -347.85404 0.56310802 -0.36142252 1.6759796 0.37476693 -347.85404 0 1259400 -347.85404 -347.85404 0.35626456 0.69904391 0.68524622 -0.31549646 -347.85404 0 1259500 -347.85404 -347.85404 0.049863429 0.096304281 0.15334368 -0.10005767 -347.85404 0 1259520 -347.85404 -347.85404 0.086849974 0.13198014 0.11097022 0.017599556 -347.85404 0 Loop time of 24.2582 on 1 procs for 669 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 = -347.845049647 -347.854044258 -347.854044258 Force two-norm initial, final = 1.55005 0.000214926 Force max component initial, final = 1.46145 0.000161574 Final line search alpha, max atom move = 1 0.000161574 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.447 | 21.447 | 21.447 | 0.0 | 88.41 Neigh | 1.5437 | 1.5437 | 1.5437 | 0.0 | 6.36 Comm | 0.34494 | 0.34494 | 0.34494 | 0.0 | 1.42 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.01 Other | | 0.9202 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1259520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259520 -348.00887 -348.00887 -257.82753 113.90528 199.08873 -1086.4766 -348.00887 0 1259600 -348.01619 -348.01619 -9.6059372 -68.435871 -21.802985 61.421044 -348.01619 0 1259700 -348.0165 -348.0165 -1.1781241 4.8488686 15.790596 -24.173837 -348.0165 0 1259800 -348.01651 -348.01651 -0.22125441 -0.81847266 -0.53811174 0.69282116 -348.01651 0 1259900 -348.01652 -348.01652 0.69213524 0.48035467 2.4197671 -0.82371607 -348.01652 0 1260000 -348.01652 -348.01652 -0.39431038 -0.056923713 -0.41915349 -0.70685393 -348.01652 0 1260100 -348.01652 -348.01652 -0.37388862 -0.29787964 -0.47927362 -0.34451261 -348.01652 0 1260200 -348.01652 -348.01652 0.19048494 0.18692215 0.28629675 0.098235923 -348.01652 0 1260300 -348.01652 -348.01652 0.12756858 0.12127629 0.071202027 0.19022742 -348.01652 0 1260354 -348.01652 -348.01652 -0.0035316654 0.037523974 0.044292294 -0.092411264 -348.01652 0 Loop time of 30.802 on 1 procs for 834 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 = -348.008865381 -348.016516648 -348.016516648 Force two-norm initial, final = 1.41307 0.000135771 Force max component initial, final = 1.33037 0.00011318 Final line search alpha, max atom move = 1 0.00011318 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.494 | 26.494 | 26.494 | 0.0 | 86.02 Neigh | 2.4596 | 2.4596 | 2.4596 | 0.0 | 7.99 Comm | 0.56308 | 0.56308 | 0.56308 | 0.0 | 1.83 Output | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.00 Modify | 0.0019317 | 0.0019317 | 0.0019317 | 0.0 | 0.01 Other | | 1.282 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 235 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260354 -348.14916 -348.14916 -219.52339 6.7765335 248.99652 -914.34321 -348.14916 0 1260400 -348.15442 -348.15442 -83.679435 20.538149 -16.46353 -255.11292 -348.15442 0 1260500 -348.15469 -348.15469 -1.6073832 -0.85515 -1.5869392 -2.3800605 -348.15469 0 1260600 -348.1547 -348.1547 1.1436592 0.92311912 1.1532767 1.3545819 -348.1547 0 1260700 -348.1547 -348.1547 -0.4064253 -0.53776621 -0.42570197 -0.25580771 -348.1547 0 1260800 -348.1547 -348.1547 -0.009369092 -0.027738122 -0.046090783 0.045721628 -348.1547 0 1260900 -348.1547 -348.1547 0.0036782439 0.012945303 -0.0059534809 0.0040429097 -348.1547 0 1261000 -348.1547 -348.1547 -0.0043105506 -0.0018479765 -0.0066421592 -0.0044415162 -348.1547 0 1261100 -348.1547 -348.1547 2.1489304e-05 -6.9981022e-05 1.6339809e-05 0.00011810913 -348.1547 0 1261200 -348.1547 -348.1547 5.6387157e-09 -1.5554892e-07 1.7062831e-07 1.8367601e-09 -348.1547 0 1261296 -348.1547 -348.1547 -6.488515e-09 -5.5942842e-09 -6.7265588e-09 -7.1447021e-09 -348.1547 0 Loop time of 32.7391 on 1 procs for 942 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 = -348.149160346 -348.15469613 -348.15469613 Force two-norm initial, final = 1.20541 2.20553e-11 Force max component initial, final = 1.11927 8.74765e-12 Final line search alpha, max atom move = 1 8.74765e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.202 | 30.202 | 30.202 | 0.0 | 92.25 Neigh | 0.81073 | 0.81073 | 0.81073 | 0.0 | 2.48 Comm | 0.61052 | 0.61052 | 0.61052 | 0.0 | 1.86 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.07 Other | | 1.093 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261296 -348.25561 -348.25561 -167.99864 -116.8173 299.24742 -686.42603 -348.25561 0 1261300 -348.25751 -348.25751 378.18112 506.85125 514.70475 112.98735 -348.25751 0 1261400 -348.25875 -348.25875 -12.604498 -28.132634 17.796721 -27.477581 -348.25875 0 1261500 -348.2588 -348.2588 -1.5054967 -2.4271532 -2.9086209 0.81928402 -348.2588 0 1261600 -348.2588 -348.2588 1.2013449 2.2661982 1.9949344 -0.65709792 -348.2588 0 1261700 -348.2588 -348.2588 -0.04523024 -0.059842571 -0.25377046 0.17792231 -348.2588 0 1261800 -348.2588 -348.2588 -0.10999115 -0.083165478 -0.091002614 -0.15580537 -348.2588 0 1261900 -348.2588 -348.2588 0.011386125 0.067982084 0.076714316 -0.11053803 -348.2588 0 1262000 -348.2588 -348.2588 0.014862035 0.0078739004 0.0078287276 0.028883476 -348.2588 0 1262100 -348.2588 -348.2588 -0.059765331 -0.037431745 -0.03264722 -0.10921703 -348.2588 0 1262145 -348.2588 -348.2588 0.0091983571 0.0037516318 0.0027348578 0.021108582 -348.2588 0 Loop time of 29.8109 on 1 procs for 849 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 = -348.255607251 -348.258797981 -348.258797981 Force two-norm initial, final = 0.960176 4.14348e-05 Force max component initial, final = 0.840059 2.5837e-05 Final line search alpha, max atom move = 1 2.5837e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.242 | 27.242 | 27.242 | 0.0 | 91.38 Neigh | 1.091 | 1.091 | 1.091 | 0.0 | 3.66 Comm | 0.40504 | 0.40504 | 0.40504 | 0.0 | 1.36 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022317 | 0.022317 | 0.022317 | 0.0 | 0.07 Other | | 1.05 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1262145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262145 -348.32125 -348.32125 -103.21025 -238.90349 347.08597 -417.81324 -348.32125 0 1262200 -348.32248 -348.32248 -23.996892 -4.9739103 -41.780515 -25.236251 -348.32248 0 1262300 -348.32252 -348.32252 2.2497087 0.53360053 1.4846506 4.7308748 -348.32252 0 1262400 -348.32252 -348.32252 0.099077764 -1.1970992 -0.97426557 2.468598 -348.32252 0 1262500 -348.32253 -348.32253 -0.95449274 -1.0428876 -1.0501808 -0.77040981 -348.32253 0 1262600 -348.32253 -348.32253 0.10567933 0.18141876 0.12224266 0.013376565 -348.32253 0 1262700 -348.32253 -348.32253 -0.0049217301 -0.0050511708 -0.0079725623 -0.0017414571 -348.32253 0 1262800 -348.32253 -348.32253 -0.0026418578 -0.0023472286 -0.00456428 -0.0010140649 -348.32253 0 1262900 -348.32253 -348.32253 -0.00066950856 -0.00051921628 -0.00096276934 -0.00052654007 -348.32253 0 1263000 -348.32253 -348.32253 -2.8744686e-05 -9.2303708e-05 2.7316511e-05 -2.124686e-05 -348.32253 0 1263100 -348.32253 -348.32253 -1.5144219e-07 1.3592195e-06 1.7343905e-06 -3.5479366e-06 -348.32253 0 1263200 -348.32253 -348.32253 -9.0289898e-09 2.1650833e-07 -7.1980579e-08 -1.7161472e-07 -348.32253 0 1263221 -348.32253 -348.32253 -1.4532159e-08 -9.5909905e-09 -1.7251105e-08 -1.6754382e-08 -348.32253 0 Loop time of 37.0993 on 1 procs for 1076 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 = -348.321246356 -348.322525565 -348.322525565 Force two-norm initial, final = 0.742291 4.01422e-11 Force max component initial, final = 0.511235 2.1101e-11 Final line search alpha, max atom move = 1 2.1101e-11 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.332 | 34.332 | 34.332 | 0.0 | 92.54 Neigh | 0.60798 | 0.60798 | 0.60798 | 0.0 | 1.64 Comm | 0.74032 | 0.74032 | 0.74032 | 0.0 | 2.00 Output | 0.020882 | 0.020882 | 0.020882 | 0.0 | 0.06 Modify | 0.0033643 | 0.0033643 | 0.0033643 | 0.0 | 0.01 Other | | 1.395 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1263221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263221 -348.3445 -348.3445 -35.923948 -349.69097 383.42299 -141.50386 -348.3445 0 1263300 -348.34479 -348.34479 -1.2231733 -1.6819305 -0.5041864 -1.4834029 -348.34479 0 1263400 -348.34479 -348.34479 0.75488386 1.3152026 0.0055884034 0.94386054 -348.34479 0 1263500 -348.34479 -348.34479 -0.27805511 -0.35655952 -0.2488223 -0.22878351 -348.34479 0 1263600 -348.34479 -348.34479 0.12481035 1.0309236 -0.60235156 -0.054140981 -348.34479 0 1263700 -348.34479 -348.34479 -0.074861913 0.11568883 -0.046483474 -0.29379109 -348.34479 0 1263800 -348.34479 -348.34479 0.028488332 -0.085628591 0.096707382 0.074386205 -348.34479 0 1263900 -348.34479 -348.34479 -8.2119577e-05 -0.0011614459 0.00097093383 -5.5846664e-05 -348.34479 0 1264000 -348.34479 -348.34479 1.0499676e-06 1.8482876e-06 1.984563e-06 -6.8294777e-07 -348.34479 0 1264100 -348.34479 -348.34479 4.9337488e-09 -2.4895857e-08 -5.2692318e-09 4.4966335e-08 -348.34479 0 1264115 -348.34479 -348.34479 -1.8421029e-10 -5.1937128e-09 7.7381255e-10 3.8672694e-09 -348.34479 0 Loop time of 28.9409 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.344495082 -348.344788717 -348.344788717 Force two-norm initial, final = 0.660754 1.6021e-11 Force max component initial, final = 0.469105 6.3557e-12 Final line search alpha, max atom move = 1 6.3557e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 93.82 Neigh | 0.24474 | 0.24474 | 0.24474 | 0.0 | 0.85 Comm | 0.44766 | 0.44766 | 0.44766 | 0.0 | 1.55 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 1.095 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264115 -348.32966 -348.32966 23.383219 -435.24467 402.73735 102.65699 -348.32966 0 1264200 -348.32991 -348.32991 1.2961948 0.61124561 1.985739 1.2915997 -348.32991 0 1264300 -348.32991 -348.32991 0.81809406 -0.19003125 1.7288957 0.91541779 -348.32991 0 1264400 -348.32991 -348.32991 0.085333171 0.13012349 -0.049888758 0.17576478 -348.32991 0 1264500 -348.32991 -348.32991 -0.00061616819 -0.030986376 -0.066287265 0.095425136 -348.32991 0 1264600 -348.32991 -348.32991 -0.004094567 -0.012978859 -0.00061690468 0.0013120625 -348.32991 0 1264700 -348.32991 -348.32991 0.0013159227 0.0043410328 0.0082028082 -0.0085960729 -348.32991 0 1264800 -348.32991 -348.32991 0.00083913771 0.00062033259 0.00011154624 0.0017855343 -348.32991 0 1264900 -348.32991 -348.32991 -9.5030786e-08 -2.3710926e-07 6.5142601e-08 -1.131257e-07 -348.32991 0 1265000 -348.32991 -348.32991 -2.7211232e-09 -3.6417745e-09 3.2932999e-09 -7.814895e-09 -348.32991 0 1265082 -348.32991 -348.32991 2.5076868e-09 4.3362767e-09 -3.5942156e-11 3.2227259e-09 -348.32991 0 Loop time of 31.4957 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.329656508 -348.329911077 -348.329911077 Force two-norm initial, final = 0.737591 7.20155e-12 Force max component initial, final = 0.532488 5.30694e-12 Final line search alpha, max atom move = 1 5.30694e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 92.82 Neigh | 0.25084 | 0.25084 | 0.25084 | 0.0 | 0.80 Comm | 0.43447 | 0.43447 | 0.43447 | 0.0 | 1.38 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.02248 | 0.02248 | 0.02248 | 0.0 | 0.07 Other | | 1.555 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 1265082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265082 -348.28558 -348.28558 71.358875 -483.47643 401.34003 296.21302 -348.28558 0 1265100 -348.28624 -348.28624 -21.296486 -18.679575 21.764392 -66.974275 -348.28624 0 1265200 -348.28633 -348.28633 -0.59199241 -3.1256375 3.2767899 -1.9271296 -348.28633 0 1265300 -348.28633 -348.28633 -0.051830865 0.79141307 0.42227015 -1.3691758 -348.28633 0 1265400 -348.28633 -348.28633 -0.17402294 -0.35957884 -0.096483242 -0.066006735 -348.28633 0 1265500 -348.28633 -348.28633 0.019335718 0.021437953 0.013601881 0.022967321 -348.28633 0 1265591 -348.28633 -348.28633 0.0034769068 0.003135114 0.0031969361 0.0040986704 -348.28633 0 Loop time of 16.9473 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.285576251 -348.28633218 -348.28633218 Force two-norm initial, final = 0.856929 9.55172e-06 Force max component initial, final = 0.59151 5.01417e-06 Final line search alpha, max atom move = 1 5.01417e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.19 | 15.19 | 15.19 | 0.0 | 89.63 Neigh | 0.68418 | 0.68418 | 0.68418 | 0.0 | 4.04 Comm | 0.1907 | 0.1907 | 0.1907 | 0.0 | 1.13 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.01 Other | | 0.881 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1265591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265591 -348.22317 -348.22317 102.30437 -494.14198 379.26069 421.7944 -348.22317 0 1265600 -348.22422 -348.22422 -0.36052271 25.272358 -81.542088 55.188163 -348.22422 0 1265700 -348.22446 -348.22446 1.8094998 1.6486045 2.33723 1.442665 -348.22446 0 1265800 -348.22447 -348.22447 0.5236969 0.18671929 1.4632283 -0.078856923 -348.22447 0 1265900 -348.22447 -348.22447 -0.31953717 0.39633585 -1.6551954 0.30024798 -348.22447 0 1266000 -348.22447 -348.22447 0.17440691 0.051455805 0.18595799 0.28580693 -348.22447 0 1266100 -348.22447 -348.22447 0.033582983 -0.045003342 0.081622799 0.064129492 -348.22447 0 1266200 -348.22447 -348.22447 0.008799186 0.0069632324 0.0095679958 0.0098663299 -348.22447 0 1266300 -348.22447 -348.22447 3.2541942e-06 0.00025426055 0.00038638806 -0.00063088602 -348.22447 0 1266400 -348.22447 -348.22447 -1.1633864e-07 -2.9224866e-06 1.0353594e-06 1.5381113e-06 -348.22447 0 1266500 -348.22447 -348.22447 -4.702768e-09 -1.4664048e-09 1.2076019e-08 -2.4717918e-08 -348.22447 0 1266600 -348.22447 -348.22447 -3.1479019e-10 -3.094621e-09 3.9728789e-09 -1.8226285e-09 -348.22447 0 1266653 -348.22447 -348.22447 -3.5596202e-09 -7.1755823e-09 -2.8492548e-09 -6.5402356e-10 -348.22447 0 Loop time of 34.8662 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.223165989 -348.224467042 -348.224467042 Force two-norm initial, final = 0.933263 1.06045e-11 Force max component initial, final = 0.604601 8.78356e-12 Final line search alpha, max atom move = 1 8.78356e-12 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.892 | 31.892 | 31.892 | 0.0 | 91.47 Neigh | 0.63246 | 0.63246 | 0.63246 | 0.0 | 1.81 Comm | 0.57727 | 0.57727 | 0.57727 | 0.0 | 1.66 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.022695 | 0.022695 | 0.022695 | 0.0 | 0.07 Other | | 1.742 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1266653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266653 -348.15313 -348.15313 118.42144 -466.50277 341.65218 480.11492 -348.15313 0 1266700 -348.15465 -348.15465 10.21057 29.869427 -22.489307 23.25159 -348.15465 0 1266800 -348.1547 -348.1547 -0.10870856 -4.0828794 2.8905621 0.86619167 -348.1547 0 1266900 -348.1547 -348.1547 -0.41973397 -1.2798052 -0.71453985 0.7351431 -348.1547 0 1267000 -348.1547 -348.1547 -0.025345931 -0.91244878 0.49897466 0.33743633 -348.1547 0 1267100 -348.1547 -348.1547 0.21071349 0.20341038 0.42948752 -0.00075743189 -348.1547 0 1267200 -348.1547 -348.1547 0.043353043 -0.021798507 0.027740007 0.12411763 -348.1547 0 1267300 -348.1547 -348.1547 0.0094952144 0.0040395312 -0.0045875884 0.0290337 -348.1547 0 1267400 -348.1547 -348.1547 0.00064023611 0.00084533092 0.00033666893 0.00073870849 -348.1547 0 1267500 -348.1547 -348.1547 4.1558648e-08 -2.6870084e-06 -1.299746e-06 4.1114304e-06 -348.1547 0 1267600 -348.1547 -348.1547 3.0832692e-09 -2.637625e-08 1.6518255e-08 1.9107803e-08 -348.1547 0 1267627 -348.1547 -348.1547 -1.4583788e-09 1.6596983e-08 -5.1105606e-09 -1.5861559e-08 -348.1547 0 Loop time of 32.3717 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.153130553 -348.154701721 -348.154701721 Force two-norm initial, final = 0.935958 2.89319e-11 Force max component initial, final = 0.587499 2.0318e-11 Final line search alpha, max atom move = 1 2.0318e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.805 | 29.805 | 29.805 | 0.0 | 92.07 Neigh | 0.64982 | 0.64982 | 0.64982 | 0.0 | 2.01 Comm | 0.42934 | 0.42934 | 0.42934 | 0.0 | 1.33 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.485 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 1267627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267627 -348.08465 -348.08465 116.70466 -412.88534 290.03229 472.96704 -348.08465 0 1267700 -348.08611 -348.08611 -8.18017 -7.1476654 -10.708629 -6.684215 -348.08611 0 1267800 -348.08613 -348.08613 2.4664105 2.5540171 3.8248128 1.0204016 -348.08613 0 1267900 -348.08613 -348.08613 0.49753869 -0.018480239 0.085125006 1.4259713 -348.08613 0 1268000 -348.08613 -348.08613 -0.093501238 -0.51123498 0.28436976 -0.053638502 -348.08613 0 1268100 -348.08613 -348.08613 0.012947775 0.020616167 0.030314871 -0.012087712 -348.08613 0 1268194 -348.08613 -348.08613 0.0026349 0.030316895 -0.0024421159 -0.019970079 -348.08613 0 Loop time of 18.7665 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.084654569 -348.086130895 -348.086130895 Force two-norm initial, final = 0.863434 4.49603e-05 Force max component initial, final = 0.578822 3.71165e-05 Final line search alpha, max atom move = 1 3.71165e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.636 | 16.636 | 16.636 | 0.0 | 88.65 Neigh | 0.65835 | 0.65835 | 0.65835 | 0.0 | 3.51 Comm | 0.44588 | 0.44588 | 0.44588 | 0.0 | 2.38 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.12 Other | | 1.005 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 71 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 : 1268194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268194 -348.02489 -348.02489 102.5378 -338.37931 231.66611 414.3266 -348.02489 0 1268200 -348.02566 -348.02566 34.222823 57.13687 40.063748 5.4678511 -348.02566 0 1268300 -348.026 -348.026 0.061258089 5.9852919 -9.8482106 4.0466929 -348.026 0 1268400 -348.02601 -348.02601 0.24132882 3.7173832 -0.76781104 -2.2255857 -348.02601 0 1268500 -348.02601 -348.02601 -0.35099698 -0.68615991 0.24114436 -0.6079754 -348.02601 0 1268600 -348.02601 -348.02601 -0.37212578 -0.62940853 -0.45478132 -0.032187472 -348.02601 0 1268700 -348.02601 -348.02601 -0.51430782 -0.48169802 -0.73339335 -0.3278321 -348.02601 0 1268800 -348.02601 -348.02601 -0.0046395651 0.1261776 0.030337164 -0.17043346 -348.02601 0 1268900 -348.02601 -348.02601 0.05989878 0.10021818 0.067019184 0.012458972 -348.02601 0 1269000 -348.02601 -348.02601 0.0033171405 -0.0013590496 0.0012131684 0.010097303 -348.02601 0 1269100 -348.02601 -348.02601 -0.014697846 -0.021963604 0.0014698196 -0.023599756 -348.02601 0 1269200 -348.02601 -348.02601 -0.011622738 -0.019975977 -0.0081963845 -0.0066958528 -348.02601 0 1269300 -348.02601 -348.02601 0.00021445359 -0.0020662112 0.0016468751 0.0010626968 -348.02601 0 1269400 -348.02601 -348.02601 -0.00058939298 3.0039585e-05 0.0020270764 -0.0038252949 -348.02601 0 1269450 -348.02601 -348.02601 0.0026627976 0.0036259876 0.0036893062 0.00067309897 -348.02601 0 Loop time of 41.9886 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.024894827 -348.026013993 -348.026013993 Force two-norm initial, final = 0.729051 6.53404e-06 Force max component initial, final = 0.507119 4.51545e-06 Final line search alpha, max atom move = 1 4.51545e-06 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.308 | 38.308 | 38.308 | 0.0 | 91.23 Neigh | 1.0926 | 1.0926 | 1.0926 | 0.0 | 2.60 Comm | 0.75933 | 0.75933 | 0.75933 | 0.0 | 1.81 Output | 0.020975 | 0.020975 | 0.020975 | 0.0 | 0.05 Modify | 0.002804 | 0.002804 | 0.002804 | 0.0 | 0.01 Other | | 1.805 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 1269450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269450 -347.979 -347.979 78.492829 -249.61085 165.82727 319.26207 -347.979 0 1269500 -347.97963 -347.97963 15.75001 26.311518 17.226271 3.7122407 -347.97963 0 1269600 -347.97966 -347.97966 -3.1295037 -4.0098597 -1.619126 -3.7595255 -347.97966 0 1269700 -347.97966 -347.97966 -0.37023741 -0.56926911 0.099832106 -0.64127523 -347.97966 0 1269800 -347.97966 -347.97966 -0.28862603 -0.016557257 -0.24992919 -0.59939164 -347.97966 0 1269900 -347.97966 -347.97966 0.13247308 -0.044757323 0.22766202 0.21451455 -347.97966 0 1270000 -347.97966 -347.97966 -0.066310683 -0.14514243 -0.023511167 -0.030278452 -347.97966 0 1270100 -347.97966 -347.97966 0.046591887 0.082782339 0.020290413 0.036702911 -347.97966 0 1270200 -347.97966 -347.97966 -0.003287897 -0.0017398534 -0.0024375863 -0.0056862512 -347.97966 0 1270300 -347.97966 -347.97966 -0.00061737245 -0.00022299965 0.00032029162 -0.0019494093 -347.97966 0 1270400 -347.97966 -347.97966 4.4374492e-06 2.077023e-07 1.1986825e-06 1.1905963e-05 -347.97966 0 1270431 -347.97966 -347.97966 4.4493983e-06 -5.0194806e-06 -3.6625399e-06 2.2030216e-05 -347.97966 0 Loop time of 32.4693 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.978996248 -347.979660456 -347.979660456 Force two-norm initial, final = 0.548297 2.97076e-08 Force max component initial, final = 0.390806 2.69651e-08 Final line search alpha, max atom move = 1 2.69651e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.601 | 29.601 | 29.601 | 0.0 | 91.17 Neigh | 0.69486 | 0.69486 | 0.69486 | 0.0 | 2.14 Comm | 0.51756 | 0.51756 | 0.51756 | 0.0 | 1.59 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0020833 | 0.0020833 | 0.0020833 | 0.0 | 0.01 Other | | 1.653 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 1270431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270431 -347.95035 -347.95035 49.503624 -152.30085 99.995001 200.81672 -347.95035 0 1270500 -347.95061 -347.95061 -3.6712646 -8.5158424 1.451434 -3.9493853 -347.95061 0 1270600 -347.95061 -347.95061 -2.3466787 -2.796309 -2.3280192 -1.915708 -347.95061 0 1270700 -347.95062 -347.95062 -2.9956301 -2.0410226 -3.8507874 -3.0950801 -347.95062 0 1270800 -347.95062 -347.95062 -0.10245846 -0.13515477 0.096344472 -0.26856509 -347.95062 0 1270900 -347.95062 -347.95062 -0.0087640008 0.04712624 0.0011955092 -0.074613751 -347.95062 0 1271000 -347.95062 -347.95062 -0.025795761 -0.020129822 -0.014487201 -0.042770259 -347.95062 0 1271100 -347.95062 -347.95062 -0.013425631 -0.0065752603 -0.012718063 -0.02098357 -347.95062 0 1271200 -347.95062 -347.95062 -0.00059262483 -0.0012583901 -0.0015665348 0.0010470504 -347.95062 0 1271300 -347.95062 -347.95062 -0.00021151151 -0.00039028306 0.00020387322 -0.00044812469 -347.95062 0 1271400 -347.95062 -347.95062 2.5487414e-05 0.00011802055 -2.6758854e-05 -1.4799457e-05 -347.95062 0 1271500 -347.95062 -347.95062 2.208696e-08 -3.0927602e-06 -2.6861886e-06 5.8452098e-06 -347.95062 0 1271600 -347.95062 -347.95062 -1.9848323e-07 -3.1317388e-07 -1.494043e-08 -2.6733537e-07 -347.95062 0 1271653 -347.95062 -347.95062 -4.8138979e-09 5.1841929e-10 9.9592828e-09 -2.4919396e-08 -347.95062 0 Loop time of 39.7983 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.950353112 -347.950617155 -347.950617155 Force two-norm initial, final = 0.33986 3.36751e-11 Force max component initial, final = 0.245836 3.05047e-11 Final line search alpha, max atom move = 1 3.05047e-11 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.035 | 37.035 | 37.035 | 0.0 | 93.06 Neigh | 0.37872 | 0.37872 | 0.37872 | 0.0 | 0.95 Comm | 0.57819 | 0.57819 | 0.57819 | 0.0 | 1.45 Output | 0.020887 | 0.020887 | 0.020887 | 0.0 | 0.05 Modify | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.06 Other | | 1.762 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 1271653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271653 -347.94087 -347.94087 16.306058 -48.899664 32.795976 65.021863 -347.94087 0 1271700 -347.94091 -347.94091 1.0467762 0.86449929 1.9640965 0.3117328 -347.94091 0 1271800 -347.94091 -347.94091 -0.16087765 -0.098251189 -0.57984597 0.19546421 -347.94091 0 1271900 -347.94091 -347.94091 -0.10594999 -0.32575785 0.026699464 -0.018791584 -347.94091 0 1272000 -347.94091 -347.94091 0.0002437061 0.03654387 -0.0059611187 -0.029851633 -347.94091 0 1272100 -347.94091 -347.94091 -0.047667886 -0.053305208 -0.051971032 -0.037727417 -347.94091 0 1272163 -347.94091 -347.94091 0.0082764511 0.01600188 0.013101933 -0.004274459 -347.94091 0 Loop time of 17.3648 on 1 procs for 510 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 = -347.940874348 -347.940911356 -347.940911356 Force two-norm initial, final = 0.110889 2.76984e-05 Force max component initial, final = 0.0796026 1.95911e-05 Final line search alpha, max atom move = 1 1.95911e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 93.18 Neigh | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.89 Comm | 0.2993 | 0.2993 | 0.2993 | 0.0 | 1.72 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.12 Other | | 0.708 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 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 : 1272163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272163 -347.95122 -347.95122 -16.181892 52.976823 -33.842342 -67.680158 -347.95122 0 1272200 -347.95125 -347.95125 -0.71835882 10.637668 -6.9743335 -5.818411 -347.95125 0 1272300 -347.95126 -347.95126 -0.28356924 -0.90384747 1.2540393 -1.2008995 -347.95126 0 1272400 -347.95126 -347.95126 -0.86458706 -0.96490628 -0.97171017 -0.65714473 -347.95126 0 1272500 -347.95126 -347.95126 0.073376812 -0.051706668 -0.2867864 0.5586235 -347.95126 0 1272600 -347.95126 -347.95126 -0.1298371 -0.090508653 0.052823921 -0.35182658 -347.95126 0 1272700 -347.95126 -347.95126 0.046514879 -0.02074461 0.090108508 0.070180738 -347.95126 0 1272800 -347.95126 -347.95126 0.0018530983 0.0094256803 0.018625029 -0.022491414 -347.95126 0 1272900 -347.95126 -347.95126 0.00084139429 -0.00067137467 -0.0013574077 0.0045529652 -347.95126 0 1273000 -347.95126 -347.95126 0.0034513045 -0.00027458938 0.012734954 -0.0021064507 -347.95126 0 1273095 -347.95126 -347.95126 0.00018948201 0.00060880565 -3.3973802e-05 -6.385821e-06 -347.95126 0 Loop time of 31.7337 on 1 procs for 932 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 = -347.951216003 -347.951255572 -347.951255572 Force two-norm initial, final = 0.116571 7.65143e-07 Force max component initial, final = 0.0828585 7.45304e-07 Final line search alpha, max atom move = 1 7.45304e-07 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.765 | 29.765 | 29.765 | 0.0 | 93.80 Neigh | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.52 Comm | 0.2973 | 0.2973 | 0.2973 | 0.0 | 0.94 Output | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.00 Modify | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.01 Other | | 1.503 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1273095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273095 -347.98067 -347.98067 -50.057526 151.39631 -99.850337 -201.71855 -347.98067 0 1273100 -347.98084 -347.98084 -53.849225 -24.228123 -98.010671 -39.308882 -347.98084 0 1273200 -347.98093 -347.98093 -4.4306173 -2.1152871 -4.7964772 -6.3800877 -347.98093 0 1273300 -347.98093 -347.98093 0.00030267994 -0.41125865 0.33984101 0.072325679 -347.98093 0 1273400 -347.98093 -347.98093 -0.079764843 -0.0086855284 -0.090636045 -0.13997295 -347.98093 0 1273500 -347.98093 -347.98093 -0.071797697 -0.070747879 -0.24603842 0.10139321 -347.98093 0 1273600 -347.98093 -347.98093 -0.10112493 -0.23446017 -0.11925682 0.050342202 -347.98093 0 1273700 -347.98093 -347.98093 0.028391559 0.093945893 -0.0091684922 0.0003972768 -347.98093 0 1273800 -347.98093 -347.98093 -1.2327791e-05 -6.2236369e-05 5.9130408e-05 -3.3877413e-05 -347.98093 0 1273900 -347.98093 -347.98093 -0.0016193478 -0.0060519694 -0.0025973034 0.0037912294 -347.98093 0 1274000 -347.98093 -347.98093 -0.0005100677 -0.00055128858 -0.00069991638 -0.00027899815 -347.98093 0 1274077 -347.98093 -347.98093 -0.00036887002 -0.0014996553 -0.00016044591 0.00055349118 -347.98093 0 Loop time of 33.6843 on 1 procs for 982 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 = -347.980665339 -347.98093421 -347.98093421 Force two-norm initial, final = 0.339932 1.99105e-06 Force max component initial, final = 0.246953 1.83568e-06 Final line search alpha, max atom move = 1 1.83568e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.415 | 31.415 | 31.415 | 0.0 | 93.26 Neigh | 0.23795 | 0.23795 | 0.23795 | 0.0 | 0.71 Comm | 0.61661 | 0.61661 | 0.61661 | 0.0 | 1.83 Output | 0.022366 | 0.022366 | 0.022366 | 0.0 | 0.07 Modify | 0.0028539 | 0.0028539 | 0.0028539 | 0.0 | 0.01 Other | | 1.389 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 1274077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274077 -348.02721 -348.02721 -78.104632 244.77471 -163.65144 -315.43718 -348.02721 0 1274100 -348.02781 -348.02781 1.3263874 -0.63042399 -24.478363 29.08795 -348.02781 0 1274200 -348.02787 -348.02787 -0.30426339 -1.3348951 0.10189401 0.32021093 -348.02787 0 1274300 -348.02787 -348.02787 -0.52994877 1.1494428 -1.0697585 -1.6695306 -348.02787 0 1274400 -348.02787 -348.02787 -0.30691098 0.099432359 -1.2384348 0.21826954 -348.02787 0 1274500 -348.02787 -348.02787 0.10295226 0.086512494 0.23173547 -0.0093911818 -348.02787 0 1274600 -348.02787 -348.02787 0.088947541 0.11155688 0.063293083 0.091992662 -348.02787 0 1274700 -348.02787 -348.02787 0.014091552 0.0089309331 0.014280464 0.019063259 -348.02787 0 1274787 -348.02787 -348.02787 5.5416261e-07 0.0010602741 -0.0012441388 0.00018552716 -348.02787 0 Loop time of 24.6057 on 1 procs for 710 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 = -348.027210349 -348.027872489 -348.027872489 Force two-norm initial, final = 0.540235 3.27171e-06 Force max component initial, final = 0.386151 1.52308e-06 Final line search alpha, max atom move = 1 1.52308e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 92.51 Neigh | 0.4921 | 0.4921 | 0.4921 | 0.0 | 2.00 Comm | 0.41445 | 0.41445 | 0.41445 | 0.0 | 1.68 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.01 Other | | 0.9355 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1274787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274787 -348.08738 -348.08738 -99.738798 330.36697 -223.7484 -405.83496 -348.08738 0 1274800 -348.08828 -348.08828 18.44064 27.150665 13.634437 14.536817 -348.08828 0 1274900 -348.08848 -348.08848 1.2215171 8.4871158 0.77126283 -5.5938274 -348.08848 0 1275000 -348.08848 -348.08848 0.51114492 0.64844903 0.43178694 0.45319881 -348.08848 0 1275100 -348.08848 -348.08848 -0.10811571 0.21677073 -0.021906667 -0.51921119 -348.08848 0 1275200 -348.08848 -348.08848 0.077260348 0.014004168 0.094408132 0.12336874 -348.08848 0 1275300 -348.08848 -348.08848 0.008325879 0.0019728257 -0.011022881 0.034027692 -348.08848 0 1275400 -348.08848 -348.08848 -0.008307189 -0.014485443 -0.014441522 0.0040053988 -348.08848 0 1275500 -348.08848 -348.08848 -0.00072985138 -0.0014754948 -0.0026418262 0.0019277669 -348.08848 0 1275600 -348.08848 -348.08848 -5.1140549e-07 -1.7242468e-05 1.4838927e-05 8.6932521e-07 -348.08848 0 1275693 -348.08848 -348.08848 2.9210623e-09 3.0412303e-09 2.0404122e-09 3.6815445e-09 -348.08848 0 Loop time of 31.3394 on 1 procs for 906 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 = -348.08738167 -348.088484323 -348.088484323 Force two-norm initial, final = 0.711621 8.97658e-12 Force max component initial, final = 0.496778 4.50688e-12 Final line search alpha, max atom move = 1 4.50688e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.12 | 29.12 | 29.12 | 0.0 | 92.92 Neigh | 0.35435 | 0.35435 | 0.35435 | 0.0 | 1.13 Comm | 0.43966 | 0.43966 | 0.43966 | 0.0 | 1.40 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.423 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275693 -348.15596 -348.15596 -113.24571 399.23544 -279.73973 -459.23285 -348.15596 0 1275700 -348.15694 -348.15694 23.535148 22.983798 59.202042 -11.580395 -348.15694 0 1275800 -348.1574 -348.1574 -2.0716942 8.5865042 -2.7950698 -12.006517 -348.1574 0 1275900 -348.15741 -348.15741 0.079686023 -1.3643647 1.6461649 -0.042742122 -348.15741 0 1276000 -348.15741 -348.15741 0.4221488 -0.69196629 0.96130262 0.99711005 -348.15741 0 1276100 -348.15741 -348.15741 -0.42255842 -0.36098374 0.073134116 -0.97982564 -348.15741 0 1276200 -348.15741 -348.15741 -0.014019694 -0.072406967 -0.040665183 0.071013067 -348.15741 0 1276300 -348.15741 -348.15741 0.0029160505 0.041313293 0.023289164 -0.055854306 -348.15741 0 1276400 -348.15741 -348.15741 0.0069861609 0.087651969 -0.075063246 0.0083697601 -348.15741 0 1276500 -348.15741 -348.15741 -0.016798442 0.010073028 -0.020764787 -0.039703567 -348.15741 0 1276600 -348.15741 -348.15741 0.0064645618 0.010953754 0.0077162444 0.00072368711 -348.15741 0 1276689 -348.15741 -348.15741 -0.00067085897 0.00014225397 -0.00073286877 -0.0014219621 -348.15741 0 Loop time of 34.6319 on 1 procs for 996 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 = -348.155963804 -348.1574065 -348.1574065 Force two-norm initial, final = 0.836039 3.44153e-06 Force max component initial, final = 0.56208 1.74058e-06 Final line search alpha, max atom move = 1 1.74058e-06 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.983 | 31.983 | 31.983 | 0.0 | 92.35 Neigh | 0.62743 | 0.62743 | 0.62743 | 0.0 | 1.81 Comm | 0.4366 | 0.4366 | 0.4366 | 0.0 | 1.26 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.022673 | 0.022673 | 0.022673 | 0.0 | 0.07 Other | | 1.562 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1276689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276689 -348.22579 -348.22579 -113.66252 450.176 -328.04627 -463.11729 -348.22579 0 1276700 -348.22703 -348.22703 -31.361332 -46.332867 26.1043 -73.85543 -348.22703 0 1276800 -348.22731 -348.22731 1.2444557 -15.556686 19.848523 -0.55847013 -348.22731 0 1276900 -348.22731 -348.22731 -0.30325769 -0.040744094 -1.8043733 0.93534428 -348.22731 0 1277000 -348.22731 -348.22731 -0.20621688 -1.2662192 -0.32770363 0.97527224 -348.22731 0 1277100 -348.22731 -348.22731 0.13599362 0.6934337 -0.43153393 0.14608109 -348.22731 0 1277200 -348.22731 -348.22731 0.09355426 0.057104243 0.1124225 0.11113604 -348.22731 0 1277300 -348.22731 -348.22731 0.0018783346 -8.1681878e-05 0.0015507854 0.0041659001 -348.22731 0 1277400 -348.22731 -348.22731 0.00027352936 0.00010276994 0.00045562163 0.00026219651 -348.22731 0 1277500 -348.22731 -348.22731 3.3942948e-07 4.0101621e-07 5.3749629e-07 7.9775926e-08 -348.22731 0 1277561 -348.22731 -348.22731 8.7235818e-10 1.7090854e-09 -2.8194561e-09 3.7274452e-09 -348.22731 0 Loop time of 30.5718 on 1 procs for 872 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 = -348.225789983 -348.227313629 -348.227313629 Force two-norm initial, final = 0.902037 1.24739e-11 Force max component initial, final = 0.566766 4.56212e-12 Final line search alpha, max atom move = 1 4.56212e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.026 | 28.026 | 28.026 | 0.0 | 91.67 Neigh | 0.76574 | 0.76574 | 0.76574 | 0.0 | 2.50 Comm | 0.42257 | 0.42257 | 0.42257 | 0.0 | 1.38 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 1.355 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1277561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277561 -348.2878 -348.2878 -98.478565 476.18772 -365.91375 -405.70966 -348.2878 0 1277600 -348.28899 -348.28899 -45.184343 -44.325743 -29.387823 -61.839464 -348.28899 0 1277700 -348.28906 -348.28906 -1.8196393 -1.7618149 -2.4776529 -1.2194501 -348.28906 0 1277800 -348.28906 -348.28906 -0.16466331 -0.41047315 -0.40472823 0.32121146 -348.28906 0 1277900 -348.28906 -348.28906 0.024431444 -0.078850257 0.0022749796 0.14986961 -348.28906 0 1278000 -348.28906 -348.28906 -0.037447862 -0.031845866 -0.049379343 -0.031118376 -348.28906 0 1278100 -348.28906 -348.28906 0.00017026696 -0.0015272577 0.00011023292 0.0019278256 -348.28906 0 1278200 -348.28906 -348.28906 6.3679292e-05 0.00036522241 0.00014847317 -0.0003226577 -348.28906 0 1278246 -348.28906 -348.28906 -8.2575648e-05 -7.1396869e-05 -0.00010954692 -6.6783159e-05 -348.28906 0 Loop time of 24.1552 on 1 procs for 685 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 = -348.287800812 -348.289057161 -348.289057161 Force two-norm initial, final = 0.899047 1.81059e-07 Force max component initial, final = 0.582692 1.34069e-07 Final line search alpha, max atom move = 1 1.34069e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.055 | 22.055 | 22.055 | 0.0 | 91.31 Neigh | 0.66178 | 0.66178 | 0.66178 | 0.0 | 2.74 Comm | 0.38482 | 0.38482 | 0.38482 | 0.0 | 1.59 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.022024 | 0.022024 | 0.022024 | 0.0 | 0.09 Other | | 1.031 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1278246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278246 -348.33148 -348.33148 -70.160218 467.51724 -391.62676 -286.37113 -348.33148 0 1278300 -348.33219 -348.33219 -4.4484692 2.6878822 -4.5141198 -11.51917 -348.33219 0 1278400 -348.3322 -348.3322 0.2798185 0.37108141 -0.59640477 1.0647789 -348.3322 0 1278500 -348.3322 -348.3322 -0.079257009 -0.30078592 0.33209045 -0.26907555 -348.3322 0 1278600 -348.33221 -348.33221 0.064750446 0.082759705 0.049524035 0.061967596 -348.33221 0 1278700 -348.33221 -348.33221 -0.00087377991 0.030469738 0.041833425 -0.074924502 -348.33221 0 1278800 -348.33221 -348.33221 -0.020012899 -0.0093591963 -0.024248921 -0.026430578 -348.33221 0 1278900 -348.33221 -348.33221 0.00069557638 -0.0021790241 -0.0035492604 0.0078150136 -348.33221 0 1279000 -348.33221 -348.33221 0.00096483797 0.004523987 0.0048945203 -0.0065239933 -348.33221 0 1279100 -348.33221 -348.33221 2.4085556e-09 -8.1910512e-10 -7.3613428e-09 1.5406115e-08 -348.33221 0 1279102 -348.33221 -348.33221 6.0516234e-07 9.5047289e-07 1.056397e-06 -1.9138291e-07 -348.33221 0 Loop time of 29.7988 on 1 procs for 856 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 = -348.331477613 -348.332205042 -348.332205042 Force two-norm initial, final = 0.831036 1.77643e-09 Force max component initial, final = 0.572023 1.29281e-09 Final line search alpha, max atom move = 1 1.29281e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.45 | 27.45 | 27.45 | 0.0 | 92.12 Neigh | 0.63549 | 0.63549 | 0.63549 | 0.0 | 2.13 Comm | 0.49674 | 0.49674 | 0.49674 | 0.0 | 1.67 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.07 Other | | 1.194 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1279102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279102 -348.34609 -348.34609 -21.839227 428.7561 -399.10563 -95.168152 -348.34609 0 1279200 -348.34633 -348.34633 -3.1870354 -2.2276244 -4.6516605 -2.6818212 -348.34633 0 1279300 -348.34633 -348.34633 -2.3470722 -3.0098743 -2.8311659 -1.2001763 -348.34633 0 1279400 -348.34633 -348.34633 -0.64252001 1.18857 -0.58764221 -2.5284879 -348.34633 0 1279500 -348.34633 -348.34633 0.51454577 0.98155944 0.63909082 -0.077012939 -348.34633 0 1279600 -348.34633 -348.34633 -0.0095727302 -0.024438596 -0.0095329577 0.0052533627 -348.34633 0 1279685 -348.34633 -348.34633 0.011476654 0.010490256 0.027233611 -0.0032939042 -348.34633 0 Loop time of 19.9792 on 1 procs for 583 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 = -348.346089386 -348.346334815 -348.346334815 Force two-norm initial, final = 0.727243 3.88105e-05 Force max component initial, final = 0.52456 3.3328e-05 Final line search alpha, max atom move = 1 3.3328e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.524 | 18.524 | 18.524 | 0.0 | 92.72 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 0.75 Comm | 0.37296 | 0.37296 | 0.37296 | 0.0 | 1.87 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.9297 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 1279685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279685 -348.32278 -348.32278 39.171181 353.20829 -387.89991 152.20516 -348.32278 0 1279700 -348.32306 -348.32306 -6.0967632 0.49646614 -8.8606135 -9.9261422 -348.32306 0 1279800 -348.32309 -348.32309 1.5168446 1.6342707 0.044346132 2.871917 -348.32309 0 1279900 -348.32309 -348.32309 -0.79546921 1.2303904 -4.212428 0.59562997 -348.32309 0 1280000 -348.32309 -348.32309 0.045632338 0.079064294 -0.085629192 0.14346191 -348.32309 0 1280100 -348.32309 -348.32309 -0.0046069335 0.027462004 -0.010263958 -0.031018847 -348.32309 0 1280107 -348.32309 -348.32309 -0.0057691928 -0.0043574863 0.0088694954 -0.021819587 -348.32309 0 Loop time of 15.0216 on 1 procs for 422 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 = -348.32278047 -348.323091225 -348.323091225 Force two-norm initial, final = 0.671239 3.59249e-05 Force max component initial, final = 0.474564 2.66936e-05 Final line search alpha, max atom move = 1 2.66936e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.453 | 13.453 | 13.453 | 0.0 | 89.55 Neigh | 0.68766 | 0.68766 | 0.68766 | 0.0 | 4.58 Comm | 0.30423 | 0.30423 | 0.30423 | 0.0 | 2.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.017313 | 0.017313 | 0.017313 | 0.0 | 0.12 Other | | 0.5596 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1280107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280107 -348.25694 -348.25694 108.03174 245.17749 -360.11541 439.03313 -348.25694 0 1280200 -348.25827 -348.25827 7.6581481 13.651673 -3.5382646 12.861036 -348.25827 0 1280300 -348.25829 -348.25829 6.153441 7.9115691 2.3989971 8.1497569 -348.25829 0 1280400 -348.25829 -348.25829 0.4131412 0.93888316 0.46196136 -0.16142092 -348.25829 0 1280500 -348.25829 -348.25829 0.018082031 0.0021665488 0.086741789 -0.034662245 -348.25829 0 1280600 -348.25829 -348.25829 -0.010593096 0.02018127 0.026006659 -0.077967218 -348.25829 0 1280700 -348.25829 -348.25829 0.066388622 0.048497362 0.057472985 0.093195518 -348.25829 0 1280800 -348.25829 -348.25829 0.00054601512 -0.0015978101 0.0077185859 -0.0044827305 -348.25829 0 1280900 -348.25829 -348.25829 -0.0017241174 -0.0019467752 -0.001088224 -0.002137353 -348.25829 0 1281000 -348.25829 -348.25829 0.00085539607 0.000941685 0.00096724561 0.00065725759 -348.25829 0 1281100 -348.25829 -348.25829 -0.00044332613 -0.00050048401 -0.00070343286 -0.00012606153 -348.25829 0 1281200 -348.25829 -348.25829 -3.4764635e-07 8.6381449e-05 -7.4046335e-05 -1.3378053e-05 -348.25829 0 1281282 -348.25829 -348.25829 5.9402892e-08 1.1545101e-08 3.9093386e-08 1.2757019e-07 -348.25829 0 Loop time of 40.9622 on 1 procs for 1175 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 = -348.256938148 -348.258289902 -348.258289902 Force two-norm initial, final = 0.774061 1.64331e-10 Force max component initial, final = 0.537142 1.56062e-10 Final line search alpha, max atom move = 1 1.56062e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.756 | 37.756 | 37.756 | 0.0 | 92.17 Neigh | 0.86823 | 0.86823 | 0.86823 | 0.0 | 2.12 Comm | 0.54896 | 0.54896 | 0.54896 | 0.0 | 1.34 Output | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.05 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.06 Other | | 1.745 | | | 4.26 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: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1281282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281282 -348.1498 -348.1498 177.11208 121.14739 -317.18041 727.36926 -348.1498 0 1281300 -348.15282 -348.15282 -5.1100809 -13.245343 20.939318 -23.024218 -348.15282 0 1281400 -348.15317 -348.15317 0.1338285 -14.178356 5.1069412 9.4729002 -348.15317 0 1281500 -348.15318 -348.15318 -0.75944793 -4.0604958 2.1993833 -0.41723133 -348.15318 0 1281600 -348.15318 -348.15318 -0.5432354 -1.1742518 0.0015719252 -0.45702634 -348.15318 0 1281700 -348.15318 -348.15318 -0.069774919 -0.017416954 -0.033076027 -0.15883177 -348.15318 0 1281800 -348.15318 -348.15318 -0.03796231 -0.071177052 -0.087585011 0.044875132 -348.15318 0 1281900 -348.15318 -348.15318 -0.082387705 -0.10121687 -0.11797295 -0.027973291 -348.15318 0 1282000 -348.15318 -348.15318 0.022434168 0.012209973 0.017383174 0.037709358 -348.15318 0 1282100 -348.15318 -348.15318 -0.020166053 -0.028464065 -0.02764718 -0.0043869148 -348.15318 0 1282200 -348.15318 -348.15318 0.027830736 0.024065998 0.034643533 0.024782675 -348.15318 0 1282300 -348.15318 -348.15318 0.0028497861 0.0018483906 0.0012996413 0.0054013262 -348.15318 0 1282400 -348.15318 -348.15318 -1.0763182e-07 -8.1093703e-07 -8.2157207e-07 1.3096136e-06 -348.15318 0 1282476 -348.15318 -348.15318 -5.9279042e-09 -6.5265885e-09 -2.9712488e-09 -8.2858752e-09 -348.15318 0 Loop time of 41.3226 on 1 procs for 1194 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 = -348.149799138 -348.153182587 -348.153182587 Force two-norm initial, final = 1.01759 1.68514e-11 Force max component initial, final = 0.890008 1.0137e-11 Final line search alpha, max atom move = 1 1.0137e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.416 | 37.416 | 37.416 | 0.0 | 90.55 Neigh | 0.7785 | 0.7785 | 0.7785 | 0.0 | 1.88 Comm | 0.78472 | 0.78472 | 0.78472 | 0.0 | 1.90 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.002655 | 0.002655 | 0.002655 | 0.0 | 0.01 Other | | 2.34 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 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 : 1282476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282476 -348.00825 -348.00825 239.07216 -6.3660327 -265.624 989.2065 -348.00825 0 1282500 -348.01351 -348.01351 -9.7219162 -79.88545 90.826835 -40.107134 -348.01351 0 1282600 -348.01416 -348.01416 17.443917 34.259704 5.2717347 12.800312 -348.01416 0 1282700 -348.01418 -348.01418 -0.07257512 -0.71733299 0.20296546 0.29664218 -348.01418 0 1282800 -348.01418 -348.01418 -0.32523553 -0.88286044 -0.55738051 0.46453436 -348.01418 0 1282900 -348.01418 -348.01418 0.21665026 0.39668111 0.98567864 -0.73240897 -348.01418 0 1283000 -348.01418 -348.01418 -0.15141327 -0.128746 -0.04455434 -0.28093946 -348.01418 0 1283100 -348.01418 -348.01418 0.18493911 0.20207042 0.22957652 0.1231704 -348.01418 0 1283200 -348.01418 -348.01418 0.46524143 0.27625805 0.73583765 0.3836286 -348.01418 0 1283300 -348.01418 -348.01418 0.033295849 0.015051888 0.024889079 0.059946579 -348.01418 0 1283400 -348.01418 -348.01418 0.048669496 0.033803591 0.022678415 0.089526481 -348.01418 0 1283500 -348.01418 -348.01418 0.0023202907 0.0029637661 0.00060920588 0.0033879001 -348.01418 0 1283600 -348.01418 -348.01418 -0.0033273042 -0.0042013097 -0.0048214528 -0.00095915024 -348.01418 0 1283697 -348.01418 -348.01418 0.00034474883 0.00017814 0.00085544641 6.6008564e-07 -348.01418 0 Loop time of 42.3509 on 1 procs for 1221 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 = -348.008251929 -348.01417687 -348.01417687 Force two-norm initial, final = 1.30329 1.31463e-06 Force max component initial, final = 1.21061 1.0473e-06 Final line search alpha, max atom move = 1 1.0473e-06 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.869 | 38.869 | 38.869 | 0.0 | 91.78 Neigh | 1.0301 | 1.0301 | 1.0301 | 0.0 | 2.43 Comm | 0.80454 | 0.80454 | 0.80454 | 0.0 | 1.90 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.05 Other | | 1.624 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 Neighbor list builds = 103 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283697 -347.84291 -347.84291 282.92274 -123.77556 -213.88402 1186.4278 -347.84291 0 1283700 -347.84619 -347.84619 -144.56398 -976.05972 -765.60752 1307.9753 -347.84619 0 1283800 -347.85108 -347.85108 -7.4074745 -14.85184 2.7337795 -10.104363 -347.85108 0 1283900 -347.85113 -347.85113 0.1460451 2.681989 -5.5887746 3.3449209 -347.85113 0 1284000 -347.85113 -347.85113 -0.41512545 -1.4066728 -0.84090487 1.0022014 -347.85113 0 1284100 -347.85113 -347.85113 0.12284073 0.5800799 0.17875627 -0.39031399 -347.85113 0 1284200 -347.85113 -347.85113 -0.45704982 -0.62366548 -0.82636067 0.078876693 -347.85113 0 1284300 -347.85113 -347.85113 0.14298975 0.025944069 0.02489701 0.37812816 -347.85113 0 1284388 -347.85113 -347.85113 -0.0054173537 -0.065870749 -0.071028061 0.12064675 -347.85113 0 Loop time of 24.6263 on 1 procs for 691 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 = -347.842907764 -347.851131257 -347.851131257 Force two-norm initial, final = 1.54292 0.00019103 Force max component initial, final = 1.45234 0.000147655 Final line search alpha, max atom move = 1 0.000147655 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.015 | 22.015 | 22.015 | 0.0 | 89.40 Neigh | 1.0591 | 1.0591 | 1.0591 | 0.0 | 4.30 Comm | 0.40386 | 0.40386 | 0.40386 | 0.0 | 1.64 Output | 0.016645 | 0.016645 | 0.016645 | 0.0 | 0.07 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 1.13 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 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 : 1284388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284388 -347.66538 -347.66538 310.20016 -216.67297 -165.35743 1312.6309 -347.66538 0 1284400 -347.67322 -347.67322 -39.697273 -281.91426 397.70908 -234.88663 -347.67322 0 1284500 -347.67505 -347.67505 5.9513579 5.1300669 12.921595 -0.19758794 -347.67505 0 1284600 -347.67508 -347.67508 -1.4677846 2.0501141 -5.0213843 -1.4320835 -347.67508 0 1284700 -347.67508 -347.67508 1.4568077 2.8807297 -4.6783963 6.1680898 -347.67508 0 1284800 -347.67508 -347.67508 0.90692483 0.56804737 1.1124638 1.0402634 -347.67508 0 1284900 -347.67508 -347.67508 -1.1325665 -1.2864762 -0.67434988 -1.4368735 -347.67508 0 1285000 -347.67508 -347.67508 -0.090211729 -0.11817604 -0.20230046 0.049841309 -347.67508 0 1285100 -347.67508 -347.67508 0.024460552 0.17521141 0.1927948 -0.29462455 -347.67508 0 1285200 -347.67508 -347.67508 -0.083897145 -0.14023687 -0.14714765 0.035693078 -347.67508 0 1285300 -347.67508 -347.67508 4.4762799e-05 -0.00079459474 0.00038590146 0.00054298168 -347.67508 0 1285400 -347.67508 -347.67508 0.00016258358 0.0011158205 2.2593729e-05 -0.00065066347 -347.67508 0 1285473 -347.67508 -347.67508 -1.5291052e-06 1.5337496e-07 -2.4157587e-05 1.9416897e-05 -347.67508 0 Loop time of 37.9508 on 1 procs for 1085 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 = -347.665381937 -347.675084931 -347.675084931 Force two-norm initial, final = 1.70568 7.86532e-08 Force max component initial, final = 1.6073 2.95908e-08 Final line search alpha, max atom move = 1 2.95908e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.677 | 34.677 | 34.677 | 0.0 | 91.37 Neigh | 0.98142 | 0.98142 | 0.98142 | 0.0 | 2.59 Comm | 0.74562 | 0.74562 | 0.74562 | 0.0 | 1.96 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0025709 | 0.0025709 | 0.0025709 | 0.0 | 0.01 Other | | 1.544 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 1285473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285473 -347.48631 -347.48631 319.12329 -281.57428 -123.4596 1362.4037 -347.48631 0 1285500 -347.49561 -347.49561 11.719111 -86.235772 58.900376 62.492729 -347.49561 0 1285600 -347.4964 -347.4964 3.2583747 3.8733149 1.920228 3.9815813 -347.4964 0 1285700 -347.49641 -347.49641 -1.3054332 -0.13569232 -0.45365579 -3.3269515 -347.49641 0 1285800 -347.49641 -347.49641 0.32775441 1.7713269 -0.28109351 -0.50697019 -347.49641 0 1285900 -347.49641 -347.49641 -0.63977712 -1.0539866 -0.63163735 -0.23370739 -347.49641 0 1286000 -347.49641 -347.49641 0.10999928 0.2638833 0.11100836 -0.044893827 -347.49641 0 1286100 -347.49641 -347.49641 0.013210247 0.025860923 0.020755506 -0.0069856869 -347.49641 0 1286200 -347.49641 -347.49641 -0.008311713 -0.018779725 -0.0085766389 0.0024212247 -347.49641 0 1286300 -347.49641 -347.49641 -0.0031048204 -0.0033769553 -0.0024894259 -0.00344808 -347.49641 0 1286400 -347.49641 -347.49641 -0.0050148493 -9.7048738e-05 -0.0044945221 -0.010452977 -347.49641 0 1286500 -347.49641 -347.49641 -0.0004966008 0.0031630453 -0.00065990117 -0.0039929466 -347.49641 0 1286515 -347.49641 -347.49641 0.0029437736 0.0041618604 0.0027005058 0.0019689546 -347.49641 0 Loop time of 36.4967 on 1 procs for 1042 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 = -347.486314725 -347.496413598 -347.496413598 Force two-norm initial, final = 1.77533 7.49442e-06 Force max component initial, final = 1.66882 5.10088e-06 Final line search alpha, max atom move = 1 5.10088e-06 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.428 | 33.428 | 33.428 | 0.0 | 91.59 Neigh | 0.88193 | 0.88193 | 0.88193 | 0.0 | 2.42 Comm | 0.60469 | 0.60469 | 0.60469 | 0.0 | 1.66 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.023031 | 0.023031 | 0.023031 | 0.0 | 0.06 Other | | 1.559 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286515 -347.31427 -347.31427 310.13417 -317.44605 -89.366516 1337.2151 -347.31427 0 1286600 -347.32371 -347.32371 2.4279724 0.92697924 0.55654468 5.8003934 -347.32371 0 1286700 -347.32378 -347.32378 -0.36280261 -1.189672 -1.9601341 2.0613983 -347.32378 0 1286800 -347.32378 -347.32378 -0.4380294 -0.015401929 -0.37637179 -0.92231447 -347.32378 0 1286900 -347.32378 -347.32378 0.016721184 0.39423433 0.21012887 -0.55419965 -347.32378 0 1287000 -347.32378 -347.32378 0.012115496 0.026903301 0.0018341353 0.0076090503 -347.32378 0 1287100 -347.32378 -347.32378 -0.015218011 -0.0058550488 -0.032807174 -0.0069918098 -347.32378 0 1287200 -347.32378 -347.32378 0.00015078819 0.0024266591 -0.0017388974 -0.00023539714 -347.32378 0 1287300 -347.32378 -347.32378 4.5073697e-08 6.9733187e-07 -4.7552418e-07 -8.6586602e-08 -347.32378 0 1287400 -347.32378 -347.32378 3.4820137e-08 1.1154209e-07 -2.3755963e-08 1.6674283e-08 -347.32378 0 1287500 -347.32378 -347.32378 5.5665275e-09 -5.9986839e-09 6.6505057e-09 1.6047761e-08 -347.32378 0 1287530 -347.32378 -347.32378 4.1801151e-09 4.8610069e-09 -9.1744263e-10 8.5967811e-09 -347.32378 0 Loop time of 35.4934 on 1 procs for 1015 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 = -347.314273199 -347.32378309 -347.32378309 Force two-norm initial, final = 1.74953 1.54705e-11 Force max component initial, final = 1.63857 1.05325e-11 Final line search alpha, max atom move = 1 1.05325e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.042 | 32.042 | 32.042 | 0.0 | 90.28 Neigh | 1.0701 | 1.0701 | 1.0701 | 0.0 | 3.01 Comm | 0.56859 | 0.56859 | 0.56859 | 0.0 | 1.60 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0022814 | 0.0022814 | 0.0022814 | 0.0 | 0.01 Other | | 1.81 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1287530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287530 -347.35938 -347.35938 -61.119094 -1.0912352 84.077619 -266.34367 -347.35938 0 1287600 -347.35977 -347.35977 -0.81272185 0.26753994 0.84044199 -3.5461475 -347.35977 0 1287700 -347.35978 -347.35978 0.15454386 0.37221017 0.34536104 -0.25393963 -347.35978 0 1287800 -347.35978 -347.35978 -0.10252453 -0.1511505 -0.11554286 -0.040880245 -347.35978 0 1287900 -347.35978 -347.35978 0.039147547 -0.055273771 0.19203888 -0.019322473 -347.35978 0 1288000 -347.35978 -347.35978 -0.0064566843 -0.0017798245 -0.0077392763 -0.0098509521 -347.35978 0 1288100 -347.35978 -347.35978 4.480525e-05 0.00030237681 7.2816825e-05 -0.00024077788 -347.35978 0 1288181 -347.35978 -347.35978 2.5009804e-06 5.0062376e-07 -1.2487949e-06 8.2511124e-06 -347.35978 0 Loop time of 22.5509 on 1 procs for 651 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 = -347.359375915 -347.35977571 -347.35977571 Force two-norm initial, final = 0.354215 2.12125e-08 Force max component initial, final = 0.326486 1.01146e-08 Final line search alpha, max atom move = 1 1.01146e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.785 | 20.785 | 20.785 | 0.0 | 92.17 Neigh | 0.44262 | 0.44262 | 0.44262 | 0.0 | 1.96 Comm | 0.4154 | 0.4154 | 0.4154 | 0.0 | 1.84 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.00 Modify | 0.0018084 | 0.0018084 | 0.0018084 | 0.0 | 0.01 Other | | 0.9056 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1288181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288181 -347.19438 -347.19438 283.56356 -330.63022 -50.648085 1231.969 -347.19438 0 1288200 -347.20129 -347.20129 6.1105322 -17.427111 38.372115 -2.6134074 -347.20129 0 1288300 -347.20233 -347.20233 -6.5477136 -17.792838 -4.9582667 3.1079636 -347.20233 0 1288400 -347.20234 -347.20234 -0.6997488 0.54053354 1.9493244 -4.5891043 -347.20234 0 1288500 -347.20234 -347.20234 -0.5118756 1.2452709 -1.0769989 -1.7038988 -347.20234 0 1288600 -347.20234 -347.20234 -0.32952981 0.023025241 -1.1319288 0.12031417 -347.20234 0 1288700 -347.20234 -347.20234 0.075519775 -0.0095718693 0.18699093 0.04914026 -347.20234 0 1288800 -347.20234 -347.20234 0.024132967 0.02955992 0.010618078 0.032220901 -347.20234 0 1288900 -347.20234 -347.20234 0.00056967518 0.0053090843 -0.00048112053 -0.0031189382 -347.20234 0 1289000 -347.20234 -347.20234 0.0015845833 0.0026197729 -0.004034147 0.0061681239 -347.20234 0 1289100 -347.20234 -347.20234 -2.7144704e-06 2.8978497e-08 2.5399083e-06 -1.0712298e-05 -347.20234 0 1289200 -347.20234 -347.20234 -1.4110722e-07 -4.8243144e-07 -2.4110148e-08 8.321994e-08 -347.20234 0 1289213 -347.20234 -347.20234 1.9803582e-08 -1.2923322e-07 -1.2885354e-07 3.1749751e-07 -347.20234 0 Loop time of 35.9667 on 1 procs for 1032 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 = -347.194381345 -347.202342955 -347.202342955 Force two-norm initial, final = 1.62039 4.53574e-10 Force max component initial, final = 1.51004 3.89111e-10 Final line search alpha, max atom move = 1 3.89111e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.589 | 32.589 | 32.589 | 0.0 | 90.61 Neigh | 0.89026 | 0.89026 | 0.89026 | 0.0 | 2.48 Comm | 0.6565 | 0.6565 | 0.6565 | 0.0 | 1.83 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0023069 | 0.0023069 | 0.0023069 | 0.0 | 0.01 Other | | 1.828 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289213 -347.05502 -347.05502 254.76833 -316.56957 -33.550615 1114.4252 -347.05502 0 1289300 -347.06137 -347.06137 5.9204718 11.411923 0.59268023 5.7568122 -347.06137 0 1289400 -347.06144 -347.06144 4.4320062 5.3732229 1.7582304 6.1645654 -347.06144 0 1289500 -347.06144 -347.06144 -0.33394422 1.0678649 -1.006367 -1.0633306 -347.06144 0 1289600 -347.06144 -347.06144 -0.048258037 0.20537622 0.63190279 -0.98205312 -347.06144 0 1289700 -347.06144 -347.06144 0.026914001 0.016610476 0.036474707 0.02765682 -347.06144 0 1289800 -347.06144 -347.06144 4.1886618e-05 0.00030704038 4.311077e-05 -0.00022449129 -347.06144 0 1289873 -347.06144 -347.06144 7.907614e-07 -8.612719e-06 1.9070957e-06 9.0779074e-06 -347.06144 0 Loop time of 23.1916 on 1 procs for 660 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 = -347.055015342 -347.061437169 -347.061437169 Force two-norm initial, final = 1.47037 2.98014e-08 Force max component initial, final = 1.36644 1.11296e-08 Final line search alpha, max atom move = 1 1.11296e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.284 | 21.284 | 21.284 | 0.0 | 91.77 Neigh | 0.62387 | 0.62387 | 0.62387 | 0.0 | 2.69 Comm | 0.38792 | 0.38792 | 0.38792 | 0.0 | 1.67 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.09 Other | | 0.874 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1289873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289873 -346.93582 -346.93582 220.78782 -283.23719 -19.102371 964.70302 -346.93582 0 1289900 -346.94023 -346.94023 8.0790168 -52.864886 38.515293 38.586643 -346.94023 0 1290000 -346.94058 -346.94058 0.27479238 4.6972796 -11.75292 7.8800178 -346.94058 0 1290100 -346.94058 -346.94058 -0.71626287 -2.6684942 -0.091259904 0.61096555 -346.94058 0 1290200 -346.94058 -346.94058 0.020474159 0.4478437 0.4521596 -0.83858082 -346.94058 0 1290300 -346.94058 -346.94058 0.03743431 -0.17848475 0.21544364 0.07534404 -346.94058 0 1290400 -346.94058 -346.94058 0.12434365 0.039550776 0.25543914 0.07804105 -346.94058 0 1290500 -346.94058 -346.94058 0.036124934 0.035914917 0.0038810383 0.068578846 -346.94058 0 1290600 -346.94058 -346.94058 -0.011997815 -0.011574503 -0.013974944 -0.010443998 -346.94058 0 1290700 -346.94058 -346.94058 -6.6904472e-08 1.3040187e-06 1.0774007e-06 -2.5821328e-06 -346.94058 0 1290800 -346.94058 -346.94058 -1.179061e-08 -1.4700254e-08 -6.1019627e-09 -1.4569613e-08 -346.94058 0 1290900 -346.94058 -346.94058 -1.5691415e-08 -5.8084545e-08 -1.0973154e-08 2.1983453e-08 -346.94058 0 1290928 -346.94058 -346.94058 -3.6413608e-09 3.5539293e-08 -1.6462085e-08 -3.000129e-08 -346.94058 0 Loop time of 36.661 on 1 procs for 1055 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 = -346.93581901 -346.940579547 -346.940579547 Force two-norm initial, final = 1.27519 6.08997e-11 Force max component initial, final = 1.18324 4.36087e-11 Final line search alpha, max atom move = 1 4.36087e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.537 | 33.537 | 33.537 | 0.0 | 91.48 Neigh | 0.89939 | 0.89939 | 0.89939 | 0.0 | 2.45 Comm | 0.55402 | 0.55402 | 0.55402 | 0.0 | 1.51 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.018651 | 0.018651 | 0.018651 | 0.0 | 0.05 Other | | 1.651 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1290928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290928 -346.83891 -346.83891 179.31674 -238.90259 -12.976214 789.82901 -346.83891 0 1291000 -346.84205 -346.84205 -5.8404691 1.6513098 -13.44453 -5.7281874 -346.84205 0 1291100 -346.84209 -346.84209 -2.7564789 -4.9505089 1.0880321 -4.40696 -346.84209 0 1291200 -346.84209 -346.84209 -1.4063929 0.30591629 -2.3148874 -2.2102077 -346.84209 0 1291300 -346.84209 -346.84209 0.17754572 -0.058159206 0.24005803 0.35073833 -346.84209 0 1291400 -346.84209 -346.84209 0.15321832 0.1426079 0.22818024 0.088866809 -346.84209 0 1291500 -346.84209 -346.84209 0.20921431 0.38543998 0.15777636 0.084426594 -346.84209 0 1291600 -346.84209 -346.84209 0.019951633 0.025030211 0.032187004 0.0026376848 -346.84209 0 1291700 -346.84209 -346.84209 0.0046990902 0.018018753 -0.013463988 0.0095425047 -346.84209 0 1291751 -346.84209 -346.84209 -0.0066699425 -0.011524136 0.0028776113 -0.011363303 -346.84209 0 Loop time of 27.4753 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.838909534 -346.8420873 -346.8420873 Force two-norm initial, final = 1.0462 2.55786e-05 Force max component initial, final = 0.969025 1.41437e-05 Final line search alpha, max atom move = 1 1.41437e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.256 | 25.256 | 25.256 | 0.0 | 91.92 Neigh | 0.78759 | 0.78759 | 0.78759 | 0.0 | 2.87 Comm | 0.49454 | 0.49454 | 0.49454 | 0.0 | 1.80 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.0018411 | 0.0018411 | 0.0018411 | 0.0 | 0.01 Other | | 0.9354 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1291751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291751 -346.76558 -346.76558 137.29054 -183.19258 -6.0909955 601.15521 -346.76558 0 1291800 -346.76737 -346.76737 -10.498723 1.0041026 -19.177559 -13.322713 -346.76737 0 1291900 -346.76742 -346.76742 1.4285664 -1.9789294 1.0479202 5.2167085 -346.76742 0 1292000 -346.76742 -346.76742 -0.39635543 1.6993326 -2.2601598 -0.62823909 -346.76742 0 1292100 -346.76742 -346.76742 0.028379203 -0.1023613 1.9821545 -1.7946556 -346.76742 0 1292200 -346.76742 -346.76742 0.02806826 -0.43875048 0.23319078 0.28976448 -346.76742 0 1292300 -346.76742 -346.76742 -0.27410154 -0.26646657 -0.24298489 -0.31285317 -346.76742 0 1292400 -346.76742 -346.76742 -0.1871534 -0.057928164 -0.19898202 -0.30455003 -346.76742 0 1292500 -346.76742 -346.76742 0.12538702 0.1554477 0.095102575 0.12561077 -346.76742 0 1292600 -346.76742 -346.76742 -0.00059820539 -0.00058419966 -0.00034136915 -0.00086904735 -346.76742 0 1292700 -346.76742 -346.76742 -4.6426296e-07 -8.0131684e-07 1.1815232e-06 -1.7729953e-06 -346.76742 0 1292800 -346.76742 -346.76742 1.3636126e-07 6.5469641e-08 -2.2021808e-07 5.6383224e-07 -346.76742 0 1292900 -346.76742 -346.76742 -9.8766068e-09 2.0836942e-08 -6.1721914e-08 1.1255152e-08 -346.76742 0 1293000 -346.76742 -346.76742 -1.5360917e-10 1.8264447e-09 -2.3064308e-12 -2.2849658e-09 -346.76742 0 1293020 -346.76742 -346.76742 3.8999586e-09 -1.9386146e-09 -6.7994592e-11 1.3706485e-08 -346.76742 0 Loop time of 42.0359 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.765579826 -346.767421136 -346.767421136 Force two-norm initial, final = 0.796589 1.73862e-11 Force max component initial, final = 0.737719 1.68196e-11 Final line search alpha, max atom move = 1 1.68196e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.442 | 38.442 | 38.442 | 0.0 | 91.45 Neigh | 0.87439 | 0.87439 | 0.87439 | 0.0 | 2.08 Comm | 0.86703 | 0.86703 | 0.86703 | 0.0 | 2.06 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0028183 | 0.0028183 | 0.0028183 | 0.0 | 0.01 Other | | 1.849 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1293020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293020 -346.71664 -346.71664 91.349869 -123.87092 -3.1928997 401.11343 -346.71664 0 1293100 -346.71747 -346.71747 0.5169615 5.3410273 -2.4825614 -1.3075814 -346.71747 0 1293200 -346.71748 -346.71748 2.2622829 1.3751969 2.991301 2.4203509 -346.71748 0 1293300 -346.71748 -346.71748 -0.8627784 -1.1360986 -0.99501957 -0.45721698 -346.71748 0 1293396 -346.71748 -346.71748 0.0030374964 -0.0067624287 0.005894896 0.0099800219 -346.71748 0 Loop time of 12.6384 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.716642734 -346.717475842 -346.717475842 Force two-norm initial, final = 0.532284 2.7115e-05 Force max component initial, final = 0.492325 1.22492e-05 Final line search alpha, max atom move = 1 1.22492e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.464 | 11.464 | 11.464 | 0.0 | 90.71 Neigh | 0.52337 | 0.52337 | 0.52337 | 0.0 | 4.14 Comm | 0.24547 | 0.24547 | 0.24547 | 0.0 | 1.94 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.4049 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1293396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293396 -346.69248 -346.69248 43.965461 -63.925447 -2.1818992 198.00373 -346.69248 0 1293400 -346.69262 -346.69262 -24.012107 37.289984 -54.424427 -54.901879 -346.69262 0 1293500 -346.6927 -346.6927 -2.4743838 -2.4099691 -2.4063432 -2.6068391 -346.6927 0 1293600 -346.6927 -346.6927 -1.6400799 -0.66037125 -2.1186257 -2.1412428 -346.6927 0 1293700 -346.6927 -346.6927 0.49841165 2.0309453 0.55353353 -1.0892439 -346.6927 0 1293800 -346.6927 -346.6927 0.34044558 1.1597407 0.49513326 -0.63353727 -346.6927 0 1293900 -346.6927 -346.6927 -0.0012461497 -0.0045367443 0.0012964084 -0.00049811307 -346.6927 0 1294000 -346.6927 -346.6927 0.00065419061 -8.443145e-05 0.00095051828 0.001096485 -346.6927 0 1294100 -346.6927 -346.6927 3.8599798e-08 1.0493208e-06 1.3472311e-06 -2.2807525e-06 -346.6927 0 1294200 -346.6927 -346.6927 1.0715282e-09 -5.8560735e-09 -7.7978649e-09 1.6868523e-08 -346.6927 0 1294279 -346.6927 -346.6927 -1.4889304e-08 1.6714089e-08 1.0088972e-08 -7.1470973e-08 -346.6927 0 Loop time of 28.8168 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 = -346.692482794 -346.692700108 -346.692700108 Force two-norm initial, final = 0.264283 9.112e-11 Force max component initial, final = 0.243059 8.77331e-11 Final line search alpha, max atom move = 1 8.77331e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.983 | 26.983 | 26.983 | 0.0 | 93.64 Neigh | 0.20384 | 0.20384 | 0.20384 | 0.0 | 0.71 Comm | 0.30918 | 0.30918 | 0.30918 | 0.0 | 1.07 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0019112 | 0.0019112 | 0.0019112 | 0.0 | 0.01 Other | | 1.318 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1294279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294279 -346.69327 -346.69327 -1.8450671 0.47154122 -0.47972089 -5.5270218 -346.69327 0 1294300 -346.69329 -346.69329 4.1933248 4.3566962 5.0813167 3.1419614 -346.69329 0 1294400 -346.69329 -346.69329 -0.79145756 -1.4727218 -0.80377855 -0.097872352 -346.69329 0 1294500 -346.69329 -346.69329 0.49886784 1.578627 1.02081 -1.1028334 -346.69329 0 1294600 -346.69329 -346.69329 -0.49035057 -0.18199884 -0.34745498 -0.94159789 -346.69329 0 1294700 -346.69329 -346.69329 -0.065077953 -0.019149619 -0.11313254 -0.062951697 -346.69329 0 1294800 -346.69329 -346.69329 0.005977684 -0.0068540323 0.020879136 0.0039079485 -346.69329 0 1294900 -346.69329 -346.69329 -0.001399879 -0.00072861435 -0.0037761618 0.00030513931 -346.69329 0 1295000 -346.69329 -346.69329 0.0002769307 0.00032379275 0.00043298228 7.4017087e-05 -346.69329 0 1295100 -346.69329 -346.69329 -4.4630999e-08 -1.0417349e-07 3.59719e-08 -6.5691409e-08 -346.69329 0 1295200 -346.69329 -346.69329 4.8521098e-09 3.0579261e-10 1.1311184e-08 2.9393523e-09 -346.69329 0 1295225 -346.69329 -346.69329 -5.4483325e-09 1.325829e-08 -1.0678926e-08 -1.8924362e-08 -346.69329 0 Loop time of 30.5564 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.693271947 -346.693288487 -346.693288487 Force two-norm initial, final = 0.0198946 3.14968e-11 Force max component initial, final = 0.00709303 2.3232e-11 Final line search alpha, max atom move = 1 2.3232e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.166 | 29.166 | 29.166 | 0.0 | 95.45 Neigh | 0.053109 | 0.053109 | 0.053109 | 0.0 | 0.17 Comm | 0.3898 | 0.3898 | 0.3898 | 0.0 | 1.28 Output | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.00 Modify | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.01 Other | | 0.9449 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295225 -346.71899 -346.71899 -45.675689 65.190828 1.8658753 -204.08377 -346.71899 0 1295300 -346.71922 -346.71922 0.71609671 -2.8221244 6.8558634 -1.8854489 -346.71922 0 1295400 -346.71922 -346.71922 0.30243446 -0.029079856 0.19024851 0.74613474 -346.71922 0 1295500 -346.71922 -346.71922 0.75841318 0.04972382 1.7915795 0.43393625 -346.71922 0 1295600 -346.71922 -346.71922 -0.0020076305 0.017186808 -0.035210275 0.012000576 -346.71922 0 1295700 -346.71922 -346.71922 -0.022303127 -0.037330802 -0.007618805 -0.021959773 -346.71922 0 1295800 -346.71922 -346.71922 -0.0019636826 -0.010629524 0.0077343545 -0.0029958786 -346.71922 0 1295900 -346.71922 -346.71922 -0.0069880873 -0.018955062 -0.030359868 0.028350669 -346.71922 0 1295906 -346.71922 -346.71922 -0.036458153 -0.031566164 -0.049843874 -0.027964421 -346.71922 0 Loop time of 22.3168 on 1 procs for 681 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.718988968 -346.719221679 -346.719221679 Force two-norm initial, final = 0.271998 9.30877e-05 Force max component initial, final = 0.250538 6.11865e-05 Final line search alpha, max atom move = 1 6.11865e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.626 | 20.626 | 20.626 | 0.0 | 92.43 Neigh | 0.31772 | 0.31772 | 0.31772 | 0.0 | 1.42 Comm | 0.33056 | 0.33056 | 0.33056 | 0.0 | 1.48 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.001569 | 0.001569 | 0.001569 | 0.0 | 0.01 Other | | 1.04 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51865 ave 51865 max 51865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51865 Ave neighs/atom = 447.112 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 : 1295906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295906 -346.76943 -346.76943 -91.586868 122.50674 1.8976607 -399.16501 -346.76943 0 1296000 -346.77027 -346.77027 -11.013477 -10.746222 -9.936202 -12.358006 -346.77027 0 1296100 -346.77028 -346.77028 -0.20157137 0.019035013 -0.09856975 -0.52517937 -346.77028 0 1296200 -346.77028 -346.77028 0.27354178 0.017531192 0.092541614 0.71055252 -346.77028 0 1296300 -346.77028 -346.77028 -0.026723721 -0.055588467 -0.0011370192 -0.023445678 -346.77028 0 1296400 -346.77028 -346.77028 0.0088272877 0.0036216378 0.0085079618 0.014352263 -346.77028 0 1296500 -346.77028 -346.77028 0.0040055896 0.0029206454 0.010594335 -0.0014982118 -346.77028 0 1296595 -346.77028 -346.77028 -0.0013796808 -0.0018629386 -0.003823529 0.0015474251 -346.77028 0 Loop time of 22.8526 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.769426011 -346.770276978 -346.770276978 Force two-norm initial, final = 0.529246 8.32859e-06 Force max component initial, final = 0.489992 4.6931e-06 Final line search alpha, max atom move = 1 4.6931e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.894 | 20.894 | 20.894 | 0.0 | 91.43 Neigh | 0.51367 | 0.51367 | 0.51367 | 0.0 | 2.25 Comm | 0.4636 | 0.4636 | 0.4636 | 0.0 | 2.03 Output | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.09 Modify | 0.0016904 | 0.0016904 | 0.0016904 | 0.0 | 0.01 Other | | 0.9591 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51869 ave 51869 max 51869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51869 Ave neighs/atom = 447.147 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 : 1296595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296595 -346.84414 -346.84414 -132.48318 178.0853 6.7628688 -582.29772 -346.84414 0 1296600 -346.84535 -346.84535 -125.23226 -10.112623 -67.079715 -298.50443 -346.84535 0 1296700 -346.84596 -346.84596 -4.2252902 -4.5766564 -0.14737705 -7.951837 -346.84596 0 1296800 -346.84597 -346.84597 1.3860619 3.0453359 0.90038284 0.21246684 -346.84597 0 1296900 -346.84597 -346.84597 -0.50310129 -0.34691863 -0.18019088 -0.98219436 -346.84597 0 1297000 -346.84597 -346.84597 -0.28421522 -0.11442177 -0.49184994 -0.24637396 -346.84597 0 1297100 -346.84597 -346.84597 0.03270545 0.02845524 0.08152794 -0.011866829 -346.84597 0 1297200 -346.84597 -346.84597 -0.010772504 -0.016324202 -0.0058244209 -0.01016889 -346.84597 0 1297261 -346.84597 -346.84597 0.0064238651 0.012392849 0.0058129036 0.0010658427 -346.84597 0 Loop time of 22.4726 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.844144749 -346.845973679 -346.845973679 Force two-norm initial, final = 0.771835 2.01782e-05 Force max component initial, final = 0.714704 1.52067e-05 Final line search alpha, max atom move = 1 1.52067e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 90.43 Neigh | 0.84586 | 0.84586 | 0.84586 | 0.0 | 3.76 Comm | 0.38727 | 0.38727 | 0.38727 | 0.0 | 1.72 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01 Other | | 0.9158 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 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 : 1297261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297261 -346.94231 -346.94231 -172.45187 225.96017 11.639301 -754.95507 -346.94231 0 1297300 -346.94523 -346.94523 66.700206 10.197303 138.4865 51.416814 -346.94523 0 1297400 -346.94541 -346.94541 -8.4189889 -13.102469 -6.9430915 -5.2114059 -346.94541 0 1297500 -346.94542 -346.94542 -0.49741023 -1.7304138 0.69242887 -0.45424575 -346.94542 0 1297600 -346.94542 -346.94542 2.0381512 2.0973085 1.4895706 2.5275744 -346.94542 0 1297700 -346.94542 -346.94542 -0.087875069 0.0059231301 -0.023042033 -0.2465063 -346.94542 0 1297759 -346.94542 -346.94542 -0.015813209 -0.0077401812 -0.0060606116 -0.033638833 -346.94542 0 Loop time of 17.2617 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.942306907 -346.945418941 -346.945418941 Force two-norm initial, final = 0.998948 6.06716e-05 Force max component initial, final = 0.92645 4.12825e-05 Final line search alpha, max atom move = 1 4.12825e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 87.75 Neigh | 1.0785 | 1.0785 | 1.0785 | 0.0 | 6.25 Comm | 0.29755 | 0.29755 | 0.29755 | 0.0 | 1.72 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.7379 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 106 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 : 1297759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297759 -347.06254 -347.06254 -208.22321 264.16537 18.385441 -907.22043 -347.06254 0 1297800 -347.06693 -347.06693 -21.348628 8.840368 -47.713969 -25.172283 -347.06693 0 1297900 -347.06713 -347.06713 1.9999132 -2.3219239 1.1137799 7.2078836 -347.06713 0 1298000 -347.06713 -347.06713 1.4641286 2.2238115 1.9290989 0.2394755 -347.06713 0 1298100 -347.06713 -347.06713 0.93881692 0.47949229 0.23831875 2.0986397 -347.06713 0 1298200 -347.06714 -347.06714 0.60256371 1.9438586 0.2782659 -0.41443341 -347.06714 0 1298300 -347.06714 -347.06714 -0.10083833 -0.12185822 0.091148315 -0.27180507 -347.06714 0 1298400 -347.06714 -347.06714 0.075762646 0.10822585 0.0028329753 0.11622911 -347.06714 0 1298500 -347.06714 -347.06714 0.0013378505 0.0011019622 -0.014612576 0.017524165 -347.06714 0 1298600 -347.06714 -347.06714 0.021425774 0.041799052 0.031151558 -0.0086732875 -347.06714 0 1298700 -347.06714 -347.06714 -0.00096839631 0.0036960221 0.0017724677 -0.0083736787 -347.06714 0 1298800 -347.06714 -347.06714 -0.017318327 -0.016329062 -0.012911443 -0.022714477 -347.06714 0 1298900 -347.06714 -347.06714 -0.0025513977 -0.005714995 -0.00019195049 -0.0017472477 -347.06714 0 1299000 -347.06714 -347.06714 -0.00046409148 -5.5524411e-05 -0.00074620693 -0.0005905431 -347.06714 0 1299100 -347.06714 -347.06714 1.2540817e-06 6.7097678e-06 -7.9753805e-05 7.6806282e-05 -347.06714 0 1299105 -347.06714 -347.06714 9.2511246e-06 8.1729604e-06 1.3923377e-05 5.6570361e-06 -347.06714 0 Loop time of 44.0426 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.062541772 -347.06713552 -347.06713552 Force two-norm initial, final = 1.1983 2.93779e-08 Force max component initial, final = 1.11304 1.70784e-08 Final line search alpha, max atom move = 1 1.70784e-08 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.958 | 40.958 | 40.958 | 0.0 | 93.00 Neigh | 0.57912 | 0.57912 | 0.57912 | 0.0 | 1.31 Comm | 0.5191 | 0.5191 | 0.5191 | 0.0 | 1.18 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.023298 | 0.023298 | 0.023298 | 0.0 | 0.05 Other | | 1.963 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299105 -347.20265 -347.20265 -237.63505 291.76317 31.663791 -1036.3321 -347.20265 0 1299200 -347.20871 -347.20871 4.8109735 23.222325 43.175946 -51.965351 -347.20871 0 1299300 -347.20877 -347.20877 -0.81737203 -1.3518168 -0.24017364 -0.86012565 -347.20877 0 1299400 -347.20878 -347.20878 -1.0105295 -0.65679829 -2.4858885 0.1110983 -347.20878 0 1299500 -347.20878 -347.20878 0.029167573 0.34651695 -0.029230364 -0.22978387 -347.20878 0 1299600 -347.20878 -347.20878 -0.0078453249 -0.13875519 0.06706304 0.048156177 -347.20878 0 1299700 -347.20878 -347.20878 -0.0012074436 0.00081189752 -0.011356329 0.0069221003 -347.20878 0 1299800 -347.20878 -347.20878 -3.5056678e-05 -4.324334e-05 0.00057864899 -0.00064057569 -347.20878 0 1299846 -347.20878 -347.20878 5.4895392e-05 0.00024924174 0.000207812 -0.00029236756 -347.20878 0 Loop time of 25.074 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.202649169 -347.208776775 -347.208776775 Force two-norm initial, final = 1.36616 9.16376e-07 Force max component initial, final = 1.27108 3.58629e-07 Final line search alpha, max atom move = 1 3.58629e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.711 | 22.711 | 22.711 | 0.0 | 90.57 Neigh | 0.97084 | 0.97084 | 0.97084 | 0.0 | 3.87 Comm | 0.34681 | 0.34681 | 0.34681 | 0.0 | 1.38 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.0016096 | 0.0016096 | 0.0016096 | 0.0 | 0.01 Other | | 1.044 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1299846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299846 -347.35925 -347.35925 -260.76663 301.66701 47.646181 -1131.6131 -347.35925 0 1299900 -347.36657 -347.36657 -43.195319 -92.543025 -15.513298 -21.529634 -347.36657 0 1300000 -347.36676 -347.36676 -1.8362386 -1.8212396 -0.90916289 -2.7783133 -347.36676 0 1300100 -347.36677 -347.36677 -1.3086137 -3.7151368 2.9962048 -3.206909 -347.36677 0 1300200 -347.36677 -347.36677 0.60797013 0.63182435 0.68951351 0.50257254 -347.36677 0 1300300 -347.36677 -347.36677 0.54085251 0.21733211 0.05342194 1.3518035 -347.36677 0 1300400 -347.36677 -347.36677 0.0301399 0.066752255 -0.0071060767 0.030773522 -347.36677 0 1300500 -347.36677 -347.36677 0.00072147144 0.0022350903 0.0062283805 -0.0062990565 -347.36677 0 1300600 -347.36677 -347.36677 -1.181043e-06 -1.8985655e-05 1.4746622e-05 6.9590462e-07 -347.36677 0 1300700 -347.36677 -347.36677 1.595337e-07 -4.9996696e-08 8.1000837e-08 4.4759695e-07 -347.36677 0 1300764 -347.36677 -347.36677 -8.6483875e-10 -4.8835029e-09 -3.0972719e-09 5.3862586e-09 -347.36677 0 Loop time of 30.3347 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.359253842 -347.366767562 -347.366767562 Force two-norm initial, final = 1.4876 1.76767e-11 Force max component initial, final = 1.38749 6.60504e-12 Final line search alpha, max atom move = 1 6.60504e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.58 | 27.58 | 27.58 | 0.0 | 90.92 Neigh | 0.71263 | 0.71263 | 0.71263 | 0.0 | 2.35 Comm | 0.62696 | 0.62696 | 0.62696 | 0.0 | 2.07 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.01 Other | | 1.412 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300764 -347.52742 -347.52742 -276.17378 290.74964 69.260195 -1188.5312 -347.52742 0 1300800 -347.53521 -347.53521 13.881105 59.325221 -52.888906 35.206998 -347.53521 0 1300900 -347.53591 -347.53591 -7.2713862 -32.761498 -14.850613 25.797953 -347.53591 0 1301000 -347.53592 -347.53592 1.2619368 6.788848 -2.2387113 -0.7643262 -347.53592 0 1301100 -347.53592 -347.53592 0.35719384 -0.0033671592 1.1169596 -0.042010935 -347.53592 0 1301200 -347.53592 -347.53592 -0.12997423 -0.1572781 -0.18773837 -0.044906228 -347.53592 0 1301300 -347.53592 -347.53592 -0.078143367 -0.097724168 -0.10618506 -0.030520876 -347.53592 0 1301400 -347.53592 -347.53592 -0.019386133 -0.026348401 -0.026757335 -0.0050526626 -347.53592 0 1301500 -347.53592 -347.53592 0.0087057858 0.015496091 0.022070927 -0.011449661 -347.53592 0 1301600 -347.53592 -347.53592 0.0061110607 0.0038032736 0.0032024034 0.011327505 -347.53592 0 1301700 -347.53592 -347.53592 -0.00024255662 -0.0023867263 -0.0018599416 0.0035189981 -347.53592 0 1301774 -347.53592 -347.53592 0.00014864053 0.0046829274 0.0027694271 -0.0070064329 -347.53592 0 Loop time of 33.8887 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.527420047 -347.535922488 -347.535922488 Force two-norm initial, final = 1.55644 1.26663e-05 Force max component initial, final = 1.45677 8.58906e-06 Final line search alpha, max atom move = 1 8.58906e-06 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.672 | 30.672 | 30.672 | 0.0 | 90.51 Neigh | 1.2831 | 1.2831 | 1.2831 | 0.0 | 3.79 Comm | 0.57843 | 0.57843 | 0.57843 | 0.0 | 1.71 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 1.353 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 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 : 1301774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301774 -347.70031 -347.70031 -281.13414 256.64225 98.091878 -1198.1365 -347.70031 0 1301800 -347.70817 -347.70817 -46.908929 -110.53929 31.703326 -61.890827 -347.70817 0 1301900 -347.70903 -347.70903 24.40052 13.827523 70.347943 -10.973905 -347.70903 0 1302000 -347.70915 -347.70915 -0.28520037 0.4427615 0.21471734 -1.51308 -347.70915 0 1302100 -347.70915 -347.70915 0.34535714 0.45487649 0.36427137 0.21692356 -347.70915 0 1302200 -347.70915 -347.70915 0.090692306 -0.2441045 0.43195002 0.084231393 -347.70915 0 1302300 -347.70915 -347.70915 0.11491262 0.45138256 -0.48586441 0.3792197 -347.70915 0 1302400 -347.70915 -347.70915 -0.0067303005 0.037975809 -0.13231968 0.074152968 -347.70915 0 1302500 -347.70915 -347.70915 -0.032354068 0.051269183 -0.020353877 -0.12797751 -347.70915 0 1302600 -347.70915 -347.70915 -0.029289271 -0.0086728813 -0.033358415 -0.045836518 -347.70915 0 1302700 -347.70915 -347.70915 -0.019968555 -0.018326972 -0.026273946 -0.015304745 -347.70915 0 1302773 -347.70915 -347.70915 -0.024135017 -0.042732287 -0.033788429 0.0041156642 -347.70915 0 Loop time of 33.4444 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 = -347.700312047 -347.709149906 -347.709149906 Force two-norm initial, final = 1.56206 7.16042e-05 Force max component initial, final = 1.46802 5.2328e-05 Final line search alpha, max atom move = 1 5.2328e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.138 | 30.138 | 30.138 | 0.0 | 90.11 Neigh | 1.1358 | 1.1358 | 1.1358 | 0.0 | 3.40 Comm | 0.6784 | 0.6784 | 0.6784 | 0.0 | 2.03 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0022454 | 0.0022454 | 0.0022454 | 0.0 | 0.01 Other | | 1.49 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302773 -347.8691 -347.8691 -268.66545 198.51584 135.8911 -1140.4033 -347.8691 0 1302800 -347.87611 -347.87611 -92.919112 -130.91337 -24.787687 -123.05628 -347.87611 0 1302900 -347.87724 -347.87724 14.56416 29.68728 24.240497 -10.235298 -347.87724 0 1303000 -347.87735 -347.87735 -5.158436 -7.6497298 -5.9912203 -1.8343578 -347.87735 0 1303100 -347.87735 -347.87735 0.46341865 0.60393182 0.68423836 0.10208578 -347.87735 0 1303200 -347.87736 -347.87736 0.56765103 0.87341159 0.09598237 0.73355912 -347.87736 0 1303300 -347.87736 -347.87736 0.058885529 0.11012326 -0.32503167 0.391565 -347.87736 0 1303400 -347.87736 -347.87736 -0.012129886 -0.0042409631 -0.080856504 0.048707809 -347.87736 0 1303500 -347.87736 -347.87736 0.01833388 0.017445533 0.026188376 0.011367731 -347.87736 0 1303600 -347.87736 -347.87736 -0.0027727254 -0.007450207 0.0040992019 -0.0049671711 -347.87736 0 1303621 -347.87736 -347.87736 0.01041559 0.01524432 0.0074692904 0.0085331611 -347.87736 0 Loop time of 28.4905 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.86910498 -347.877355343 -347.877355343 Force two-norm initial, final = 1.48254 2.42937e-05 Force max component initial, final = 1.39679 1.86618e-05 Final line search alpha, max atom move = 1 1.86618e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.727 | 25.727 | 25.727 | 0.0 | 90.30 Neigh | 1.0473 | 1.0473 | 1.0473 | 0.0 | 3.68 Comm | 0.53562 | 0.53562 | 0.53562 | 0.0 | 1.88 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 1.178 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303621 -348.02316 -348.02316 -243.63042 113.44552 178.90007 -1023.2369 -348.02316 0 1303700 -348.02965 -348.02965 -73.454034 -67.724351 -101.46367 -51.174081 -348.02965 0 1303800 -348.02991 -348.02991 4.1706468 -0.97407251 -10.265833 23.751846 -348.02991 0 1303900 -348.02993 -348.02993 0.55669306 1.725166 0.33468775 -0.3897746 -348.02993 0 1304000 -348.02993 -348.02993 -0.86172316 -0.72216096 -1.6343965 -0.22861205 -348.02993 0 1304100 -348.02993 -348.02993 0.31350999 0.21434319 0.41510542 0.31108137 -348.02993 0 1304200 -348.02993 -348.02993 -0.0027990601 0.35938442 -0.043448372 -0.32433323 -348.02993 0 1304300 -348.02993 -348.02993 -0.11082215 -0.12104841 0.13565471 -0.34707276 -348.02993 0 1304400 -348.02993 -348.02993 -0.033801248 -0.088585638 -0.038485807 0.025667702 -348.02993 0 1304500 -348.02993 -348.02993 -0.051955748 -0.045683693 -0.043059272 -0.067124278 -348.02993 0 1304600 -348.02993 -348.02993 -0.075335356 -0.048142879 -0.039884927 -0.13797826 -348.02993 0 1304700 -348.02993 -348.02993 -0.052370534 -0.082764264 -0.12008467 0.045737329 -348.02993 0 1304800 -348.02993 -348.02993 -0.0085267073 -0.00993992 -0.010105479 -0.0055347232 -348.02993 0 1304839 -348.02993 -348.02993 -0.080657591 -0.075347959 -0.07456659 -0.092058224 -348.02993 0 Loop time of 42.0275 on 1 procs for 1218 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.023164551 -348.029934373 -348.029934373 Force two-norm initial, final = 1.32973 0.000172149 Force max component initial, final = 1.25288 0.000112742 Final line search alpha, max atom move = 1 0.000112742 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.046 | 37.046 | 37.046 | 0.0 | 88.15 Neigh | 2.4539 | 2.4539 | 2.4539 | 0.0 | 5.84 Comm | 0.8167 | 0.8167 | 0.8167 | 0.0 | 1.94 Output | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.00 Modify | 0.0027621 | 0.0027621 | 0.0027621 | 0.0 | 0.01 Other | | 1.708 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 282 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304839 -348.1513 -348.1513 -203.99207 4.746108 224.31171 -841.03404 -348.1513 0 1304900 -348.15574 -348.15574 -22.612194 -88.189518 -29.867441 50.220377 -348.15574 0 1305000 -348.15593 -348.15593 -3.7711896 -2.0269099 -7.8000376 -1.4866213 -348.15593 0 1305100 -348.15594 -348.15594 2.2200856 2.6144877 2.0029016 2.0428674 -348.15594 0 1305200 -348.15594 -348.15594 -0.24105128 -1.8303106 0.05323655 1.0539203 -348.15594 0 1305300 -348.15594 -348.15594 -0.036587274 -0.024114414 -0.19149801 0.10585061 -348.15594 0 1305400 -348.15594 -348.15594 0.013301514 0.038066985 0.11985154 -0.11801398 -348.15594 0 1305500 -348.15594 -348.15594 0.037460465 0.057968555 0.064561315 -0.010148474 -348.15594 0 1305600 -348.15594 -348.15594 -0.023135699 -0.010111891 0.0089906717 -0.068285878 -348.15594 0 1305700 -348.15594 -348.15594 -0.013183697 -0.0056430128 -0.020733989 -0.01317409 -348.15594 0 1305800 -348.15594 -348.15594 -0.00029079111 -0.0012956986 0.00014316054 0.00028016468 -348.15594 0 1305889 -348.15594 -348.15594 -0.00045651227 -0.0015574062 -0.0017669516 0.001954821 -348.15594 0 Loop time of 35.2886 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.15130257 -348.155942422 -348.155942422 Force two-norm initial, final = 1.10694 4.25679e-06 Force max component initial, final = 1.0295 2.3933e-06 Final line search alpha, max atom move = 1 2.3933e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.876 | 31.876 | 31.876 | 0.0 | 90.33 Neigh | 1.7107 | 1.7107 | 1.7107 | 0.0 | 4.85 Comm | 0.56023 | 0.56023 | 0.56023 | 0.0 | 1.59 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0023026 | 0.0023026 | 0.0023026 | 0.0 | 0.01 Other | | 1.139 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305889 -348.24373 -348.24373 -147.40554 -117.78883 274.21515 -598.64295 -348.24373 0 1305900 -348.24555 -348.24555 101.11956 183.84273 63.337654 56.178294 -348.24555 0 1306000 -348.24612 -348.24612 -1.6988861 2.6720578 -7.8357071 0.066990953 -348.24612 0 1306100 -348.24615 -348.24615 2.5220188 4.0238123 2.2874879 1.2547562 -348.24615 0 1306200 -348.24615 -348.24615 -1.0712284 -1.5447748 0.35113468 -2.020045 -348.24615 0 1306300 -348.24615 -348.24615 -0.36477043 -0.38916401 -0.91543389 0.21028659 -348.24615 0 1306400 -348.24615 -348.24615 0.0091562061 -0.054185264 0.21455301 -0.13289913 -348.24615 0 1306500 -348.24615 -348.24615 -0.0012291099 -0.0053178552 -0.0027559067 0.0043864322 -348.24615 0 1306600 -348.24615 -348.24615 -0.0004223842 -0.00079943385 -0.0020982863 0.0016305675 -348.24615 0 1306650 -348.24615 -348.24615 -0.0025629507 -0.00069001027 -0.0037586823 -0.0032401595 -348.24615 0 Loop time of 27.906 on 1 procs for 761 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 = -348.243726742 -348.246150115 -348.246150115 Force two-norm initial, final = 0.846785 6.60189e-06 Force max component initial, final = 0.732628 4.59842e-06 Final line search alpha, max atom move = 1 4.59842e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.177 | 25.177 | 25.177 | 0.0 | 90.22 Neigh | 0.78843 | 0.78843 | 0.78843 | 0.0 | 2.83 Comm | 0.51262 | 0.51262 | 0.51262 | 0.0 | 1.84 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0017483 | 0.0017483 | 0.0017483 | 0.0 | 0.01 Other | | 1.426 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306650 -348.29449 -348.29449 -77.483925 -236.68921 321.16651 -316.92908 -348.29449 0 1306700 -348.29524 -348.29524 -13.69083 -38.580293 -16.71624 14.224041 -348.29524 0 1306800 -348.29527 -348.29527 -1.6477543 -6.9721817 4.4618128 -2.432894 -348.29527 0 1306900 -348.29528 -348.29528 1.4980801 4.3020201 0.30946633 -0.11724623 -348.29528 0 1307000 -348.29528 -348.29528 1.2393466 2.8476734 0.22598473 0.64438174 -348.29528 0 1307100 -348.29528 -348.29528 -0.207949 0.27241498 -0.3519606 -0.5443014 -348.29528 0 1307200 -348.29528 -348.29528 -0.07341867 -0.050298053 0.086881221 -0.25683918 -348.29528 0 1307300 -348.29528 -348.29528 -0.043384168 -0.12271028 0.081209114 -0.088651334 -348.29528 0 1307400 -348.29528 -348.29528 0.0018771431 -0.015247336 -0.0049878489 0.025866614 -348.29528 0 1307458 -348.29528 -348.29528 0.011415784 0.018120375 0.013432507 0.002694469 -348.29528 0 Loop time of 27.3053 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 = -348.294487361 -348.29527921 -348.29527921 Force two-norm initial, final = 0.635004 3.21012e-05 Force max component initial, final = 0.392986 2.21741e-05 Final line search alpha, max atom move = 1 2.21741e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.57 | 24.57 | 24.57 | 0.0 | 89.98 Neigh | 1.2148 | 1.2148 | 1.2148 | 0.0 | 4.45 Comm | 0.38223 | 0.38223 | 0.38223 | 0.0 | 1.40 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0017817 | 0.0017817 | 0.0017817 | 0.0 | 0.01 Other | | 1.136 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1307458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307458 -348.30331 -348.30331 -12.674995 -345.00642 353.7176 -46.736157 -348.30331 0 1307500 -348.30347 -348.30347 -4.8303065 -8.5429742 -2.242716 -3.7052293 -348.30347 0 1307600 -348.30347 -348.30347 -1.0349651 -1.6565926 2.46857 -3.9168728 -348.30347 0 1307700 -348.30347 -348.30347 1.9964305 1.8383189 2.8802344 1.2707382 -348.30347 0 1307800 -348.30347 -348.30347 -0.4965716 1.1795382 -0.94428836 -1.7249646 -348.30347 0 1307900 -348.30347 -348.30347 -0.21922786 0.22204646 -0.59135171 -0.28837834 -348.30347 0 1308000 -348.30347 -348.30347 0.02753316 0.088948449 -0.030867421 0.024518451 -348.30347 0 1308100 -348.30347 -348.30347 -0.0078483857 -0.0051358659 0.0086228648 -0.027032156 -348.30347 0 1308200 -348.30347 -348.30347 6.721484e-05 -0.0047307451 0.0048116255 0.00012076404 -348.30347 0 1308300 -348.30347 -348.30347 -2.4642932e-07 -6.0768818e-08 6.3933543e-08 -7.424527e-07 -348.30347 0 1308356 -348.30347 -348.30347 7.2156673e-09 -1.5426391e-07 3.2127512e-08 1.4378339e-07 -348.30347 0 Loop time of 29.1278 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.303309436 -348.30347213 -348.30347213 Force two-norm initial, final = 0.608137 3.05748e-10 Force max component initial, final = 0.432781 1.8879e-10 Final line search alpha, max atom move = 1 1.8879e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.113 | 27.113 | 27.113 | 0.0 | 93.08 Neigh | 0.21966 | 0.21966 | 0.21966 | 0.0 | 0.75 Comm | 0.40155 | 0.40155 | 0.40155 | 0.0 | 1.38 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 1.391 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1308356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308356 -348.27567 -348.27567 43.847436 -427.49432 370.392 188.64463 -348.27567 0 1308400 -348.27606 -348.27606 -1.1195872 0.97318611 -2.4044713 -1.9274764 -348.27606 0 1308500 -348.27607 -348.27607 1.3445552 0.83837127 1.740184 1.4551105 -348.27607 0 1308600 -348.27607 -348.27607 0.026476347 -0.18498072 -0.15503327 0.41944303 -348.27607 0 1308700 -348.27607 -348.27607 0.054173696 0.027604851 0.072898065 0.062018174 -348.27607 0 1308800 -348.27607 -348.27607 -0.014000961 0.061291868 -0.12097463 0.017679881 -348.27607 0 1308900 -348.27607 -348.27607 0.0010305798 0.0023395943 0.00093967494 -0.00018752993 -348.27607 0 1308958 -348.27607 -348.27607 0.0011158182 0.0023521346 0.0018915301 -0.00089621002 -348.27607 0 Loop time of 19.7337 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.275672093 -348.276072004 -348.276072004 Force two-norm initial, final = 0.733096 4.08886e-06 Force max component initial, final = 0.523042 2.8789e-06 Final line search alpha, max atom move = 1 2.8789e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.113 | 18.113 | 18.113 | 0.0 | 91.79 Neigh | 0.3684 | 0.3684 | 0.3684 | 0.0 | 1.87 Comm | 0.33482 | 0.33482 | 0.33482 | 0.0 | 1.70 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.11 Other | | 0.8951 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 1308958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308958 -348.22112 -348.22112 87.625903 -473.4214 367.24489 369.05422 -348.22112 0 1309000 -348.22212 -348.22212 -13.613576 -33.839574 -1.1760541 -5.8251015 -348.22212 0 1309100 -348.22216 -348.22216 -4.7748267 -9.7920552 -1.2725805 -3.2598444 -348.22216 0 1309200 -348.22216 -348.22216 -0.80827808 -0.72586067 -1.561963 -0.1370106 -348.22216 0 1309300 -348.22216 -348.22216 0.31239518 -0.019205214 0.50423688 0.45215387 -348.22216 0 1309400 -348.22216 -348.22216 -0.11525781 -0.11468346 -0.17882025 -0.05226973 -348.22216 0 1309500 -348.22216 -348.22216 0.02777445 0.0032626853 0.023974087 0.056086578 -348.22216 0 1309600 -348.22216 -348.22216 0.013367536 0.0061375064 0.037671358 -0.0037062559 -348.22216 0 1309700 -348.22216 -348.22216 -0.10272103 -0.063400894 -0.1182898 -0.1264724 -348.22216 0 1309800 -348.22216 -348.22216 0.032583077 0.074116253 -0.0048089349 0.028441913 -348.22216 0 1309900 -348.22216 -348.22216 0.0021100994 0.0019853759 0.0010409489 0.0033039733 -348.22216 0 1310000 -348.22216 -348.22216 -0.00022229829 -0.00036929289 -0.00010231453 -0.00019528745 -348.22216 0 1310025 -348.22216 -348.22216 -1.9250361e-06 7.1448942e-08 -3.443599e-06 -2.4029583e-06 -348.22216 0 Loop time of 35.0019 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.221118708 -348.22216015 -348.22216015 Force two-norm initial, final = 0.871627 9.99711e-08 Force max component initial, final = 0.579259 2.42487e-08 Final line search alpha, max atom move = 1 2.42487e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.601 | 32.601 | 32.601 | 0.0 | 93.14 Neigh | 0.5697 | 0.5697 | 0.5697 | 0.0 | 1.63 Comm | 0.39744 | 0.39744 | 0.39744 | 0.0 | 1.14 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.01 Other | | 1.431 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1310025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310025 -348.15073 -348.15073 117.46859 -478.24948 347.03082 483.62442 -348.15073 0 1310100 -348.15232 -348.15232 3.3548116 1.7392322 6.0014363 2.3237664 -348.15232 0 1310200 -348.15234 -348.15234 -0.80225635 -2.2628195 -0.42856032 0.2846108 -348.15234 0 1310300 -348.15234 -348.15234 0.055993257 0.87497014 -0.37662666 -0.33036372 -348.15234 0 1310400 -348.15234 -348.15234 -0.063061825 -0.050219401 -0.074079913 -0.064886161 -348.15234 0 1310500 -348.15234 -348.15234 -0.046795526 0.0066095142 -0.025089777 -0.12190632 -348.15234 0 1310600 -348.15234 -348.15234 -0.015126278 -0.01311607 -0.02095494 -0.011307822 -348.15234 0 1310700 -348.15234 -348.15234 -3.5943621e-05 -0.00012558683 0.00053852396 -0.00052076798 -348.15234 0 1310715 -348.15234 -348.15234 -4.056512e-05 -3.3588435e-05 -2.3614618e-05 -6.4492307e-05 -348.15234 0 Loop time of 22.9593 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.150728549 -348.152336897 -348.152336897 Force two-norm initial, final = 0.95063 1.47881e-07 Force max component initial, final = 0.591795 7.89091e-08 Final line search alpha, max atom move = 1 7.89091e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.676 | 20.676 | 20.676 | 0.0 | 90.05 Neigh | 0.71298 | 0.71298 | 0.71298 | 0.0 | 3.11 Comm | 0.50104 | 0.50104 | 0.50104 | 0.0 | 2.18 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.09 Modify | 0.042191 | 0.042191 | 0.042191 | 0.0 | 0.18 Other | | 1.007 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310715 -348.07499 -348.07499 127.72659 -452.87467 310.42911 525.62534 -348.07499 0 1310800 -348.0768 -348.0768 1.7250588 3.2252368 0.21601598 1.7339236 -348.0768 0 1310900 -348.07681 -348.07681 -0.52880807 -1.795807 1.4975897 -1.2882069 -348.07681 0 1311000 -348.07681 -348.07681 -0.090851565 -0.85920508 2.2114801 -1.6248298 -348.07681 0 1311100 -348.07681 -348.07681 0.053451474 0.35260239 -0.1092404 -0.083007559 -348.07681 0 1311200 -348.07681 -348.07681 0.02678761 -0.025969245 0.004299794 0.10203228 -348.07681 0 1311300 -348.07681 -348.07681 -3.1827189e-05 0.0013935646 0.0011145104 -0.0026035566 -348.07681 0 1311400 -348.07681 -348.07681 -3.0597693e-07 -1.0842123e-07 -3.3472014e-07 -4.7478941e-07 -348.07681 0 1311439 -348.07681 -348.07681 2.0996782e-08 -3.423724e-09 2.4353494e-08 4.2060577e-08 -348.07681 0 Loop time of 23.9393 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.074992477 -348.076808076 -348.076808076 Force two-norm initial, final = 0.949306 7.93659e-11 Force max component initial, final = 0.643267 5.1469e-11 Final line search alpha, max atom move = 1 5.1469e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.993 | 21.993 | 21.993 | 0.0 | 91.87 Neigh | 0.69577 | 0.69577 | 0.69577 | 0.0 | 2.91 Comm | 0.39756 | 0.39756 | 0.39756 | 0.0 | 1.66 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.017903 | 0.017903 | 0.017903 | 0.0 | 0.07 Other | | 0.8345 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 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 : 1311439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311439 -348.00269 -348.00269 125.18907 -397.82219 265.03299 508.3564 -348.00269 0 1311500 -348.0043 -348.0043 -7.5223005 -8.6078663 -14.805322 0.84628656 -348.0043 0 1311600 -348.00433 -348.00433 2.2684586 3.662648 2.0999217 1.042806 -348.00433 0 1311700 -348.00433 -348.00433 -0.49881203 -1.0375524 -0.78626581 0.32738206 -348.00433 0 1311800 -348.00433 -348.00433 0.60192306 0.80596046 0.57003732 0.42977139 -348.00433 0 1311900 -348.00433 -348.00433 0.032283932 -0.20923127 0.13846817 0.16761489 -348.00433 0 1312000 -348.00433 -348.00433 -0.11947835 -0.344406 0.1031374 -0.11716646 -348.00433 0 1312021 -348.00433 -348.00433 0.019866622 0.0024425807 0.027140449 0.030016836 -348.00433 0 Loop time of 19.701 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.002687259 -348.004333376 -348.004333376 Force two-norm initial, final = 0.87325 5.77262e-05 Force max component initial, final = 0.622216 3.67365e-05 Final line search alpha, max atom move = 1 3.67365e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.685 | 17.685 | 17.685 | 0.0 | 89.77 Neigh | 0.78328 | 0.78328 | 0.78328 | 0.0 | 3.98 Comm | 0.31946 | 0.31946 | 0.31946 | 0.0 | 1.62 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.01 Other | | 0.9115 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1312021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312021 -347.94053 -347.94053 108.07577 -325.30208 210.07641 439.45298 -347.94053 0 1312100 -347.94172 -347.94172 -15.46192 -33.359548 -0.39804487 -12.628168 -347.94172 0 1312200 -347.94175 -347.94175 0.9617929 -0.46876632 3.9846409 -0.63049584 -347.94175 0 1312300 -347.94175 -347.94175 0.6729123 -0.20076105 0.89929007 1.3202079 -347.94175 0 1312400 -347.94175 -347.94175 0.012642828 0.0056976833 0.03828786 -0.0060570604 -347.94175 0 1312500 -347.94175 -347.94175 0.0035216368 0.0076415253 0.012658568 -0.0097351827 -347.94175 0 1312600 -347.94175 -347.94175 0.0045124517 0.013413585 -0.019561538 0.019685309 -347.94175 0 1312687 -347.94175 -347.94175 -0.004113999 -0.014361803 0.0027726018 -0.00075279612 -347.94175 0 Loop time of 22.5222 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.940534691 -347.941748916 -347.941748916 Force two-norm initial, final = 0.733982 1.90416e-05 Force max component initial, final = 0.537951 1.75863e-05 Final line search alpha, max atom move = 1 1.75863e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.22 | 20.22 | 20.22 | 0.0 | 89.78 Neigh | 1.0085 | 1.0085 | 1.0085 | 0.0 | 4.48 Comm | 0.39226 | 0.39226 | 0.39226 | 0.0 | 1.74 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0014844 | 0.0014844 | 0.0014844 | 0.0 | 0.01 Other | | 0.8995 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1312687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312687 -347.89333 -347.89333 82.792462 -238.87418 151.73885 335.51271 -347.89333 0 1312700 -347.89391 -347.89391 -5.3426658 106.63593 -78.113757 -44.550174 -347.89391 0 1312800 -347.89404 -347.89404 -2.1435444 2.6933426 -6.7288916 -2.3950842 -347.89404 0 1312900 -347.89404 -347.89404 0.091665356 0.95787777 0.86516373 -1.5480454 -347.89404 0 1313000 -347.89404 -347.89404 0.048431976 0.22143644 0.38715529 -0.4632958 -347.89404 0 1313100 -347.89404 -347.89404 0.0028609284 -0.015806714 -0.025529412 0.049918911 -347.89404 0 1313200 -347.89404 -347.89404 0.022605945 0.027948026 0.030526949 0.0093428607 -347.89404 0 1313300 -347.89404 -347.89404 0.0084592826 -0.0014757632 0.0080941948 0.018759416 -347.89404 0 1313400 -347.89404 -347.89404 -0.0002494444 0.0050655618 -0.0037176394 -0.0020962556 -347.89404 0 1313437 -347.89404 -347.89404 0.0011220595 0.00096552378 0.0010611567 0.0013394979 -347.89404 0 Loop time of 25.1838 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.893333871 -347.894041688 -347.894041688 Force two-norm initial, final = 0.550545 2.57319e-06 Force max component initial, final = 0.410762 1.63981e-06 Final line search alpha, max atom move = 1 1.63981e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.118 | 23.118 | 23.118 | 0.0 | 91.80 Neigh | 0.63976 | 0.63976 | 0.63976 | 0.0 | 2.54 Comm | 0.4223 | 0.4223 | 0.4223 | 0.0 | 1.68 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.022079 | 0.022079 | 0.022079 | 0.0 | 0.09 Other | | 0.981 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 1313437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313437 -347.86421 -347.86421 49.718691 -145.25778 89.181593 205.23226 -347.86421 0 1313500 -347.86448 -347.86448 -10.104832 -1.4370678 -9.2653329 -19.612094 -347.86448 0 1313600 -347.86448 -347.86448 0.030648424 -0.26355235 1.2691275 -0.91362991 -347.86448 0 1313700 -347.86448 -347.86448 -0.16367697 0.62521615 -1.1961538 0.079906766 -347.86448 0 1313800 -347.86449 -347.86449 -0.60231446 -0.55498541 -1.0038207 -0.2481373 -347.86449 0 1313900 -347.86449 -347.86449 0.16721498 0.096950822 0.24062248 0.16407165 -347.86449 0 1314000 -347.86449 -347.86449 -0.018885415 -0.073477475 0.0046049668 0.012216264 -347.86449 0 1314100 -347.86449 -347.86449 -0.0062540236 0.022052059 -0.0093096434 -0.031504486 -347.86449 0 1314200 -347.86449 -347.86449 0.014378837 0.026657774 -0.021640286 0.038119025 -347.86449 0 1314300 -347.86449 -347.86449 -0.00023074628 0.0066811015 -0.0011153945 -0.0062579459 -347.86449 0 1314310 -347.86449 -347.86449 0.005606837 0.009922399 0.0087425718 -0.0018444598 -347.86449 0 Loop time of 28.6448 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.864211249 -347.864485123 -347.864485123 Force two-norm initial, final = 0.335064 1.7372e-05 Force max component initial, final = 0.251281 1.21504e-05 Final line search alpha, max atom move = 1 1.21504e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.826 | 26.826 | 26.826 | 0.0 | 93.65 Neigh | 0.22828 | 0.22828 | 0.22828 | 0.0 | 0.80 Comm | 0.45527 | 0.45527 | 0.45527 | 0.0 | 1.59 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 1.133 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314310 -347.85493 -347.85493 15.720912 -46.189956 27.646074 65.706616 -347.85493 0 1314400 -347.85496 -347.85496 -2.0252754 -3.7737312 -1.2740323 -1.0280627 -347.85496 0 1314500 -347.85496 -347.85496 0.21294983 0.063374741 -0.97320249 1.5486772 -347.85496 0 1314600 -347.85496 -347.85496 -0.99248046 -2.0403582 -0.94082966 0.0037464651 -347.85496 0 1314700 -347.85496 -347.85496 0.13249915 0.30535867 -0.22874603 0.3208848 -347.85496 0 1314800 -347.85496 -347.85496 0.31849039 0.2938181 0.51863678 0.14301629 -347.85496 0 1314900 -347.85496 -347.85496 0.041509117 -0.075473029 0.13078913 0.069211249 -347.85496 0 1314981 -347.85496 -347.85496 0.011445673 -0.01032389 0.0072319458 0.037428963 -347.85496 0 Loop time of 21.9524 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 = -347.854926109 -347.85496321 -347.85496321 Force two-norm initial, final = 0.107625 5.07727e-05 Force max component initial, final = 0.0804541 4.58292e-05 Final line search alpha, max atom move = 1 4.58292e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 94.29 Neigh | 0.12663 | 0.12663 | 0.12663 | 0.0 | 0.58 Comm | 0.40028 | 0.40028 | 0.40028 | 0.0 | 1.82 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0014904 | 0.0014904 | 0.0014904 | 0.0 | 0.01 Other | | 0.7252 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1314981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314981 -347.86602 -347.86602 -18.031726 54.170545 -32.240783 -76.024941 -347.86602 0 1315000 -347.86606 -347.86606 -3.1921067 -8.8598519 0.41066515 -1.1271333 -347.86606 0 1315100 -347.86607 -347.86607 -0.24640048 -0.35540692 -0.20891591 -0.17487861 -347.86607 0 1315200 -347.86607 -347.86607 -0.24466258 0.60249849 0.26516883 -1.6016551 -347.86607 0 1315300 -347.86607 -347.86607 0.16583266 -0.40076076 0.30377464 0.5944841 -347.86607 0 1315400 -347.86607 -347.86607 0.02300713 -0.0044344306 0.02779018 0.045665641 -347.86607 0 1315500 -347.86607 -347.86607 -0.0082753312 -0.015548027 -0.0065580614 -0.0027199048 -347.86607 0 1315600 -347.86607 -347.86607 0.0010578926 0.0014479053 0.001164717 0.00056105545 -347.86607 0 1315700 -347.86607 -347.86607 4.5058843e-06 -0.00048817183 0.00057247968 -7.0790198e-05 -347.86607 0 1315800 -347.86607 -347.86607 2.0377661e-08 -6.0143463e-08 1.8209124e-07 -6.0814791e-08 -347.86607 0 1315854 -347.86607 -347.86607 5.5667014e-10 5.7997692e-11 -1.6983059e-09 3.3103186e-09 -347.86607 0 Loop time of 28.2816 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.866022233 -347.86606816 -347.86606816 Force two-norm initial, final = 0.124687 9.11749e-12 Force max component initial, final = 0.0930899 4.05342e-12 Final line search alpha, max atom move = 1 4.05342e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.635 | 26.635 | 26.635 | 0.0 | 94.18 Neigh | 0.17786 | 0.17786 | 0.17786 | 0.0 | 0.63 Comm | 0.38009 | 0.38009 | 0.38009 | 0.0 | 1.34 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.12 Other | | 1.054 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52135 ave 52135 max 52135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52135 Ave neighs/atom = 449.44 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 : 1315854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315854 -347.89684 -347.89684 -52.524481 148.3659 -92.211078 -213.72827 -347.89684 0 1315900 -347.89711 -347.89711 3.3337378 12.971133 -7.6660507 4.6961314 -347.89711 0 1316000 -347.89714 -347.89714 1.3054578 -0.10224675 1.7435663 2.2750538 -347.89714 0 1316100 -347.89714 -347.89714 0.27715621 0.041767125 1.0811269 -0.29142538 -347.89714 0 1316200 -347.89714 -347.89714 -0.74812093 -1.3271264 -0.90702833 -0.010208113 -347.89714 0 1316300 -347.89714 -347.89714 0.1499731 0.085263481 0.12443801 0.24021781 -347.89714 0 1316400 -347.89714 -347.89714 0.20099411 0.13242621 0.20000976 0.27054638 -347.89714 0 1316500 -347.89714 -347.89714 -0.052977835 -0.10616823 -0.064233056 0.011467784 -347.89714 0 1316600 -347.89714 -347.89714 0.022134035 0.030544029 0.016721636 0.01913644 -347.89714 0 1316700 -347.89714 -347.89714 -3.4408574e-06 -7.5412633e-05 7.8667398e-05 -1.3577337e-05 -347.89714 0 1316793 -347.89714 -347.89714 -1.0280569e-07 4.1893818e-09 -2.334819e-07 -7.9124543e-08 -347.89714 0 Loop time of 31.0372 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.896842188 -347.897137279 -347.897137279 Force two-norm initial, final = 0.346513 3.12029e-10 Force max component initial, final = 0.261698 2.85882e-10 Final line search alpha, max atom move = 1 2.85882e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.815 | 28.815 | 28.815 | 0.0 | 92.84 Neigh | 0.42747 | 0.42747 | 0.42747 | 0.0 | 1.38 Comm | 0.49164 | 0.49164 | 0.49164 | 0.0 | 1.58 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.07 Other | | 1.281 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52167 ave 52167 max 52167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52167 Ave neighs/atom = 449.716 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 : 1316793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316793 -347.94546 -347.94546 -82.285468 239.12293 -150.16664 -335.81269 -347.94546 0 1316800 -347.94596 -347.94596 21.288128 16.75252 31.148145 15.963718 -347.94596 0 1316900 -347.94619 -347.94619 2.537149 2.133082 3.2767408 2.2016241 -347.94619 0 1317000 -347.94619 -347.94619 1.9590752 1.8873381 3.5465046 0.44338301 -347.94619 0 1317100 -347.94619 -347.94619 0.95384619 0.85551664 0.59237651 1.4136454 -347.94619 0 1317200 -347.94619 -347.94619 -0.064840369 0.0081286882 0.076865783 -0.27951558 -347.94619 0 1317300 -347.94619 -347.94619 -0.1987422 -0.37979702 -0.21748308 0.0010534843 -347.94619 0 1317400 -347.94619 -347.94619 -0.044811423 -0.028850159 -0.049496555 -0.056087554 -347.94619 0 1317500 -347.94619 -347.94619 0.00039697655 0.00037626685 0.00037649356 0.00043816925 -347.94619 0 1317600 -347.94619 -347.94619 -6.3697001e-09 -7.6717201e-08 -6.0128448e-08 1.1773655e-07 -347.94619 0 1317700 -347.94619 -347.94619 -1.2051311e-09 6.4090927e-09 1.3980094e-08 -2.400458e-08 -347.94619 0 1317738 -347.94619 -347.94619 3.7713067e-09 8.1643881e-09 7.5363759e-10 2.3958945e-09 -347.94619 0 Loop time of 30.9671 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.945464574 -347.946191333 -347.946191333 Force two-norm initial, final = 0.550212 1.09023e-11 Force max component initial, final = 0.411158 9.99382e-12 Final line search alpha, max atom move = 1 9.99382e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.672 | 28.672 | 28.672 | 0.0 | 92.59 Neigh | 0.43034 | 0.43034 | 0.43034 | 0.0 | 1.39 Comm | 0.47619 | 0.47619 | 0.47619 | 0.0 | 1.54 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.01837 | 0.01837 | 0.01837 | 0.0 | 0.06 Other | | 1.37 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 1317738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317738 -348.00861 -348.00861 -106.1359 319.24462 -205.41312 -432.23919 -348.00861 0 1317800 -348.00979 -348.00979 3.6619954 -5.693842 -10.661718 27.341546 -348.00979 0 1317900 -348.00983 -348.00983 0.38038027 1.9157635 -2.6765639 1.9019413 -348.00983 0 1318000 -348.00983 -348.00983 -0.2801104 -0.16627825 -0.71366116 0.039608212 -348.00983 0 1318100 -348.00983 -348.00983 -0.014720376 -0.017711853 -0.06268608 0.036236805 -348.00983 0 1318200 -348.00983 -348.00983 -0.034476113 -0.055147807 -0.049076132 0.00079559876 -348.00983 0 1318209 -348.00983 -348.00983 0.0023971621 0.045833753 0.026154045 -0.064796311 -348.00983 0 Loop time of 15.9646 on 1 procs for 471 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.008614536 -348.009831601 -348.009831601 Force two-norm initial, final = 0.720783 0.000107005 Force max component initial, final = 0.529178 7.93344e-05 Final line search alpha, max atom move = 1 7.93344e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.214 | 14.214 | 14.214 | 0.0 | 89.03 Neigh | 0.84235 | 0.84235 | 0.84235 | 0.0 | 5.28 Comm | 0.20748 | 0.20748 | 0.20748 | 0.0 | 1.30 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.6998 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 1318209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318209 -348.08135 -348.08135 -119.70694 387.81241 -255.36379 -491.56945 -348.08135 0 1318300 -348.08295 -348.08295 2.4371806 4.9518678 8.0221141 -5.6624399 -348.08295 0 1318400 -348.08297 -348.08297 -7.4962682 -1.5141222 -10.613999 -10.360683 -348.08297 0 1318500 -348.08297 -348.08297 0.81015665 -0.68014264 1.2673552 1.8432574 -348.08297 0 1318600 -348.08297 -348.08297 -0.012170355 -0.039599655 -0.013506833 0.016595424 -348.08297 0 1318700 -348.08297 -348.08297 0.044016818 0.072487069 -0.0012439216 0.060807305 -348.08297 0 1318800 -348.08297 -348.08297 -0.0072006641 0.0032251091 0.011627558 -0.036454659 -348.08297 0 1318900 -348.08297 -348.08297 -0.00063736621 0.00022096225 -0.0034219281 0.0012888672 -348.08297 0 1319000 -348.08297 -348.08297 -1.4460163e-06 -1.4620516e-06 -1.2052896e-06 -1.6707077e-06 -348.08297 0 1319100 -348.08297 -348.08297 6.9300065e-09 7.6201432e-09 1.5289038e-08 -2.1191616e-09 -348.08297 0 1319200 -348.08297 -348.08297 -2.5372982e-10 -2.3686303e-09 -1.8509612e-09 3.458402e-09 -348.08297 0 1319212 -348.08297 -348.08297 -1.4729274e-09 -2.6060169e-09 -2.9897312e-09 1.176966e-09 -348.08297 0 Loop time of 33.0178 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.08135499 -348.082970264 -348.082970264 Force two-norm initial, final = 0.846112 8.07259e-12 Force max component initial, final = 0.601743 3.65992e-12 Final line search alpha, max atom move = 1 3.65992e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.444 | 30.444 | 30.444 | 0.0 | 92.20 Neigh | 0.75935 | 0.75935 | 0.75935 | 0.0 | 2.30 Comm | 0.50266 | 0.50266 | 0.50266 | 0.0 | 1.52 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0022297 | 0.0022297 | 0.0022297 | 0.0 | 0.01 Other | | 1.31 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319212 -348.15684 -348.15684 -122.20028 437.14469 -299.20785 -504.5377 -348.15684 0 1319300 -348.15859 -348.15859 -1.4164775 -3.0763583 -2.1389082 0.96583416 -348.15859 0 1319400 -348.15859 -348.15859 -1.9562655 -0.78902475 -3.4502803 -1.6294914 -348.15859 0 1319500 -348.15859 -348.15859 -1.0439102 -1.4503353 0.50135113 -2.1827464 -348.15859 0 1319600 -348.1586 -348.1586 -0.14195682 -0.36318711 0.13937926 -0.20206261 -348.1586 0 1319700 -348.1586 -348.1586 0.18521349 0.3997664 -0.11730194 0.27317602 -348.1586 0 1319800 -348.1586 -348.1586 0.091204983 0.15528308 -0.09478095 0.21311282 -348.1586 0 1319900 -348.1586 -348.1586 0.052588726 0.24359996 0.068104848 -0.15393863 -348.1586 0 1319986 -348.1586 -348.1586 -0.043144194 -0.050030213 -0.034190306 -0.045212061 -348.1586 0 Loop time of 25.5404 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.156838515 -348.158595149 -348.158595149 Force two-norm initial, final = 0.913498 9.31227e-05 Force max component initial, final = 0.617537 6.12085e-05 Final line search alpha, max atom move = 1 6.12085e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.523 | 23.523 | 23.523 | 0.0 | 92.10 Neigh | 0.37901 | 0.37901 | 0.37901 | 0.0 | 1.48 Comm | 0.29903 | 0.29903 | 0.29903 | 0.0 | 1.17 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.338 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319986 -348.22628 -348.22628 -112.30298 459.45387 -335.03564 -461.32716 -348.22628 0 1320000 -348.22754 -348.22754 24.687975 89.877699 9.7997216 -25.613494 -348.22754 0 1320100 -348.22781 -348.22781 1.9655117 0.34709414 3.5286898 2.0207513 -348.22781 0 1320200 -348.22782 -348.22782 0.037539627 -1.860623 3.5315542 -1.5583123 -348.22782 0 1320300 -348.22782 -348.22782 0.16213575 -0.10738213 0.34998916 0.24380021 -348.22782 0 1320400 -348.22782 -348.22782 -0.010278246 -0.010784147 -0.014199659 -0.0058509305 -348.22782 0 1320500 -348.22782 -348.22782 -0.0091697782 0.0089032809 -0.014556421 -0.021856195 -348.22782 0 1320534 -348.22782 -348.22782 -0.00017154828 -0.00086708892 0.00028292208 6.9521995e-05 -348.22782 0 Loop time of 18.5282 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.22628382 -348.227816148 -348.227816148 Force two-norm initial, final = 0.911381 2.5065e-06 Force max component initial, final = 0.564574 1.06066e-06 Final line search alpha, max atom move = 1 1.06066e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 90.62 Neigh | 0.63665 | 0.63665 | 0.63665 | 0.0 | 3.44 Comm | 0.35986 | 0.35986 | 0.35986 | 0.0 | 1.94 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.01 Other | | 0.7397 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1320534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320534 -348.27935 -348.27935 -84.830458 453.66149 -357.4863 -350.66656 -348.27935 0 1320600 -348.28031 -348.28031 20.949099 44.182531 -3.6895484 22.354313 -348.28031 0 1320700 -348.28032 -348.28032 1.036826 0.39546692 3.1183536 -0.40334256 -348.28032 0 1320800 -348.28033 -348.28033 -0.79530586 -2.5315649 -0.77196533 0.91761264 -348.28033 0 1320900 -348.28033 -348.28033 0.58071928 -1.8787797 -0.2544945 3.8754321 -348.28033 0 1321000 -348.28033 -348.28033 0.20896037 0.0084593286 0.48771507 0.13070672 -348.28033 0 1321069 -348.28033 -348.28033 0.032083334 0.018288799 0.0093678967 0.068593306 -348.28033 0 Loop time of 18.0934 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 = -348.279352661 -348.280327186 -348.280327186 Force two-norm initial, final = 0.83661 8.9886e-05 Force max component initial, final = 0.555127 8.39417e-05 Final line search alpha, max atom move = 1 8.39417e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.253 | 16.253 | 16.253 | 0.0 | 89.83 Neigh | 0.7503 | 0.7503 | 0.7503 | 0.0 | 4.15 Comm | 0.30149 | 0.30149 | 0.30149 | 0.0 | 1.67 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.00 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.01 Other | | 0.7868 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1321069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321069 -348.30521 -348.30521 -39.369466 415.94149 -364.27392 -169.77598 -348.30521 0 1321100 -348.30555 -348.30555 -24.000924 -10.584429 -12.732087 -48.686256 -348.30555 0 1321200 -348.30557 -348.30557 -4.0020818 -6.3778481 -1.2845841 -4.3438131 -348.30557 0 1321300 -348.30557 -348.30557 1.477369 0.20455436 1.7873443 2.4402083 -348.30557 0 1321400 -348.30557 -348.30557 0.6342279 0.68701674 -0.77775321 1.9934202 -348.30557 0 1321500 -348.30557 -348.30557 -0.33409463 -0.73388354 0.36016337 -0.62856372 -348.30557 0 1321600 -348.30557 -348.30557 0.10442156 0.22615308 0.11776579 -0.030654179 -348.30557 0 1321700 -348.30557 -348.30557 0.00054955407 0.0074156084 0.00016222199 -0.0059291682 -348.30557 0 1321800 -348.30557 -348.30557 9.8776899e-05 0.0012305408 0.0012845074 -0.0022187174 -348.30557 0 1321900 -348.30557 -348.30557 -1.6751481e-08 -1.678726e-08 -2.2361987e-08 -1.1105195e-08 -348.30557 0 1321991 -348.30557 -348.30557 4.6691755e-09 -1.3611871e-08 7.7089743e-10 2.68485e-08 -348.30557 0 Loop time of 30.3425 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.30520958 -348.305568948 -348.305568948 Force two-norm initial, final = 0.710723 3.71199e-11 Force max component initial, final = 0.508926 3.2852e-11 Final line search alpha, max atom move = 1 3.2852e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.941 | 27.941 | 27.941 | 0.0 | 92.09 Neigh | 0.45745 | 0.45745 | 0.45745 | 0.0 | 1.51 Comm | 0.62898 | 0.62898 | 0.62898 | 0.0 | 2.07 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.01 Other | | 1.312 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1321991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321991 -348.29447 -348.29447 18.108935 341.69971 -355.3039 67.931003 -348.29447 0 1322000 -348.29462 -348.29462 19.11072 -14.08223 61.179441 10.234947 -348.29462 0 1322100 -348.29464 -348.29464 -1.0827892 -1.4408906 0.046153689 -1.8536307 -348.29464 0 1322200 -348.29464 -348.29464 0.37424668 5.6223945 -0.099756356 -4.3998981 -348.29464 0 1322300 -348.29464 -348.29464 -0.34095527 0.075213185 -0.30848195 -0.78959705 -348.29464 0 1322400 -348.29464 -348.29464 1.5393196 3.1713198 1.034537 0.41210196 -348.29464 0 1322500 -348.29464 -348.29464 0.18842774 0.23551949 0.18492436 0.14483937 -348.29464 0 1322600 -348.29464 -348.29464 -0.015467023 0.036580904 0.06217135 -0.14515332 -348.29464 0 1322700 -348.29464 -348.29464 -0.11948191 -0.11502847 -0.12569815 -0.11771911 -348.29464 0 1322800 -348.29464 -348.29464 -0.0027349803 0.010262607 0.004589198 -0.023056745 -348.29464 0 1322900 -348.29464 -348.29464 -0.0040597622 -0.022648677 -0.0080110413 0.018480432 -348.29464 0 1322925 -348.29464 -348.29464 -0.0021049448 0.010457817 0.0018921536 -0.018664805 -348.29464 0 Loop time of 30.257 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 = -348.29446853 -348.294643812 -348.294643812 Force two-norm initial, final = 0.609983 2.92045e-05 Force max component initial, final = 0.434715 2.28362e-05 Final line search alpha, max atom move = 1 2.28362e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.994 | 27.994 | 27.994 | 0.0 | 92.52 Neigh | 0.23561 | 0.23561 | 0.23561 | 0.0 | 0.78 Comm | 0.57809 | 0.57809 | 0.57809 | 0.0 | 1.91 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0020831 | 0.0020831 | 0.0020831 | 0.0 | 0.01 Other | | 1.447 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1322925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322925 -348.24164 -348.24164 87.146411 238.14306 -328.71501 352.01119 -348.24164 0 1323000 -348.24252 -348.24252 -0.23128579 -13.774417 -10.154816 23.235376 -348.24252 0 1323100 -348.24254 -348.24254 -0.48635211 2.1242745 0.62372169 -4.2070525 -348.24254 0 1323200 -348.24254 -348.24254 -0.073878573 -0.90175508 -0.72690781 1.4070272 -348.24254 0 1323300 -348.24254 -348.24254 0.014492188 0.054909833 -0.0036335959 -0.0077996731 -348.24254 0 1323400 -348.24254 -348.24254 0.052167805 0.067012684 0.057032179 0.032458553 -348.24254 0 1323500 -348.24254 -348.24254 0.017029048 0.017629968 0.021230285 0.012226891 -348.24254 0 1323600 -348.24254 -348.24254 -0.01195082 -0.0095123925 -0.0086713866 -0.017668682 -348.24254 0 1323700 -348.24254 -348.24254 0.00061009316 -0.00028594549 -0.0013677623 0.0034839873 -348.24254 0 1323767 -348.24254 -348.24254 -3.9499465e-05 0.00036143037 0.00111968 -0.0015996088 -348.24254 0 Loop time of 28.1089 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.241637004 -348.242537064 -348.242537064 Force two-norm initial, final = 0.670434 3.24825e-06 Force max component initial, final = 0.430694 1.95701e-06 Final line search alpha, max atom move = 1 1.95701e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.682 | 25.682 | 25.682 | 0.0 | 91.37 Neigh | 0.88933 | 0.88933 | 0.88933 | 0.0 | 3.16 Comm | 0.34608 | 0.34608 | 0.34608 | 0.0 | 1.23 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.042618 | 0.042618 | 0.042618 | 0.0 | 0.15 Other | | 1.148 | | | 4.08 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: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1323767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323767 -348.14686 -348.14686 156.90417 116.03253 -288.77732 643.4573 -348.14686 0 1323800 -348.14923 -348.14923 -11.128384 44.133088 -73.756958 -3.7612825 -348.14923 0 1323900 -348.14952 -348.14952 8.3806764 8.2728918 21.72605 -4.8569121 -348.14952 0 1324000 -348.14952 -348.14952 2.1130589 6.5562331 -3.1907135 2.9736572 -348.14952 0 1324100 -348.14953 -348.14953 0.22767078 0.54291691 0.7620265 -0.62193106 -348.14953 0 1324200 -348.14953 -348.14953 0.0036801577 0.10904017 0.092086765 -0.19008647 -348.14953 0 1324300 -348.14953 -348.14953 0.05299869 0.060595243 0.056736006 0.041664821 -348.14953 0 1324400 -348.14953 -348.14953 0.030664919 0.045881189 0.050159704 -0.0040461347 -348.14953 0 1324500 -348.14953 -348.14953 -0.026675337 -0.027975948 -0.036621913 -0.015428151 -348.14953 0 1324600 -348.14953 -348.14953 -0.016954275 -0.011705734 -0.009901426 -0.029255666 -348.14953 0 1324700 -348.14953 -348.14953 0.0032176798 0.0017228222 -0.0014463931 0.0093766102 -348.14953 0 1324722 -348.14953 -348.14953 -0.0027572928 -0.0030777512 -0.0050487479 -0.00014537925 -348.14953 0 Loop time of 31.9431 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.146863933 -348.149526796 -348.149526796 Force two-norm initial, final = 0.905666 7.3073e-06 Force max component initial, final = 0.787355 6.17985e-06 Final line search alpha, max atom move = 1 6.17985e-06 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.044 | 29.044 | 29.044 | 0.0 | 90.92 Neigh | 1.0094 | 1.0094 | 1.0094 | 0.0 | 3.16 Comm | 0.4427 | 0.4427 | 0.4427 | 0.0 | 1.39 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.444 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324722 -348.01621 -348.01621 217.7401 -13.516894 -239.72689 906.46407 -348.01621 0 1324800 -348.02117 -348.02117 -4.110492 -3.1448118 -10.028326 0.84166155 -348.02117 0 1324900 -348.02124 -348.02124 -1.1378713 -2.6052749 0.45296222 -1.2613013 -348.02124 0 1325000 -348.02124 -348.02124 0.067212018 -1.6067647 0.52720422 1.2811965 -348.02124 0 1325100 -348.02124 -348.02124 -0.15557132 -0.20696104 0.017729675 -0.27748258 -348.02124 0 1325200 -348.02124 -348.02124 -0.067330454 -0.093744572 -0.26941028 0.16116349 -348.02124 0 1325300 -348.02124 -348.02124 0.095708733 0.1594262 0.077909052 0.049790953 -348.02124 0 1325400 -348.02124 -348.02124 0.031551305 -0.016329148 -0.0059675256 0.11695059 -348.02124 0 1325500 -348.02124 -348.02124 -0.057801531 -0.104271 -0.061178642 -0.0079549483 -348.02124 0 1325516 -348.02124 -348.02124 -0.042765192 -0.065845624 -0.046549898 -0.015900054 -348.02124 0 Loop time of 26.5265 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.016205743 -348.021244404 -348.021244404 Force two-norm initial, final = 1.19364 0.000101765 Force max component initial, final = 1.10936 8.06085e-05 Final line search alpha, max atom move = 1 8.06085e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 90.82 Neigh | 0.8689 | 0.8689 | 0.8689 | 0.0 | 3.28 Comm | 0.42654 | 0.42654 | 0.42654 | 0.0 | 1.61 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.01 Other | | 1.138 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 1325516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325516 -347.85979 -347.85979 265.42635 -129.51859 -190.29919 1116.0968 -347.85979 0 1325600 -347.86706 -347.86706 11.869992 5.229242 18.012912 12.367823 -347.86706 0 1325700 -347.86712 -347.86712 -2.3187374 -2.4821034 -6.0548148 1.5807061 -347.86712 0 1325800 -347.86712 -347.86712 -1.1821106 -2.8676652 0.50852449 -1.1871912 -347.86712 0 1325900 -347.86712 -347.86712 -0.28403869 0.080815105 -0.0017204933 -0.93121068 -347.86712 0 1326000 -347.86713 -347.86713 -0.12864075 -0.34197574 -0.036480472 -0.007466041 -347.86713 0 1326100 -347.86713 -347.86713 0.14233723 0.48773219 0.31592571 -0.37664621 -347.86713 0 1326200 -347.86713 -347.86713 -0.36073795 -0.52435059 -0.36961867 -0.18824459 -347.86713 0 1326300 -347.86713 -347.86713 -0.15047719 -0.034286415 -0.17974684 -0.2373983 -347.86713 0 1326400 -347.86713 -347.86713 -0.0076811864 -0.0030218388 -0.0078038787 -0.012217842 -347.86713 0 1326446 -347.86713 -347.86713 0.0056793974 0.0074034873 -0.009482881 0.019117586 -347.86713 0 Loop time of 31.3304 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.859789581 -347.867125336 -347.867125336 Force two-norm initial, final = 1.45112 3.32236e-05 Force max component initial, final = 1.36623 2.33972e-05 Final line search alpha, max atom move = 1 2.33972e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.135 | 28.135 | 28.135 | 0.0 | 89.80 Neigh | 1.2596 | 1.2596 | 1.2596 | 0.0 | 4.02 Comm | 0.54833 | 0.54833 | 0.54833 | 0.0 | 1.75 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.385 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 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 : 1326446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326446 -347.68918 -347.68918 296.78414 -221.06773 -144.04485 1255.465 -347.68918 0 1326500 -347.69786 -347.69786 -35.005817 -49.151109 -55.480821 -0.38552061 -347.69786 0 1326600 -347.69811 -347.69811 0.76124119 -0.44346692 0.50239805 2.2247924 -347.69811 0 1326700 -347.69811 -347.69811 0.39797384 0.090742562 0.45169452 0.65148444 -347.69811 0 1326800 -347.69811 -347.69811 1.6738859 0.2523639 2.2359533 2.5333404 -347.69811 0 1326900 -347.69811 -347.69811 -0.36794911 -0.73763248 -0.7676139 0.40139906 -347.69811 0 1327000 -347.69811 -347.69811 -0.10369534 -0.10423037 -0.12122457 -0.085631074 -347.69811 0 1327100 -347.69811 -347.69811 -0.083016187 -0.05712795 -0.045589089 -0.14633152 -347.69811 0 1327200 -347.69811 -347.69811 0.016224636 0.024684573 0.02772596 -0.0037366254 -347.69811 0 1327300 -347.69811 -347.69811 0.0087210099 0.00052452142 0.0078568987 0.01778161 -347.69811 0 1327349 -347.69811 -347.69811 0.0079832209 -0.0014810229 0.0078822047 0.017548481 -347.69811 0 Loop time of 30.1584 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.689183165 -347.698111848 -347.698111848 Force two-norm initial, final = 1.63227 2.43394e-05 Force max component initial, final = 1.53726 2.14831e-05 Final line search alpha, max atom move = 1 2.14831e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.38 | 27.38 | 27.38 | 0.0 | 90.79 Neigh | 0.95711 | 0.95711 | 0.95711 | 0.0 | 3.17 Comm | 0.5711 | 0.5711 | 0.5711 | 0.0 | 1.89 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.022451 | 0.022451 | 0.022451 | 0.0 | 0.07 Other | | 1.227 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 1327349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327349 -347.51528 -347.51528 308.0482 -287.17106 -105.04367 1316.3593 -347.51528 0 1327400 -347.52441 -347.52441 -11.7665 -55.967619 48.262009 -27.593888 -347.52441 0 1327500 -347.52477 -347.52477 4.6488775 6.2683656 4.138555 3.539712 -347.52477 0 1327600 -347.52477 -347.52477 -0.28086887 -0.33298161 -1.2178514 0.70822638 -347.52477 0 1327700 -347.52477 -347.52477 -0.18350836 -0.11255134 -0.26157692 -0.17639682 -347.52477 0 1327800 -347.52477 -347.52477 0.25186192 0.6998908 -0.20110257 0.25679754 -347.52477 0 1327900 -347.52477 -347.52477 0.032631669 -0.01575726 -0.020545191 0.13419746 -347.52477 0 1328000 -347.52477 -347.52477 -0.00030731205 0.00031728798 -0.0017597502 0.00052052611 -347.52477 0 1328100 -347.52477 -347.52477 8.2266008e-05 0.00010511828 6.6008412e-05 7.5671329e-05 -347.52477 0 1328200 -347.52477 -347.52477 4.2572296e-08 2.2355153e-07 -7.6599677e-08 -1.9234963e-08 -347.52477 0 1328281 -347.52477 -347.52477 1.6582542e-08 -6.8298554e-08 4.2305021e-08 7.574116e-08 -347.52477 0 Loop time of 30.7489 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.515278973 -347.524771634 -347.524771634 Force two-norm initial, final = 1.71776 1.37685e-10 Force max component initial, final = 1.61235 9.27551e-11 Final line search alpha, max atom move = 1 9.27551e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.263 | 28.263 | 28.263 | 0.0 | 91.91 Neigh | 0.8162 | 0.8162 | 0.8162 | 0.0 | 2.65 Comm | 0.40942 | 0.40942 | 0.40942 | 0.0 | 1.33 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.07 Other | | 1.238 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1328281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328281 -347.34702 -347.34702 302.7577 -320.66024 -72.843021 1301.7764 -347.34702 0 1328300 -347.35506 -347.35506 -40.009076 -19.799525 -21.444963 -78.78274 -347.35506 0 1328400 -347.35607 -347.35607 13.784266 19.912338 -3.2961033 24.736562 -347.35607 0 1328500 -347.35609 -347.35609 0.586808 2.1297529 1.8904205 -2.2597494 -347.35609 0 1328600 -347.35609 -347.35609 1.2076316 2.284637 2.8579526 -1.5196947 -347.35609 0 1328700 -347.35609 -347.35609 0.18315783 0.39164059 0.10905036 0.048782556 -347.35609 0 1328800 -347.35609 -347.35609 0.012304594 0.018788377 -0.020120092 0.038245496 -347.35609 0 1328900 -347.35609 -347.35609 0.007500428 -0.0094185496 0.00048860867 0.031431225 -347.35609 0 1329000 -347.35609 -347.35609 0.0096276939 0.018975655 -0.00074733726 0.010654764 -347.35609 0 1329100 -347.35609 -347.35609 -2.6586816e-05 1.1756362e-05 -0.00011060523 1.9088423e-05 -347.35609 0 1329200 -347.35609 -347.35609 -2.7175302e-06 1.45683e-05 7.0431885e-08 -2.2791323e-05 -347.35609 0 1329300 -347.35609 -347.35609 3.3952214e-07 2.0095257e-07 4.5007258e-07 3.6754126e-07 -347.35609 0 1329320 -347.35609 -347.35609 6.060922e-07 3.6462136e-07 9.9365243e-07 4.6000282e-07 -347.35609 0 Loop time of 34.698 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.347017506 -347.356086427 -347.356086427 Force two-norm initial, final = 1.70549 1.43619e-09 Force max component initial, final = 1.59505 1.21786e-09 Final line search alpha, max atom move = 1 1.21786e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.208 | 31.208 | 31.208 | 0.0 | 89.94 Neigh | 1.2145 | 1.2145 | 1.2145 | 0.0 | 3.50 Comm | 0.7483 | 0.7483 | 0.7483 | 0.0 | 2.16 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.01 Other | | 1.524 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1329320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329320 -347.39829 -347.39829 -72.662684 -1.5068098 98.183439 -314.66468 -347.39829 0 1329400 -347.39883 -347.39883 -2.176779 -7.0447504 6.1847956 -5.6703823 -347.39883 0 1329500 -347.39885 -347.39885 1.4461267 0.97439893 1.4311846 1.9327965 -347.39885 0 1329600 -347.39885 -347.39885 0.6761248 0.36195656 0.67821052 0.98820731 -347.39885 0 1329700 -347.39885 -347.39885 -0.047323612 0.043745028 0.16744507 -0.35316093 -347.39885 0 1329799 -347.39885 -347.39885 0.024739493 0.02969235 0.021684279 0.02284185 -347.39885 0 Loop time of 16.4917 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 = -347.398291227 -347.398853547 -347.398853547 Force two-norm initial, final = 0.418105 5.60811e-05 Force max component initial, final = 0.385692 3.63915e-05 Final line search alpha, max atom move = 1 3.63915e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.623 | 14.623 | 14.623 | 0.0 | 88.67 Neigh | 0.97919 | 0.97919 | 0.97919 | 0.0 | 5.94 Comm | 0.20537 | 0.20537 | 0.20537 | 0.0 | 1.25 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.021471 | 0.021471 | 0.021471 | 0.0 | 0.13 Other | | 0.6629 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1329799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329799 -347.23724 -347.23724 276.03335 -336.32657 -34.670631 1199.0973 -347.23724 0 1329800 -347.23778 -347.23778 -189.0664 -229.99449 -142.87495 -194.32977 -347.23778 0 1329900 -347.24477 -347.24477 -26.793795 -55.284105 -37.888905 12.791626 -347.24477 0 1330000 -347.24484 -347.24484 1.8261071 1.36594 0.98714764 3.1252337 -347.24484 0 1330100 -347.24484 -347.24484 -0.3235086 0.032566747 -2.0235641 1.0204716 -347.24484 0 1330200 -347.24484 -347.24484 1.2962139 0.81290915 1.5252615 1.5504712 -347.24484 0 1330300 -347.24484 -347.24484 -0.17972225 -0.35288679 0.26110364 -0.44738359 -347.24484 0 1330400 -347.24484 -347.24484 -0.058834761 -0.019046966 -0.10112873 -0.056328583 -347.24484 0 1330500 -347.24484 -347.24484 0.021648449 -0.081932375 0.038081652 0.10879607 -347.24484 0 1330600 -347.24484 -347.24484 -0.029696594 -0.01976347 -0.066672769 -0.0026535423 -347.24484 0 1330700 -347.24484 -347.24484 0.0035274728 0.011682255 0.0025064733 -0.0036063098 -347.24484 0 1330800 -347.24484 -347.24484 -4.0793399e-05 -3.6915505e-05 6.2548618e-05 -0.00014801331 -347.24484 0 1330900 -347.24484 -347.24484 -7.4910219e-06 -6.6009679e-06 -9.3739579e-06 -6.4981398e-06 -347.24484 0 1330963 -347.24484 -347.24484 -3.291649e-08 -2.1417164e-08 -1.1658294e-08 -6.5674011e-08 -347.24484 0 Loop time of 39.1508 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.237240697 -347.244841129 -347.244841129 Force two-norm initial, final = 1.58126 8.69268e-11 Force max component initial, final = 1.46963 8.04803e-11 Final line search alpha, max atom move = 1 8.04803e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.667 | 35.667 | 35.667 | 0.0 | 91.10 Neigh | 1.4116 | 1.4116 | 1.4116 | 0.0 | 3.61 Comm | 0.66146 | 0.66146 | 0.66146 | 0.0 | 1.69 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.01 Other | | 1.408 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 169 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330963 -347.10021 -347.10021 249.83241 -321.08021 -18.608136 1089.1856 -347.10021 0 1331000 -347.10603 -347.10603 -11.054772 -27.273913 26.034937 -31.925341 -347.10603 0 1331100 -347.10637 -347.10637 -13.91647 -18.766838 -5.6838404 -17.298732 -347.10637 0 1331200 -347.10639 -347.10639 3.8326001 5.026267 6.2752 0.19633311 -347.10639 0 1331300 -347.10639 -347.10639 2.2689656 -1.1253436 3.1954326 4.7368079 -347.10639 0 1331400 -347.10639 -347.10639 -0.20418457 -0.040414659 -0.19529425 -0.37684481 -347.10639 0 1331500 -347.10639 -347.10639 -0.096400205 -0.068068973 -0.04513614 -0.1759955 -347.10639 0 1331600 -347.10639 -347.10639 -0.00026433867 0.0027785326 -0.00047939659 -0.003092152 -347.10639 0 1331700 -347.10639 -347.10639 -3.1914975e-07 1.8400323e-05 -1.911735e-05 -2.4042237e-07 -347.10639 0 1331800 -347.10639 -347.10639 2.5682689e-08 1.2130282e-07 5.2581866e-08 -9.6836616e-08 -347.10639 0 1331867 -347.10639 -347.10639 1.3025372e-10 -1.2103075e-08 -1.9081459e-09 1.4401982e-08 -347.10639 0 Loop time of 30.7733 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.100208751 -347.106391732 -347.106391732 Force two-norm initial, final = 1.44069 3.02263e-11 Force max component initial, final = 1.33536 1.76553e-11 Final line search alpha, max atom move = 1 1.76553e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.509 | 27.509 | 27.509 | 0.0 | 89.39 Neigh | 1.3767 | 1.3767 | 1.3767 | 0.0 | 4.47 Comm | 0.56209 | 0.56209 | 0.56209 | 0.0 | 1.83 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.0020373 | 0.0020373 | 0.0020373 | 0.0 | 0.01 Other | | 1.323 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 168 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 : 1331867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331867 -346.98272 -346.98272 215.91012 -287.39734 -9.9997722 945.12748 -346.98272 0 1331900 -346.98705 -346.98705 -120.04796 -61.034226 -158.79838 -140.31127 -346.98705 0 1332000 -346.98731 -346.98731 -20.799943 -4.472301 -33.271445 -24.656083 -346.98731 0 1332100 -346.98732 -346.98732 1.4216143 0.721636 1.0829055 2.4603014 -346.98732 0 1332200 -346.98732 -346.98732 0.85748669 0.97096364 2.3178003 -0.71630386 -346.98732 0 1332300 -346.98732 -346.98732 0.1586987 0.189302 -0.00051426078 0.28730836 -346.98732 0 1332400 -346.98732 -346.98732 0.042154498 0.044965111 0.055413651 0.026084732 -346.98732 0 1332500 -346.98732 -346.98732 0.022403283 0.036487067 0.026746609 0.003976174 -346.98732 0 1332564 -346.98732 -346.98732 0.000242116 3.3172058e-05 -0.0017975528 0.0024907288 -346.98732 0 Loop time of 23.5954 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.982715411 -346.987319498 -346.987319498 Force two-norm initial, final = 1.25266 3.84171e-06 Force max component initial, final = 1.15911 3.0544e-06 Final line search alpha, max atom move = 1 3.0544e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.022 | 21.022 | 21.022 | 0.0 | 89.09 Neigh | 1.1672 | 1.1672 | 1.1672 | 0.0 | 4.95 Comm | 0.42517 | 0.42517 | 0.42517 | 0.0 | 1.80 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Other | | 0.9795 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 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 : 1332564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332564 -346.88706 -346.88706 175.97001 -242.86708 -4.338511 775.11561 -346.88706 0 1332600 -346.88993 -346.88993 -8.8226996 -32.669531 4.2669486 1.9344835 -346.88993 0 1332700 -346.89014 -346.89014 -1.1860493 -1.4625879 0.2410099 -2.3365699 -346.89014 0 1332800 -346.89014 -346.89014 0.10654882 0.67492097 2.0754645 -2.4307391 -346.89014 0 1332900 -346.89014 -346.89014 -0.6612403 1.5526454 -3.4986225 -0.037743872 -346.89014 0 1333000 -346.89014 -346.89014 -0.0099972035 -0.025260347 0.0011774755 -0.0059087395 -346.89014 0 1333100 -346.89014 -346.89014 -0.0045777987 0.0071044625 0.00056760538 -0.021405464 -346.89014 0 1333200 -346.89014 -346.89014 0.00089521631 0.00090790201 0.00052300932 0.0012547376 -346.89014 0 1333262 -346.89014 -346.89014 -0.0015533016 -0.0020496764 -0.0014760363 -0.0011341922 -346.89014 0 Loop time of 23.5441 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.887064035 -346.890144994 -346.890144994 Force two-norm initial, final = 1.02963 3.40672e-06 Force max component initial, final = 0.950868 2.5153e-06 Final line search alpha, max atom move = 1 2.5153e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.094 | 21.094 | 21.094 | 0.0 | 89.59 Neigh | 0.924 | 0.924 | 0.924 | 0.0 | 3.92 Comm | 0.58578 | 0.58578 | 0.58578 | 0.0 | 2.49 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.00 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.09 Other | | 0.9183 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333262 -346.81471 -346.81471 134.65502 -185.38235 -0.019892029 589.3673 -346.81471 0 1333300 -346.81639 -346.81639 10.403396 -26.782102 45.600157 12.392132 -346.81639 0 1333400 -346.81649 -346.81649 -0.92251387 3.1517047 -2.2185441 -3.7007021 -346.81649 0 1333500 -346.8165 -346.8165 -1.4502363 -2.9432579 0.31409686 -1.7215478 -346.8165 0 1333600 -346.8165 -346.8165 -0.0028850063 -0.20839346 0.021749931 0.17798851 -346.8165 0 1333634 -346.8165 -346.8165 -0.0041847401 -0.00082161865 -0.0034393857 -0.0082932159 -346.8165 0 Loop time of 12.9225 on 1 procs for 372 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.81471289 -346.816495874 -346.816495874 Force two-norm initial, final = 0.783082 1.68227e-05 Force max component initial, final = 0.723169 1.01756e-05 Final line search alpha, max atom move = 1 1.01756e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 88.21 Neigh | 0.76389 | 0.76389 | 0.76389 | 0.0 | 5.91 Comm | 0.18235 | 0.18235 | 0.18235 | 0.0 | 1.41 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.16 Other | | 0.5559 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1333634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333634 -346.76655 -346.76655 90.58333 -123.45111 0.8281702 394.37293 -346.76655 0 1333700 -346.76733 -346.76733 -8.195971 1.347714 -26.651056 0.71542918 -346.76733 0 1333800 -346.76735 -346.76735 -0.11475103 1.0049117 -0.085151028 -1.2640138 -346.76735 0 1333900 -346.76736 -346.76736 0.60683616 -0.4911792 -0.028548092 2.3402358 -346.76736 0 1334000 -346.76736 -346.76736 0.0052178028 -0.14348958 -0.026681584 0.18582457 -346.76736 0 1334100 -346.76736 -346.76736 -0.08715946 0.054230461 -0.21047533 -0.10523351 -346.76736 0 1334200 -346.76736 -346.76736 -0.0037819884 -0.011453061 0.0430137 -0.042906605 -346.76736 0 1334300 -346.76736 -346.76736 -0.020746356 -0.00067629157 -0.039197811 -0.022364967 -346.76736 0 1334400 -346.76736 -346.76736 0.0027784173 -0.008431242 -0.025083829 0.041850323 -346.76736 0 1334485 -346.76736 -346.76736 -0.013772505 -0.0099274375 -0.012912859 -0.018477217 -346.76736 0 Loop time of 28.5578 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.766549939 -346.76735592 -346.76735592 Force two-norm initial, final = 0.523831 3.38316e-05 Force max component initial, final = 0.483993 2.26756e-05 Final line search alpha, max atom move = 1 2.26756e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.085 | 26.085 | 26.085 | 0.0 | 91.34 Neigh | 0.84567 | 0.84567 | 0.84567 | 0.0 | 2.96 Comm | 0.55894 | 0.55894 | 0.55894 | 0.0 | 1.96 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.01 Other | | 1.066 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1334485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334485 -346.74305 -346.74305 42.822709 -63.102059 0.44960621 191.12058 -346.74305 0 1334500 -346.74322 -346.74322 -7.5847745 -7.8405172 -3.5362039 -11.377603 -346.74322 0 1334600 -346.74325 -346.74325 -0.70827863 -2.8737382 5.1970701 -4.4481678 -346.74325 0 1334700 -346.74325 -346.74325 1.1555438 2.3342248 -0.43779197 1.5701987 -346.74325 0 1334800 -346.74326 -346.74326 -0.70657589 -2.7479241 0.18296469 0.44523171 -346.74326 0 1334900 -346.74326 -346.74326 -0.20106232 0.10863159 0.23827065 -0.95008922 -346.74326 0 1335000 -346.74326 -346.74326 -0.0041416813 -0.038018443 0.017316055 0.0082773437 -346.74326 0 1335100 -346.74326 -346.74326 -0.0021279887 -0.00059395064 -0.0081361004 0.0023460849 -346.74326 0 1335200 -346.74326 -346.74326 1.4311075e-06 -3.8151631e-05 -0.00022214663 0.00026459158 -346.74326 0 1335300 -346.74326 -346.74326 4.6533019e-08 -7.8923539e-08 3.3043978e-07 -1.1191718e-07 -346.74326 0 1335344 -346.74326 -346.74326 7.8155028e-09 1.1127431e-08 -3.2399351e-09 1.5559013e-08 -346.74326 0 Loop time of 28.1126 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.74305139 -346.743255914 -346.743255914 Force two-norm initial, final = 0.255683 5.54896e-11 Force max component initial, final = 0.234581 1.90968e-11 Final line search alpha, max atom move = 1 1.90968e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.074 | 26.074 | 26.074 | 0.0 | 92.75 Neigh | 0.32161 | 0.32161 | 0.32161 | 0.0 | 1.14 Comm | 0.53249 | 0.53249 | 0.53249 | 0.0 | 1.89 Output | 0.016657 | 0.016657 | 0.016657 | 0.0 | 0.06 Modify | 0.001935 | 0.001935 | 0.001935 | 0.0 | 0.01 Other | | 1.165 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1335344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335344 -346.74441 -346.74441 -2.1213117 2.7387449 -0.21810472 -8.8845751 -346.74441 0 1335400 -346.74442 -346.74442 -1.6931044 -0.59097831 -2.5127205 -1.9756143 -346.74442 0 1335500 -346.74442 -346.74442 -1.7934775 -1.3527145 -0.79555748 -3.2321606 -346.74442 0 1335600 -346.74443 -346.74443 0.28355184 0.16619024 0.57485458 0.1096107 -346.74443 0 1335700 -346.74443 -346.74443 -0.027793071 -0.074522098 -0.098164073 0.089306958 -346.74443 0 1335800 -346.74443 -346.74443 0.029422134 0.0043104255 0.063846963 0.020109013 -346.74443 0 1335900 -346.74443 -346.74443 0.0082424008 -0.016481638 0.025238697 0.015970143 -346.74443 0 1336000 -346.74443 -346.74443 0.01664416 0.0029366464 0.012422151 0.034573683 -346.74443 0 1336013 -346.74443 -346.74443 -0.035809642 -0.049051008 -0.02526115 -0.033116766 -346.74443 0 Loop time of 21.58 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 = -346.744408368 -346.744425134 -346.744425134 Force two-norm initial, final = 0.0219518 9.15563e-05 Force max component initial, final = 0.0109055 6.02083e-05 Final line search alpha, max atom move = 1 6.02083e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.253 | 20.253 | 20.253 | 0.0 | 93.85 Neigh | 0.0062928 | 0.0062928 | 0.0062928 | 0.0 | 0.03 Comm | 0.37444 | 0.37444 | 0.37444 | 0.0 | 1.74 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.9445 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336013 -346.77059 -346.77059 -47.417105 66.546332 -0.91365008 -207.884 -346.77059 0 1336100 -346.77083 -346.77083 2.0798358 3.2307881 4.154603 -1.1458836 -346.77083 0 1336200 -346.77083 -346.77083 -0.16104171 1.7833072 -0.024099578 -2.2423328 -346.77083 0 1336300 -346.77083 -346.77083 0.32695491 0.2993878 -0.53655336 1.2180303 -346.77083 0 1336400 -346.77083 -346.77083 -0.44572427 -0.86511514 -0.21914163 -0.25291603 -346.77083 0 1336500 -346.77083 -346.77083 0.0061394635 -0.029691916 0.041437694 0.0066726132 -346.77083 0 1336600 -346.77083 -346.77083 -0.014334535 -0.033515755 0.018078247 -0.027566097 -346.77083 0 1336700 -346.77083 -346.77083 0.0041140527 0.0018469841 0.0017519943 0.0087431796 -346.77083 0 1336800 -346.77083 -346.77083 -3.2308592e-06 -1.2501031e-05 -1.8699785e-05 2.1508238e-05 -346.77083 0 1336900 -346.77083 -346.77083 -3.4286878e-09 -1.7125268e-08 -2.7040126e-09 9.5432177e-09 -346.77083 0 1336914 -346.77083 -346.77083 2.2254495e-07 2.7334639e-07 2.8779716e-07 1.0649131e-07 -346.77083 0 Loop time of 29.3225 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.770593465 -346.770834083 -346.770834083 Force two-norm initial, final = 0.277015 5.07088e-10 Force max component initial, final = 0.25517 3.53244e-10 Final line search alpha, max atom move = 1 3.53244e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.7 | 26.7 | 26.7 | 0.0 | 91.06 Neigh | 0.35009 | 0.35009 | 0.35009 | 0.0 | 1.19 Comm | 0.58556 | 0.58556 | 0.58556 | 0.0 | 2.00 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 1.684 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1336914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336914 -346.82135 -346.82135 -91.260731 126.3193 -1.1283819 -398.97311 -346.82135 0 1337000 -346.82219 -346.82219 8.0985451 2.7214402 10.558692 11.015503 -346.82219 0 1337100 -346.8222 -346.8222 2.3849067 2.0746193 2.9209393 2.1591617 -346.8222 0 1337200 -346.82221 -346.82221 -0.51956508 -0.83184195 -0.64934026 -0.07751304 -346.82221 0 1337300 -346.82221 -346.82221 -0.28695605 0.28976342 -0.92832934 -0.22230223 -346.82221 0 1337400 -346.82221 -346.82221 0.1432972 0.080264727 0.17263738 0.1769895 -346.82221 0 1337500 -346.82221 -346.82221 0.0015487203 -0.0039899802 -0.017621065 0.026257206 -346.82221 0 1337600 -346.82221 -346.82221 -0.001384896 -0.0067124405 -0.0028020352 0.0053597877 -346.82221 0 1337700 -346.82221 -346.82221 1.5860629e-07 2.4570156e-07 3.8748776e-08 1.9136855e-07 -346.82221 0 1337722 -346.82221 -346.82221 1.5042538e-08 1.0792747e-07 -8.9842932e-08 2.7043079e-08 -346.82221 0 Loop time of 26.8665 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.82134937 -346.822205541 -346.822205541 Force two-norm initial, final = 0.530431 8.25485e-10 Force max component initial, final = 0.489693 1.94534e-10 Final line search alpha, max atom move = 1 1.94534e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.554 | 24.554 | 24.554 | 0.0 | 91.39 Neigh | 0.55716 | 0.55716 | 0.55716 | 0.0 | 2.07 Comm | 0.5226 | 0.5226 | 0.5226 | 0.0 | 1.95 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0017896 | 0.0017896 | 0.0017896 | 0.0 | 0.01 Other | | 1.231 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337722 -346.89616 -346.89616 -132.65407 182.65096 0.3597824 -580.97296 -346.89616 0 1337800 -346.89794 -346.89794 -1.173502 -4.407922 11.293677 -10.406261 -346.89794 0 1337900 -346.89798 -346.89798 1.3938721 -1.922622 -7.9794607 14.083699 -346.89798 0 1338000 -346.89799 -346.89799 -0.1050519 1.37913 -0.097702486 -1.5965832 -346.89799 0 1338100 -346.89799 -346.89799 0.27501542 1.5017597 -2.9227836 2.2460701 -346.89799 0 1338200 -346.89799 -346.89799 0.12383881 0.093260827 0.15422936 0.12402623 -346.89799 0 1338271 -346.89799 -346.89799 0.017393289 0.0087915194 0.029040471 0.014347877 -346.89799 0 Loop time of 19.9396 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.896160102 -346.897987 -346.897987 Force two-norm initial, final = 0.771762 4.89942e-05 Force max component initial, final = 0.712987 3.56344e-05 Final line search alpha, max atom move = 1 3.56344e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 83.91 Neigh | 1.9436 | 1.9436 | 1.9436 | 0.0 | 9.75 Comm | 0.37108 | 0.37108 | 0.37108 | 0.0 | 1.86 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.11 Other | | 0.871 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 224 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 : 1338271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338271 -346.99406 -346.99406 -170.3032 232.87312 3.9482412 -747.73098 -346.99406 0 1338300 -346.99687 -346.99687 18.084947 -18.545661 -29.501472 102.30197 -346.99687 0 1338400 -346.99713 -346.99713 1.397852 1.366256 2.1375324 0.6897675 -346.99713 0 1338500 -346.99714 -346.99714 0.43261222 3.515825 0.050178704 -2.268167 -346.99714 0 1338600 -346.99714 -346.99714 -0.13874513 -0.11852511 1.263395 -1.5611053 -346.99714 0 1338700 -346.99714 -346.99714 0.082774552 0.23181673 -0.2815245 0.29803142 -346.99714 0 1338800 -346.99714 -346.99714 -0.082576723 -0.15327508 -0.5281714 0.43371631 -346.99714 0 1338900 -346.99714 -346.99714 0.10856904 0.11864248 0.073851578 0.13321306 -346.99714 0 1339000 -346.99714 -346.99714 -0.0048846674 0.0091979497 -0.06890828 0.045056328 -346.99714 0 1339100 -346.99714 -346.99714 -0.000218401 -0.00021092849 -0.00017978598 -0.00026448852 -346.99714 0 1339200 -346.99714 -346.99714 3.7244172e-05 1.492845e-05 0.0002736156 -0.00017681153 -346.99714 0 1339277 -346.99714 -346.99714 -1.2373442e-06 3.3898561e-06 -2.1003826e-05 1.3901937e-05 -346.99714 0 Loop time of 33.4173 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.994062577 -346.997140813 -346.997140813 Force two-norm initial, final = 0.992621 3.2114e-08 Force max component initial, final = 0.917468 2.57673e-08 Final line search alpha, max atom move = 1 2.57673e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.797 | 30.797 | 30.797 | 0.0 | 92.16 Neigh | 0.87396 | 0.87396 | 0.87396 | 0.0 | 2.62 Comm | 0.48142 | 0.48142 | 0.48142 | 0.0 | 1.44 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022586 | 0.022586 | 0.022586 | 0.0 | 0.07 Other | | 1.242 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339277 -347.11349 -347.11349 -205.53019 269.85545 9.6200856 -896.0661 -347.11349 0 1339300 -347.11753 -347.11753 38.87691 166.67441 -46.985487 -3.0581905 -347.11753 0 1339400 -347.118 -347.118 -0.61212444 2.2727043 -3.6749486 -0.43412899 -347.118 0 1339500 -347.118 -347.118 -2.5461382 -1.5471907 -4.5181875 -1.5730364 -347.118 0 1339600 -347.118 -347.118 -0.43877177 -1.1048875 -0.25623309 0.044805269 -347.118 0 1339700 -347.118 -347.118 0.097279734 0.059530846 0.15890004 0.07340831 -347.118 0 1339800 -347.118 -347.118 -0.0013309106 -0.0018643186 -0.0010027136 -0.0011256996 -347.118 0 1339900 -347.118 -347.118 0.00012345828 -0.00092729931 0.00042851514 0.00086915901 -347.118 0 1340000 -347.118 -347.118 -1.4110954e-07 -3.416821e-08 -1.3686145e-07 -2.5229895e-07 -347.118 0 1340100 -347.118 -347.118 1.2512762e-08 1.2927755e-08 3.1843182e-08 -7.2326511e-09 -347.118 0 1340126 -347.118 -347.118 2.7040468e-08 -8.5453794e-09 5.9068982e-08 3.0597802e-08 -347.118 0 Loop time of 28.1841 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.113486302 -347.117999932 -347.117999932 Force two-norm initial, final = 1.18658 8.59126e-11 Force max component initial, final = 1.09922 7.24456e-11 Final line search alpha, max atom move = 1 7.24456e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.013 | 26.013 | 26.013 | 0.0 | 92.30 Neigh | 0.6858 | 0.6858 | 0.6858 | 0.0 | 2.43 Comm | 0.38854 | 0.38854 | 0.38854 | 0.0 | 1.38 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0018899 | 0.0018899 | 0.0018899 | 0.0 | 0.01 Other | | 1.095 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1340126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340126 -347.25198 -347.25198 -233.25975 297.98718 19.044587 -1016.811 -347.25198 0 1340200 -347.25784 -347.25784 3.1250299 5.2699683 -18.627465 22.732586 -347.25784 0 1340300 -347.25794 -347.25794 3.2847169 13.953246 -1.93665 -2.1624453 -347.25794 0 1340400 -347.25794 -347.25794 -0.0034472707 -1.5619871 0.58022453 0.97142076 -347.25794 0 1340500 -347.25794 -347.25794 -0.024281141 -0.17604771 -0.07488916 0.17809345 -347.25794 0 1340600 -347.25794 -347.25794 0.057656399 0.1135905 0.033173334 0.02620536 -347.25794 0 1340700 -347.25794 -347.25794 -0.012378876 -0.052692573 0.0028193529 0.012736591 -347.25794 0 1340800 -347.25794 -347.25794 0.001420457 0.0014507615 0.00097720986 0.0018333995 -347.25794 0 1340900 -347.25794 -347.25794 4.936896e-07 4.9734484e-07 4.7378485e-07 5.0993911e-07 -347.25794 0 1340960 -347.25794 -347.25794 8.0874197e-08 -7.150041e-10 -1.3025356e-07 3.7359116e-07 -347.25794 0 Loop time of 30.0068 on 1 procs for 834 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 = -347.251976667 -347.257937749 -347.257937749 Force two-norm initial, final = 1.34426 4.87618e-10 Force max component initial, final = 1.24699 4.58209e-10 Final line search alpha, max atom move = 1 4.58209e-10 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.095 | 27.095 | 27.095 | 0.0 | 90.30 Neigh | 0.8278 | 0.8278 | 0.8278 | 0.0 | 2.76 Comm | 0.69285 | 0.69285 | 0.69285 | 0.0 | 2.31 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.022328 | 0.022328 | 0.022328 | 0.0 | 0.07 Other | | 1.368 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1340960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340960 -347.4058 -347.4058 -255.49951 307.5255 33.622393 -1107.6464 -347.4058 0 1341000 -347.41269 -347.41269 -5.1060443 -2.3297508 90.113246 -103.10163 -347.41269 0 1341100 -347.41303 -347.41303 0.61454734 -5.2378212 3.3106451 3.7708182 -347.41303 0 1341200 -347.41303 -347.41303 -3.9138035 -12.433235 -0.058698597 0.75052349 -347.41303 0 1341300 -347.41304 -347.41304 0.008641139 -0.85900218 -0.36437188 1.2492975 -347.41304 0 1341400 -347.41304 -347.41304 0.18858018 0.32432034 0.26143813 -0.020017938 -347.41304 0 1341500 -347.41304 -347.41304 -0.083244143 -0.12136882 -0.15996375 0.031600133 -347.41304 0 1341600 -347.41304 -347.41304 0.035854226 0.050873945 0.053564769 0.0031239629 -347.41304 0 1341700 -347.41304 -347.41304 0.05314756 -0.0094389839 0.01129261 0.15758906 -347.41304 0 1341729 -347.41304 -347.41304 -0.00011688405 -0.00066741689 0.0026545588 -0.0023377941 -347.41304 0 Loop time of 26.3341 on 1 procs for 769 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.405803468 -347.413035798 -347.413035798 Force two-norm initial, final = 1.45944 5.67534e-06 Force max component initial, final = 1.35796 3.2536e-06 Final line search alpha, max atom move = 1 3.2536e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.687 | 23.687 | 23.687 | 0.0 | 89.95 Neigh | 1.1738 | 1.1738 | 1.1738 | 0.0 | 4.46 Comm | 0.37462 | 0.37462 | 0.37462 | 0.0 | 1.42 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.08 Other | | 1.076 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1341729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341729 -347.56963 -347.56963 -267.93186 296.3839 52.996712 -1153.1762 -347.56963 0 1341800 -347.57754 -347.57754 -2.629384 12.730804 5.8904043 -26.50936 -347.57754 0 1341900 -347.57766 -347.57766 -1.8756833 0.19308401 -13.234994 7.4148597 -347.57766 0 1342000 -347.57768 -347.57768 2.1123459 -0.22484017 1.3700905 5.1917874 -347.57768 0 1342100 -347.57768 -347.57768 -0.26820976 -0.39742081 -0.46340365 0.05619517 -347.57768 0 1342200 -347.57768 -347.57768 -0.27172149 -0.53978845 -0.28407346 0.008697451 -347.57768 0 1342300 -347.57768 -347.57768 -0.16302826 -0.18006603 -0.010715014 -0.29830374 -347.57768 0 1342400 -347.57768 -347.57768 0.25569679 0.42485381 0.17196533 0.17027124 -347.57768 0 1342500 -347.57768 -347.57768 0.049511602 0.2653371 0.22256999 -0.33937228 -347.57768 0 1342600 -347.57768 -347.57768 0.01347794 0.012457551 0.0080419643 0.019934305 -347.57768 0 1342700 -347.57768 -347.57768 0.012035122 0.010252922 0.0092796736 0.01657277 -347.57768 0 1342800 -347.57768 -347.57768 -1.8826356e-05 0.00061590321 -0.00045771638 -0.0002146659 -347.57768 0 1342900 -347.57768 -347.57768 7.7856695e-07 9.8087017e-07 1.2759478e-06 7.8882938e-08 -347.57768 0 1343000 -347.57768 -347.57768 7.8514276e-09 3.0099308e-09 1.7963216e-08 2.5811355e-09 -347.57768 0 1343031 -347.57768 -347.57768 -2.0342007e-09 -1.1588024e-09 -2.5775411e-09 -2.3662585e-09 -347.57768 0 Loop time of 43.7388 on 1 procs for 1302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.569626158 -347.57768146 -347.57768146 Force two-norm initial, final = 1.51358 1.17571e-11 Force max component initial, final = 1.4133 3.15809e-12 Final line search alpha, max atom move = 1 3.15809e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.393 | 39.393 | 39.393 | 0.0 | 90.06 Neigh | 1.7575 | 1.7575 | 1.7575 | 0.0 | 4.02 Comm | 0.61763 | 0.61763 | 0.61763 | 0.0 | 1.41 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.019072 | 0.019072 | 0.019072 | 0.0 | 0.04 Other | | 1.951 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 Neighbor list builds = 176 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 : 1343031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343031 -347.73615 -347.73615 -268.86863 261.33973 81.013826 -1148.9594 -347.73615 0 1343100 -347.74413 -347.74413 24.478821 32.563178 7.299462 33.573824 -347.74413 0 1343200 -347.74432 -347.74432 0.49564325 1.7505114 -0.34517816 0.081596542 -347.74432 0 1343300 -347.74432 -347.74432 -0.13333725 -0.4647942 0.41947241 -0.35468996 -347.74432 0 1343400 -347.74432 -347.74432 0.15559477 0.19616679 0.083584224 0.18703331 -347.74432 0 1343500 -347.74432 -347.74432 0.27002632 0.28147453 0.26986067 0.25874376 -347.74432 0 1343600 -347.74432 -347.74432 -0.00072001748 -0.0042562273 0.0012733275 0.00082284734 -347.74432 0 1343700 -347.74432 -347.74432 -0.00056970977 -0.0026049911 0.0032009857 -0.0023051239 -347.74432 0 1343765 -347.74432 -347.74432 0.00019302536 -8.1372957e-05 0.00051134603 0.00014910299 -347.74432 0 Loop time of 24.4695 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.73614958 -347.744323877 -347.744323877 Force two-norm initial, final = 1.50095 1.33792e-06 Force max component initial, final = 1.40765 6.26295e-07 Final line search alpha, max atom move = 1 6.26295e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.356 | 22.356 | 22.356 | 0.0 | 91.36 Neigh | 0.79589 | 0.79589 | 0.79589 | 0.0 | 3.25 Comm | 0.33873 | 0.33873 | 0.33873 | 0.0 | 1.38 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.022099 | 0.022099 | 0.022099 | 0.0 | 0.09 Other | | 0.9566 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343765 -347.89605 -347.89605 -255.5741 200.56175 113.8584 -1081.1424 -347.89605 0 1343800 -347.90267 -347.90267 -29.345377 -128.87691 23.070098 17.770685 -347.90267 0 1343900 -347.90343 -347.90343 3.8534114 3.7962507 4.422135 3.3418486 -347.90343 0 1344000 -347.90346 -347.90346 -1.3497783 -1.2310029 -2.4699506 -0.34838142 -347.90346 0 1344100 -347.90346 -347.90346 -0.30442252 0.42461167 -0.97463235 -0.36324689 -347.90346 0 1344200 -347.90346 -347.90346 -0.063130279 -0.82065269 0.083234139 0.54802772 -347.90346 0 1344300 -347.90347 -347.90347 0.082191741 -0.39173479 -0.19562759 0.8339376 -347.90347 0 1344400 -347.90347 -347.90347 -0.47781152 -0.32157988 -0.36738706 -0.74446761 -347.90347 0 1344500 -347.90347 -347.90347 -0.38109747 -0.48098203 -0.27987329 -0.3824371 -347.90347 0 1344600 -347.90347 -347.90347 -0.077243929 -0.015691064 -0.057568589 -0.15847214 -347.90347 0 1344700 -347.90347 -347.90347 -0.056979319 -0.019750535 -0.014261954 -0.13692547 -347.90347 0 1344786 -347.90347 -347.90347 0.061730668 0.026497362 0.014659128 0.14403552 -347.90347 0 Loop time of 34.381 on 1 procs for 1021 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.896053428 -347.903465117 -347.903465117 Force two-norm initial, final = 1.40602 0.000180718 Force max component initial, final = 1.32412 0.00017644 Final line search alpha, max atom move = 1 0.00017644 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.35 | 31.35 | 31.35 | 0.0 | 91.18 Neigh | 1.1297 | 1.1297 | 1.1297 | 0.0 | 3.29 Comm | 0.65358 | 0.65358 | 0.65358 | 0.0 | 1.90 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.043063 | 0.043063 | 0.043063 | 0.0 | 0.13 Other | | 1.204 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 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 : 1344786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344786 -348.03849 -348.03849 -226.06386 113.28504 154.69766 -946.17427 -348.03849 0 1344800 -348.04321 -348.04321 -7.8126884 58.872655 -36.033897 -46.276824 -348.04321 0 1344900 -348.04422 -348.04422 -5.2773367 0.41269533 -16.09341 -0.15129599 -348.04422 0 1345000 -348.04429 -348.04429 -0.025658952 1.8499885 2.5135468 -4.4405121 -348.04429 0 1345100 -348.04429 -348.04429 0.019696744 1.501016 -1.7326554 0.29072962 -348.04429 0 1345200 -348.04429 -348.04429 0.018406361 0.31319461 -0.11087071 -0.14710482 -348.04429 0 1345300 -348.04429 -348.04429 0.056268274 0.1611311 -0.086872256 0.094545974 -348.04429 0 1345400 -348.04429 -348.04429 -0.0023442431 0.0098713814 0.0081219429 -0.025026054 -348.04429 0 1345500 -348.04429 -348.04429 -0.0051409756 -0.0013090098 -0.00092987128 -0.013184046 -348.04429 0 1345600 -348.04429 -348.04429 0.034512758 0.038414674 0.041318421 0.023805179 -348.04429 0 1345700 -348.04429 -348.04429 -0.001279602 -0.01055803 -0.0029504567 0.0096696803 -348.04429 0 1345800 -348.04429 -348.04429 1.9024599e-06 -3.2035069e-06 -4.2550433e-05 5.1461319e-05 -348.04429 0 1345900 -348.04429 -348.04429 2.1819546e-09 4.8955171e-10 -1.2780151e-08 1.8836463e-08 -348.04429 0 1345921 -348.04429 -348.04429 3.2140864e-08 2.1878224e-08 3.916843e-08 3.5375937e-08 -348.04429 0 Loop time of 38.0346 on 1 procs for 1135 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.038490188 -348.044290766 -348.044290766 Force two-norm initial, final = 1.22869 7.01153e-11 Force max component initial, final = 1.15847 4.79423e-11 Final line search alpha, max atom move = 1 4.79423e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.766 | 34.766 | 34.766 | 0.0 | 91.41 Neigh | 1.1533 | 1.1533 | 1.1533 | 0.0 | 3.03 Comm | 0.55256 | 0.55256 | 0.55256 | 0.0 | 1.45 Output | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.05 Modify | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.06 Other | | 1.518 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 1345921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345921 -348.15241 -348.15241 -179.39826 4.7460605 201.58988 -744.53074 -348.15241 0 1346000 -348.15599 -348.15599 0.66368247 -0.18302972 19.750913 -17.576836 -348.15599 0 1346100 -348.15607 -348.15607 0.077873746 -1.0820786 2.7322675 -1.4165677 -348.15607 0 1346200 -348.15607 -348.15607 -4.0310421 -1.2461782 -5.4845022 -5.3624457 -348.15607 0 1346300 -348.15607 -348.15607 -0.031400679 -1.7393552 -0.70621261 2.3513657 -348.15607 0 1346400 -348.15607 -348.15607 -0.030185718 0.0024839711 -0.0020906115 -0.090950515 -348.15607 0 1346500 -348.15607 -348.15607 -0.0063368792 -0.0015321952 0.0063179938 -0.023796436 -348.15607 0 1346600 -348.15607 -348.15607 -0.00672985 -0.024982509 -0.0022675065 0.0070604655 -348.15607 0 1346700 -348.15607 -348.15607 1.0513202e-07 -1.6791859e-06 2.1780383e-06 -1.8345629e-07 -348.15607 0 1346800 -348.15607 -348.15607 2.5269154e-08 -1.0758814e-07 -4.2723018e-08 2.2611862e-07 -348.15607 0 1346894 -348.15607 -348.15607 5.0918212e-09 -1.243297e-08 8.77571e-09 1.8932723e-08 -348.15607 0 Loop time of 32.2977 on 1 procs for 973 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.152406693 -348.156071699 -348.156071699 Force two-norm initial, final = 0.981302 3.01765e-11 Force max component initial, final = 0.911351 2.31785e-11 Final line search alpha, max atom move = 1 2.31785e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 90.64 Neigh | 1.1964 | 1.1964 | 1.1964 | 0.0 | 3.70 Comm | 0.44471 | 0.44471 | 0.44471 | 0.0 | 1.38 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0021267 | 0.0021267 | 0.0021267 | 0.0 | 0.01 Other | | 1.38 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1346894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346894 -348.22869 -348.22869 -120.4103 -116.90498 247.90224 -492.22817 -348.22869 0 1346900 -348.22977 -348.22977 -45.474798 -74.635122 -95.771331 33.982058 -348.22977 0 1347000 -348.23033 -348.23033 -18.066447 -17.49996 -25.228432 -11.470948 -348.23033 0 1347100 -348.23035 -348.23035 -0.37801469 -1.1915787 0.71208387 -0.6545492 -348.23035 0 1347200 -348.23035 -348.23035 1.3033859 0.70707978 1.6657306 1.5373472 -348.23035 0 1347300 -348.23035 -348.23035 0.0080574212 -0.047836315 0.042284843 0.029723736 -348.23035 0 1347400 -348.23035 -348.23035 0.0054469515 0.032421125 0.0063801385 -0.022460409 -348.23035 0 1347500 -348.23035 -348.23035 -0.0051453209 -1.2609389e-05 0.0033285066 -0.01875186 -348.23035 0 1347600 -348.23035 -348.23035 0.00091321815 0.00084147065 0.0008287007 0.0010694831 -348.23035 0 1347700 -348.23035 -348.23035 -1.771429e-08 -4.5750059e-07 -7.2333574e-07 1.1276935e-06 -348.23035 0 1347800 -348.23035 -348.23035 -1.3094916e-08 1.8541885e-08 -2.8421095e-08 -2.9405539e-08 -348.23035 0 1347900 -348.23035 -348.23035 -3.7942245e-09 -6.7749534e-09 -4.1291526e-09 -4.7856755e-10 -348.23035 0 1347980 -348.23035 -348.23035 1.8047004e-09 -1.6815329e-11 4.191071e-09 1.2398456e-09 -348.23035 0 Loop time of 36.0133 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.228689084 -348.230348719 -348.230348719 Force two-norm initial, final = 0.712526 5.92872e-12 Force max component initial, final = 0.602396 5.12763e-12 Final line search alpha, max atom move = 1 5.12763e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.945 | 32.945 | 32.945 | 0.0 | 91.48 Neigh | 0.91613 | 0.91613 | 0.91613 | 0.0 | 2.54 Comm | 0.63432 | 0.63432 | 0.63432 | 0.0 | 1.76 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.06 Other | | 1.495 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 1347980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347980 -348.26268 -348.26268 -54.278037 -236.16939 287.80142 -214.46614 -348.26268 0 1348000 -348.26304 -348.26304 -12.939235 -23.20718 3.5126537 -19.123179 -348.26304 0 1348100 -348.26308 -348.26308 -0.34991631 -0.11709392 -0.31892072 -0.61373431 -348.26308 0 1348200 -348.26308 -348.26308 0.14127466 -0.19204036 0.23950187 0.37636247 -348.26308 0 1348300 -348.26308 -348.26308 0.13733236 -0.3864953 0.46278356 0.33570883 -348.26308 0 1348400 -348.26308 -348.26308 -0.021710706 0.01554841 0.007620271 -0.088300798 -348.26308 0 1348500 -348.26308 -348.26308 0.023767993 0.11211582 0.11570334 -0.15651518 -348.26308 0 1348600 -348.26308 -348.26308 -0.0059145243 -0.0037831538 -0.024809772 0.010849353 -348.26308 0 1348700 -348.26308 -348.26308 0.0025525598 0.00154812 0.00049202426 0.0056175352 -348.26308 0 1348800 -348.26308 -348.26308 2.8900735e-05 -0.0020947974 -0.0037897087 0.0059712083 -348.26308 0 1348900 -348.26308 -348.26308 7.1113401e-05 5.0229193e-05 -7.0228269e-05 0.00023333928 -348.26308 0 1349000 -348.26308 -348.26308 1.4619664e-05 1.6157097e-05 1.1285046e-05 1.641685e-05 -348.26308 0 1349100 -348.26308 -348.26308 -1.0145595e-07 -3.2589693e-07 -8.9330445e-09 3.0462121e-08 -348.26308 0 1349107 -348.26308 -348.26308 1.020152e-07 3.3239372e-08 1.0680071e-07 1.6600551e-07 -348.26308 0 Loop time of 36.7471 on 1 procs for 1127 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.262677933 -348.26307986 -348.26307986 Force two-norm initial, final = 0.532284 2.51973e-10 Force max component initial, final = 0.35217 2.03143e-10 Final line search alpha, max atom move = 1 2.03143e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.255 | 34.255 | 34.255 | 0.0 | 93.22 Neigh | 0.39582 | 0.39582 | 0.39582 | 0.0 | 1.08 Comm | 0.48525 | 0.48525 | 0.48525 | 0.0 | 1.32 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0024517 | 0.0024517 | 0.0024517 | 0.0 | 0.01 Other | | 1.608 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349107 -348.25558 -348.25558 12.228356 -339.74012 318.24907 58.176112 -348.25558 0 1349200 -348.25574 -348.25574 3.2037754 5.4814392 2.6268376 1.5030493 -348.25574 0 1349300 -348.25574 -348.25574 -0.034084256 0.93147567 -0.11797863 -0.91574981 -348.25574 0 1349400 -348.25574 -348.25574 0.052346596 -0.076191325 -0.56406977 0.79730088 -348.25574 0 1349500 -348.25574 -348.25574 1.1471611 0.85354075 1.9356202 0.65232251 -348.25574 0 1349600 -348.25574 -348.25574 -0.061643733 -0.0051090065 -0.10522697 -0.074595222 -348.25574 0 1349700 -348.25574 -348.25574 -0.026126389 -0.021252577 -0.0439669 -0.013159689 -348.25574 0 1349710 -348.25574 -348.25574 0.00092546221 -0.011336394 -0.0071350569 0.021247837 -348.25574 0 Loop time of 19.5272 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.25558384 -348.255737542 -348.255737542 Force two-norm initial, final = 0.574978 3.37548e-05 Force max component initial, final = 0.415702 2.59982e-05 Final line search alpha, max atom move = 1 2.59982e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.15 | 18.15 | 18.15 | 0.0 | 92.95 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 0.82 Comm | 0.29244 | 0.29244 | 0.29244 | 0.0 | 1.50 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0013494 | 0.0013494 | 0.0013494 | 0.0 | 0.01 Other | | 0.9231 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1349710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349710 -348.21411 -348.21411 64.534686 -420.11057 333.90411 279.81052 -348.21411 0 1349800 -348.21477 -348.21477 14.036643 16.607118 9.4123937 16.090417 -348.21477 0 1349900 -348.21477 -348.21477 0.049618102 -3.0760202 1.5931417 1.6317328 -348.21477 0 1350000 -348.21478 -348.21478 -1.0264226 -0.80796541 -0.38901687 -1.8822856 -348.21478 0 1350100 -348.21478 -348.21478 -0.11284084 -0.29273895 0.20132628 -0.24710985 -348.21478 0 1350200 -348.21478 -348.21478 -0.085887025 -0.12208004 -0.037163038 -0.098417998 -348.21478 0 1350267 -348.21478 -348.21478 -0.0021222632 -0.0024280858 0.0019040294 -0.005842733 -348.21478 0 Loop time of 19.1586 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.214111663 -348.214775934 -348.214775934 Force two-norm initial, final = 0.747931 8.60561e-06 Force max component initial, final = 0.514049 7.14871e-06 Final line search alpha, max atom move = 1 7.14871e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.001 | 17.001 | 17.001 | 0.0 | 88.74 Neigh | 1.0533 | 1.0533 | 1.0533 | 0.0 | 5.50 Comm | 0.27874 | 0.27874 | 0.27874 | 0.0 | 1.45 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.8237 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 Neighbor list builds = 114 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 : 1350267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350267 -348.14843 -348.14843 106.336 -461.00524 330.52439 449.48886 -348.14843 0 1350300 -348.14977 -348.14977 16.231491 14.59831 23.705697 10.390466 -348.14977 0 1350400 -348.14985 -348.14985 0.30829419 0.30598698 -0.02020746 0.63910304 -348.14985 0 1350500 -348.14985 -348.14985 0.36840846 0.047756083 0.71266765 0.34480166 -348.14985 0 1350600 -348.14985 -348.14985 -0.12236657 0.0477364 -0.41296623 -0.0018698919 -348.14985 0 1350700 -348.14985 -348.14985 -0.032865285 -0.021395533 -0.021904537 -0.055295786 -348.14985 0 1350800 -348.14985 -348.14985 0.003864893 0.0063248696 0.0032193923 0.0020504171 -348.14985 0 1350900 -348.14985 -348.14985 1.4707684e-05 0.00036460872 -0.00023867515 -8.1810523e-05 -348.14985 0 1351000 -348.14985 -348.14985 -2.8959104e-06 -0.00023796084 0.00026152298 -3.2249871e-05 -348.14985 0 1351065 -348.14985 -348.14985 -1.7757426e-08 -1.0455289e-08 -4.3039983e-09 -3.8512991e-08 -348.14985 0 Loop time of 26.4928 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.148432046 -348.149854535 -348.149854535 Force two-norm initial, final = 0.900658 7.05808e-11 Force max component initial, final = 0.564125 4.71231e-11 Final line search alpha, max atom move = 1 4.71231e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 91.11 Neigh | 0.61345 | 0.61345 | 0.61345 | 0.0 | 2.32 Comm | 0.4844 | 0.4844 | 0.4844 | 0.0 | 1.83 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.01 Other | | 1.255 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1351065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351065 -348.06969 -348.06969 132.55311 -462.44847 311.72817 548.37962 -348.06969 0 1351100 -348.07155 -348.07155 10.227966 11.442483 14.438994 4.8024207 -348.07155 0 1351200 -348.07166 -348.07166 -1.6095959 0.27616109 -1.828756 -3.2761927 -348.07166 0 1351300 -348.07166 -348.07166 1.1159669 1.9221995 0.41944736 1.0062539 -348.07166 0 1351400 -348.07166 -348.07166 -1.0665564 -0.41405301 -0.69677651 -2.0888396 -348.07166 0 1351500 -348.07166 -348.07166 -0.033041212 -0.13364485 -0.087401454 0.12192267 -348.07166 0 1351600 -348.07166 -348.07166 -0.01596271 -0.0071620185 -0.017040978 -0.023685133 -348.07166 0 1351700 -348.07166 -348.07166 0.012495052 0.013954359 0.015672566 0.0078582304 -348.07166 0 1351800 -348.07166 -348.07166 0.0042674202 -0.00046449432 0.0050531417 0.008213613 -348.07166 0 1351854 -348.07166 -348.07166 -1.3062413e-05 5.6407425e-05 0.00016681274 -0.00026240741 -348.07166 0 Loop time of 26.4777 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 = -348.069688055 -348.071663154 -348.071663154 Force two-norm initial, final = 0.977346 7.07209e-07 Force max component initial, final = 0.671117 3.21104e-07 Final line search alpha, max atom move = 1 3.21104e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.038 | 24.038 | 24.038 | 0.0 | 90.79 Neigh | 0.96114 | 0.96114 | 0.96114 | 0.0 | 3.63 Comm | 0.43104 | 0.43104 | 0.43104 | 0.0 | 1.63 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.07 Other | | 1.029 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1351854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351854 -347.98804 -347.98804 137.89317 -437.92055 278.11922 573.48085 -347.98804 0 1351900 -347.99005 -347.99005 -16.959441 -68.408138 12.914444 4.6153704 -347.99005 0 1352000 -347.99014 -347.99014 -0.43202513 0.62749201 0.731626 -2.6551934 -347.99014 0 1352100 -347.99014 -347.99014 1.9491784 1.5120006 1.7641618 2.5713727 -347.99014 0 1352200 -347.99014 -347.99014 0.7011049 0.72012365 0.6343623 0.74882874 -347.99014 0 1352300 -347.99014 -347.99014 0.0020436983 -0.024365066 -0.015152339 0.045648499 -347.99014 0 1352400 -347.99014 -347.99014 -0.0058340666 -0.0084238383 0.0014089352 -0.010487297 -347.99014 0 1352500 -347.99014 -347.99014 0.00011870044 -0.0003604448 0.00029375086 0.00042279526 -347.99014 0 1352600 -347.99014 -347.99014 -7.3120402e-07 -4.2193756e-07 -1.017735e-06 -7.5393953e-07 -347.99014 0 1352652 -347.99014 -347.99014 -1.9159369e-08 -4.5364489e-08 -3.8490525e-08 2.6376908e-08 -347.99014 0 Loop time of 26.7909 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.988044269 -347.990140561 -347.990140561 Force two-norm initial, final = 0.968644 8.26626e-11 Force max component initial, final = 0.701933 5.55497e-11 Final line search alpha, max atom move = 1 5.55497e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.417 | 24.417 | 24.417 | 0.0 | 91.14 Neigh | 0.92849 | 0.92849 | 0.92849 | 0.0 | 3.47 Comm | 0.27275 | 0.27275 | 0.27275 | 0.0 | 1.02 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.01 Other | | 1.17 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 99 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 : 1352652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352652 -347.91181 -347.91181 131.46987 -383.50774 235.59678 542.32056 -347.91181 0 1352700 -347.91356 -347.91356 -11.095228 -17.29557 -17.134855 1.1447413 -347.91356 0 1352800 -347.91364 -347.91364 2.9103955 5.0045473 7.3009189 -3.5742796 -347.91364 0 1352900 -347.91364 -347.91364 -0.81338561 -2.2694269 -0.7080159 0.53728598 -347.91364 0 1353000 -347.91364 -347.91364 -0.18148877 -0.20675426 -0.054067506 -0.28364454 -347.91364 0 1353100 -347.91364 -347.91364 0.062495946 -0.047996861 0.28279583 -0.047311135 -347.91364 0 1353200 -347.91364 -347.91364 0.003079124 -0.033581833 0.050066116 -0.0072469114 -347.91364 0 1353300 -347.91364 -347.91364 0.0018161803 -0.0063827736 0.0044631448 0.0073681699 -347.91364 0 1353400 -347.91364 -347.91364 0.0015471573 0.001582531 0.0017604217 0.0012985191 -347.91364 0 1353500 -347.91364 -347.91364 -3.8682986e-05 -4.071683e-05 -3.7078776e-05 -3.8253352e-05 -347.91364 0 1353600 -347.91364 -347.91364 5.9337584e-08 8.9411204e-09 1.1840146e-07 5.0670174e-08 -347.91364 0 1353647 -347.91364 -347.91364 -5.8530976e-09 -5.0664501e-09 2.08434e-08 -3.3336243e-08 -347.91364 0 Loop time of 32.589 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.911813645 -347.913640335 -347.913640335 Force two-norm initial, final = 0.884141 5.09759e-11 Force max component initial, final = 0.663891 4.08053e-11 Final line search alpha, max atom move = 1 4.08053e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.004 | 30.004 | 30.004 | 0.0 | 92.07 Neigh | 0.60306 | 0.60306 | 0.60306 | 0.0 | 1.85 Comm | 0.56575 | 0.56575 | 0.56575 | 0.0 | 1.74 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 1.414 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1353647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353647 -347.84723 -347.84723 112.96153 -312.12084 187.22466 463.78076 -347.84723 0 1353700 -347.84848 -347.84848 -0.93228759 -8.1202249 -6.2891544 11.612517 -347.84848 0 1353800 -347.84855 -347.84855 0.25668361 -0.20636221 -0.63732976 1.6137428 -347.84855 0 1353900 -347.84855 -347.84855 -0.77409026 0.19046229 -1.2970799 -1.2156532 -347.84855 0 1354000 -347.84855 -347.84855 -0.038887117 0.098183152 -0.023182355 -0.19166215 -347.84855 0 1354100 -347.84855 -347.84855 0.00018888265 0.00037931882 0.0046994103 -0.0045120812 -347.84855 0 1354200 -347.84855 -347.84855 0.0049695061 0.0046467588 0.0051050575 0.005156702 -347.84855 0 1354262 -347.84855 -347.84855 5.8770272e-05 0.00010587518 8.4175049e-05 -1.3739416e-05 -347.84855 0 Loop time of 21.1075 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.847233392 -347.848549041 -347.848549041 Force two-norm initial, final = 0.74029 2.77255e-07 Force max component initial, final = 0.567826 1.29667e-07 Final line search alpha, max atom move = 1 1.29667e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 88.16 Neigh | 1.0516 | 1.0516 | 1.0516 | 0.0 | 4.98 Comm | 0.51569 | 0.51569 | 0.51569 | 0.0 | 2.44 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.9299 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1354262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354262 -347.79871 -347.79871 86.71021 -227.81836 135.30224 352.64675 -347.79871 0 1354300 -347.79941 -347.79941 10.508785 14.742532 -9.7656466 26.549469 -347.79941 0 1354400 -347.79946 -347.79946 -2.5576976 -4.4515366 0.14729652 -3.3688528 -347.79946 0 1354500 -347.79947 -347.79947 0.28548879 -1.1837218 0.42259249 1.6175956 -347.79947 0 1354600 -347.79947 -347.79947 0.23043307 1.101517 0.35438269 -0.76460042 -347.79947 0 1354700 -347.79947 -347.79947 -0.11195357 0.055469815 -0.18952528 -0.20180525 -347.79947 0 1354800 -347.79947 -347.79947 0.099989977 0.043859812 0.22448993 0.03162019 -347.79947 0 1354900 -347.79947 -347.79947 0.11946969 -0.0450128 -0.0085131367 0.411935 -347.79947 0 1355000 -347.79947 -347.79947 0.00064470886 0.00082834755 -0.0048861452 0.0059919242 -347.79947 0 1355012 -347.79947 -347.79947 -0.0036404503 0.022098309 -0.0042815159 -0.028738144 -347.79947 0 Loop time of 25.0893 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.798713009 -347.79946669 -347.79946669 Force two-norm initial, final = 0.554185 4.51327e-05 Force max component initial, final = 0.431814 3.51872e-05 Final line search alpha, max atom move = 1 3.51872e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.535 | 22.535 | 22.535 | 0.0 | 89.82 Neigh | 0.82816 | 0.82816 | 0.82816 | 0.0 | 3.30 Comm | 0.52457 | 0.52457 | 0.52457 | 0.0 | 2.09 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.01 Other | | 1.2 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1355012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355012 -347.76913 -347.76913 51.715901 -136.94631 79.390918 212.7031 -347.76913 0 1355100 -347.76941 -347.76941 -1.4769794 8.0746719 -1.5854421 -10.920168 -347.76941 0 1355200 -347.76941 -347.76941 -0.32260073 0.21469344 -0.23139368 -0.95110195 -347.76941 0 1355300 -347.76941 -347.76941 -0.14811897 0.45045891 -0.21171882 -0.68309699 -347.76941 0 1355400 -347.76941 -347.76941 -0.28619246 -0.39235706 -0.38203486 -0.084185462 -347.76941 0 1355440 -347.76941 -347.76941 -0.018971222 -0.044396587 -0.040460499 0.027943419 -347.76941 0 Loop time of 14.1823 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.769127674 -347.769412755 -347.769412755 Force two-norm initial, final = 0.333597 9.75024e-05 Force max component initial, final = 0.260475 5.43752e-05 Final line search alpha, max atom move = 1 5.43752e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.037 | 13.037 | 13.037 | 0.0 | 91.93 Neigh | 0.31313 | 0.31313 | 0.31313 | 0.0 | 2.21 Comm | 0.15334 | 0.15334 | 0.15334 | 0.0 | 1.08 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.6776 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1355440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355440 -347.76003 -347.76003 17.209729 -41.8926 24.450886 69.070902 -347.76003 0 1355500 -347.76007 -347.76007 3.7874595 7.0658553 -0.47373339 4.7702567 -347.76007 0 1355600 -347.76007 -347.76007 -0.040804043 0.10121943 -0.078073214 -0.14555834 -347.76007 0 1355700 -347.76007 -347.76007 -0.12105331 -0.16057816 -0.2917463 0.089164539 -347.76007 0 1355785 -347.76007 -347.76007 -0.01813408 -0.011228224 -0.0085605527 -0.034613463 -347.76007 0 Loop time of 11.2635 on 1 procs for 345 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.760033533 -347.760071929 -347.760071929 Force two-norm initial, final = 0.107044 4.77195e-05 Force max component initial, final = 0.0845889 4.23896e-05 Final line search alpha, max atom move = 1 4.23896e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 94.00 Neigh | 0.14055 | 0.14055 | 0.14055 | 0.0 | 1.25 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 1.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.01 Other | | 0.3816 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1355785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355785 -347.77193 -347.77193 -22.076493 52.105792 -31.475721 -86.859549 -347.77193 0 1355800 -347.77197 -347.77197 -1.7155749 -2.0691719 6.1775512 -9.2551039 -347.77197 0 1355900 -347.77198 -347.77198 -0.30231592 -0.50682671 -0.5697373 0.16961624 -347.77198 0 1356000 -347.77198 -347.77198 0.23413484 0.55150914 -0.084388771 0.23528415 -347.77198 0 1356100 -347.77198 -347.77198 0.083795907 -0.27653108 -0.077722485 0.60564128 -347.77198 0 1356200 -347.77198 -347.77198 0.029524511 0.0038356671 0.050089022 0.034648845 -347.77198 0 1356300 -347.77198 -347.77198 0.0056695727 -0.010881372 0.010535275 0.017354815 -347.77198 0 1356400 -347.77198 -347.77198 -0.033985426 -0.069999027 -0.0017825159 -0.030174736 -347.77198 0 1356500 -347.77198 -347.77198 -0.00036647538 0.0024407801 -0.0018069855 -0.0017332208 -347.77198 0 1356546 -347.77198 -347.77198 -0.0014871141 -0.0019487166 -0.0013380813 -0.0011745445 -347.77198 0 Loop time of 24.8738 on 1 procs for 761 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.771926086 -347.771979765 -347.771979765 Force two-norm initial, final = 0.133933 4.49834e-06 Force max component initial, final = 0.106376 2.38645e-06 Final line search alpha, max atom move = 1 2.38645e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.177 | 23.177 | 23.177 | 0.0 | 93.18 Neigh | 0.27648 | 0.27648 | 0.27648 | 0.0 | 1.11 Comm | 0.33931 | 0.33931 | 0.33931 | 0.0 | 1.36 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0016444 | 0.0016444 | 0.0016444 | 0.0 | 0.01 Other | | 1.079 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1356546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356546 -347.80416 -347.80416 -54.568416 145.8312 -83.503489 -226.03296 -347.80416 0 1356600 -347.80446 -347.80446 2.5253681 -17.53492 1.364821 23.746203 -347.80446 0 1356700 -347.80448 -347.80448 1.6771763 3.4109229 5.4160443 -3.7954382 -347.80448 0 1356800 -347.80448 -347.80448 0.18055682 -0.43742023 0.34762187 0.63146883 -347.80448 0 1356900 -347.80448 -347.80448 -0.00085068271 0.0004297634 0.0025597595 -0.005541571 -347.80448 0 1357000 -347.80448 -347.80448 -0.0014934636 -0.0072132099 -0.00417472 0.0069075389 -347.80448 0 1357041 -347.80448 -347.80448 -0.0026197847 -0.0053620901 -0.0036623068 0.0011650427 -347.80448 0 Loop time of 16.805 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.80415516 -347.804478887 -347.804478887 Force two-norm initial, final = 0.354187 9.02137e-06 Force max component initial, final = 0.276814 6.56579e-06 Final line search alpha, max atom move = 1 6.56579e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.091 | 15.091 | 15.091 | 0.0 | 89.80 Neigh | 0.90266 | 0.90266 | 0.90266 | 0.0 | 5.37 Comm | 0.18436 | 0.18436 | 0.18436 | 0.0 | 1.10 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.01 Other | | 0.6253 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 1357041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357041 -347.85494 -347.85494 -87.195412 231.92543 -135.82186 -357.68981 -347.85494 0 1357100 -347.85571 -347.85571 5.3539144 2.3212326 21.076765 -7.336254 -347.85571 0 1357200 -347.85574 -347.85574 -0.98075576 -0.07763352 -3.958281 1.0936472 -347.85574 0 1357300 -347.85574 -347.85574 -0.21601834 -0.19514904 0.81178696 -1.2646929 -347.85574 0 1357400 -347.85574 -347.85574 0.21011712 0.30590262 0.32829784 -0.0038490998 -347.85574 0 1357500 -347.85574 -347.85574 -0.10775967 -0.041430645 -0.053624684 -0.22822369 -347.85574 0 1357583 -347.85574 -347.85574 0.0016370917 -0.0019097481 -0.018572554 0.025393577 -347.85574 0 Loop time of 19.2374 on 1 procs for 542 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 = -347.854939366 -347.855738367 -347.855738367 Force two-norm initial, final = 0.562002 4.5557e-05 Force max component initial, final = 0.438021 3.10988e-05 Final line search alpha, max atom move = 1 3.10988e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.275 | 17.275 | 17.275 | 0.0 | 89.80 Neigh | 0.66472 | 0.66472 | 0.66472 | 0.0 | 3.46 Comm | 0.40206 | 0.40206 | 0.40206 | 0.0 | 2.09 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.894 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 1357583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357583 -347.92122 -347.92122 -111.62059 309.07667 -184.89465 -459.04379 -347.92122 0 1357600 -347.92236 -347.92236 -0.29039779 -14.288734 -5.4187465 18.836287 -347.92236 0 1357700 -347.92256 -347.92256 8.2418008 4.0413398 1.57537 19.108693 -347.92256 0 1357800 -347.92257 -347.92257 -0.20023559 0.65368165 1.2880268 -2.5424152 -347.92257 0 1357900 -347.92257 -347.92257 0.17212704 0.98834687 -1.0066495 0.53468376 -347.92257 0 1358000 -347.92257 -347.92257 0.01240621 -0.038286285 -0.0089565903 0.084461504 -347.92257 0 1358100 -347.92257 -347.92257 0.020968816 0.022592651 0.011149765 0.029164033 -347.92257 0 1358172 -347.92257 -347.92257 0.0034612038 -0.0054433673 0.0059538202 0.0098731584 -347.92257 0 Loop time of 21.0711 on 1 procs for 589 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 = -347.921224838 -347.92256763 -347.92256763 Force two-norm initial, final = 0.732549 1.59947e-05 Force max component initial, final = 0.562089 1.20904e-05 Final line search alpha, max atom move = 1 1.20904e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.746 | 18.746 | 18.746 | 0.0 | 88.97 Neigh | 0.93619 | 0.93619 | 0.93619 | 0.0 | 4.44 Comm | 0.48079 | 0.48079 | 0.48079 | 0.0 | 2.28 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.017625 | 0.017625 | 0.017625 | 0.0 | 0.08 Other | | 0.89 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52183 ave 52183 max 52183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52183 Ave neighs/atom = 449.853 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 : 1358172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358172 -347.99837 -347.99837 -126.97865 375.36668 -229.15003 -527.1526 -347.99837 0 1358200 -348.00001 -348.00001 -8.566246 28.954472 -7.8437112 -46.809499 -348.00001 0 1358300 -348.00019 -348.00019 2.1004651 10.861415 -7.090366 2.5303466 -348.00019 0 1358400 -348.00019 -348.00019 0.56541563 1.4426103 0.83292058 -0.57928393 -348.00019 0 1358500 -348.00019 -348.00019 -0.40649179 -0.62393051 -0.50178057 -0.093764296 -348.00019 0 1358600 -348.00019 -348.00019 -0.10753954 -0.3839122 0.40681848 -0.3455249 -348.00019 0 1358700 -348.00019 -348.00019 -0.017212303 0.0005852873 -0.036339508 -0.015882688 -348.00019 0 1358800 -348.00019 -348.00019 0.0059535877 0.008714008 0.0062428398 0.0029039152 -348.00019 0 1358900 -348.00019 -348.00019 0.0012188681 0.0016329767 -0.00018370494 0.0022073324 -348.00019 0 1359000 -348.00019 -348.00019 -0.0010290405 -0.0013532588 -0.0017100776 -2.3785177e-05 -348.00019 0 1359100 -348.00019 -348.00019 4.7975997e-07 -1.3347628e-07 1.0206118e-06 5.5214442e-07 -348.00019 0 1359184 -348.00019 -348.00019 -5.4192925e-08 -2.8360076e-08 -5.7385547e-08 -7.6833151e-08 -348.00019 0 Loop time of 35.3368 on 1 procs for 1012 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 = -347.998374896 -348.000188594 -348.000188594 Force two-norm initial, final = 0.861045 1.23381e-10 Force max component initial, final = 0.645405 9.40777e-11 Final line search alpha, max atom move = 1 9.40777e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.406 | 32.406 | 32.406 | 0.0 | 91.71 Neigh | 0.88548 | 0.88548 | 0.88548 | 0.0 | 2.51 Comm | 0.51035 | 0.51035 | 0.51035 | 0.0 | 1.44 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.02271 | 0.02271 | 0.02271 | 0.0 | 0.06 Other | | 1.512 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 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 : 1359184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359184 -348.07992 -348.07992 -132.2995 422.33562 -268.4815 -550.75262 -348.07992 0 1359200 -348.08168 -348.08168 60.916334 75.297978 -31.180254 138.63128 -348.08168 0 1359300 -348.08195 -348.08195 -0.82869126 1.4364621 -2.981273 -0.94126292 -348.08195 0 1359400 -348.08195 -348.08195 1.4654907 1.2306776 1.7509554 1.414839 -348.08195 0 1359500 -348.08195 -348.08195 -0.0074569306 -0.073874076 0.31758131 -0.26607802 -348.08195 0 1359600 -348.08195 -348.08195 0.033950061 0.039575244 0.0083233377 0.053951601 -348.08195 0 1359700 -348.08195 -348.08195 -0.0030566814 -0.0029109577 -0.016377246 0.010118159 -348.08195 0 1359800 -348.08195 -348.08195 0.00023028391 0.00018725283 0.00023353764 0.00027006125 -348.08195 0 1359821 -348.08195 -348.08195 8.1848613e-06 -0.00013000057 -5.8421604e-05 0.00021297676 -348.08195 0 Loop time of 22.3879 on 1 procs for 637 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 = -348.079916439 -348.081950461 -348.081950461 Force two-norm initial, final = 0.931887 3.26612e-07 Force max component initial, final = 0.674202 2.60743e-07 Final line search alpha, max atom move = 1 2.60743e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.399 | 20.399 | 20.399 | 0.0 | 91.11 Neigh | 0.57293 | 0.57293 | 0.57293 | 0.0 | 2.56 Comm | 0.38799 | 0.38799 | 0.38799 | 0.0 | 1.73 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 1.026 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1359821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359821 -348.15741 -348.15741 -125.36979 443.81239 -300.43642 -519.48533 -348.15741 0 1359900 -348.15926 -348.15926 2.0486725 -0.20857142 1.9113647 4.4432243 -348.15926 0 1360000 -348.15928 -348.15928 0.18680898 2.2534526 0.32533236 -2.018358 -348.15928 0 1360100 -348.15928 -348.15928 -0.38420924 -1.3722421 0.26089801 -0.04128364 -348.15928 0 1360200 -348.15928 -348.15928 0.075932867 0.033074428 0.12199021 0.072733964 -348.15928 0 1360300 -348.15928 -348.15928 0.020443675 0.029584066 0.015581402 0.016165557 -348.15928 0 1360400 -348.15928 -348.15928 -0.013763485 -0.020888519 -0.017312313 -0.0030896218 -348.15928 0 1360445 -348.15928 -348.15928 -0.0081624045 -0.0021939122 -0.018118604 -0.0041746968 -348.15928 0 Loop time of 21.9885 on 1 procs for 624 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 = -348.15741306 -348.159282234 -348.159282234 Force two-norm initial, final = 0.932308 2.51018e-05 Force max component initial, final = 0.635834 2.21784e-05 Final line search alpha, max atom move = 1 2.21784e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.914 | 19.914 | 19.914 | 0.0 | 90.57 Neigh | 0.79861 | 0.79861 | 0.79861 | 0.0 | 3.63 Comm | 0.36047 | 0.36047 | 0.36047 | 0.0 | 1.64 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.021763 | 0.021763 | 0.021763 | 0.0 | 0.10 Other | | 0.8931 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360445 -348.22078 -348.22078 -100.58717 438.9356 -319.91399 -420.78314 -348.22078 0 1360500 -348.22205 -348.22205 -9.2572622 -42.013341 15.572862 -1.3313079 -348.22205 0 1360600 -348.22208 -348.22208 -0.02401302 -0.51956545 0.40417688 0.043349512 -348.22208 0 1360700 -348.22209 -348.22209 0.24200515 0.32277124 0.48507821 -0.081833993 -348.22209 0 1360800 -348.22209 -348.22209 0.048306845 0.077437028 0.019890236 0.047593272 -348.22209 0 1360858 -348.22209 -348.22209 0.021761357 0.076478005 -0.012790429 0.0015964944 -348.22209 0 Loop time of 14.7027 on 1 procs for 413 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 = -348.220779937 -348.222085351 -348.222085351 Force two-norm initial, final = 0.854522 9.79012e-05 Force max component initial, final = 0.537171 9.35529e-05 Final line search alpha, max atom move = 1 9.35529e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.269 | 13.269 | 13.269 | 0.0 | 90.25 Neigh | 0.62968 | 0.62968 | 0.62968 | 0.0 | 4.28 Comm | 0.2501 | 0.2501 | 0.2501 | 0.0 | 1.70 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.01 Other | | 0.5525 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1360858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360858 -348.25912 -348.25912 -59.515595 401.84233 -326.36879 -254.02032 -348.25912 0 1360900 -348.25966 -348.25966 -3.2876718 7.3764522 -1.7734426 -15.466025 -348.25966 0 1361000 -348.25969 -348.25969 2.5742078 0.59831476 1.0333794 6.0909292 -348.25969 0 1361100 -348.25969 -348.25969 0.11747523 2.9342933 0.80584933 -3.387717 -348.25969 0 1361200 -348.2597 -348.2597 -1.4286966 -1.7836543 -1.4908002 -1.0116354 -348.2597 0 1361300 -348.2597 -348.2597 0.071588005 -0.012954001 0.16080299 0.066915025 -348.2597 0 1361400 -348.2597 -348.2597 -0.007666551 -0.026748773 0.03690093 -0.03315181 -348.2597 0 1361500 -348.2597 -348.2597 0.0023278659 -0.0012907092 0.0041829817 0.0040913253 -348.2597 0 1361600 -348.2597 -348.2597 -1.717686e-05 3.0023915e-05 -5.0101671e-05 -3.1452824e-05 -348.2597 0 1361700 -348.2597 -348.2597 1.3552675e-08 2.8906359e-08 1.6266731e-08 -4.5150645e-09 -348.2597 0 1361739 -348.2597 -348.2597 -7.1033622e-10 1.328966e-08 -2.3951478e-08 8.5308095e-09 -348.2597 0 Loop time of 31.6072 on 1 procs for 881 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 = -348.259120667 -348.259695504 -348.259695504 Force two-norm initial, final = 0.711894 6.85673e-11 Force max component initial, final = 0.491723 2.93142e-11 Final line search alpha, max atom move = 1 2.93142e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.977 | 27.977 | 27.977 | 0.0 | 88.51 Neigh | 1.5168 | 1.5168 | 1.5168 | 0.0 | 4.80 Comm | 0.58783 | 0.58783 | 0.58783 | 0.0 | 1.86 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020514 | 0.0020514 | 0.0020514 | 0.0 | 0.01 Other | | 1.523 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1361739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361739 -348.26254 -348.26254 -4.2236651 329.67183 -316.38265 -25.960175 -348.26254 0 1361800 -348.26267 -348.26267 -1.3023324 -3.6662902 -3.9182878 3.6775809 -348.26267 0 1361900 -348.26268 -348.26268 0.99445459 -0.092375764 3.9313662 -0.85562671 -348.26268 0 1362000 -348.26268 -348.26268 -0.33074919 -3.0329422 -0.090489422 2.1311841 -348.26268 0 1362100 -348.26268 -348.26268 -0.41768511 -0.43233035 0.14399588 -0.96472086 -348.26268 0 1362200 -348.26268 -348.26268 0.20203918 -0.12469801 0.51535156 0.21546399 -348.26268 0 1362300 -348.26268 -348.26268 -0.20731078 -0.16855414 -0.18348377 -0.26989444 -348.26268 0 1362400 -348.26268 -348.26268 0.084329535 0.070278137 0.11716666 0.065543809 -348.26268 0 1362500 -348.26268 -348.26268 -0.00047004696 -0.0010489191 0.002630891 -0.0029921128 -348.26268 0 1362600 -348.26268 -348.26268 -3.1128937e-06 -1.9738199e-05 0.00019480175 -0.00018440223 -348.26268 0 1362700 -348.26268 -348.26268 3.4085028e-08 -5.1867899e-08 1.1788663e-07 3.6236351e-08 -348.26268 0 1362776 -348.26268 -348.26268 2.6981608e-09 1.8759888e-09 2.3370168e-09 3.881477e-09 -348.26268 0 Loop time of 35.3831 on 1 procs for 1037 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 = -348.262542773 -348.262677904 -348.262677904 Force two-norm initial, final = 0.560696 1.0133e-11 Force max component initial, final = 0.403385 4.74941e-12 Final line search alpha, max atom move = 1 4.74941e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.021 | 33.021 | 33.021 | 0.0 | 93.33 Neigh | 0.17827 | 0.17827 | 0.17827 | 0.0 | 0.50 Comm | 0.48141 | 0.48141 | 0.48141 | 0.0 | 1.36 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0030053 | 0.0030053 | 0.0030053 | 0.0 | 0.01 Other | | 1.698 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362776 -348.2246 -348.2246 63.558881 228.42267 -291.35959 253.61356 -348.2246 0 1362800 -348.22505 -348.22505 0.64288475 0.68142755 -16.443546 17.690772 -348.22505 0 1362900 -348.2251 -348.2251 0.41454392 0.23186216 0.97375849 0.038011109 -348.2251 0 1363000 -348.2251 -348.2251 -0.38576093 2.4809688 -1.2024911 -2.4357605 -348.2251 0 1363100 -348.2251 -348.2251 -0.36113578 -0.13285522 -0.51581005 -0.43474206 -348.2251 0 1363200 -348.2251 -348.2251 0.10592968 0.67547851 -0.20272218 -0.15496728 -348.2251 0 1363300 -348.2251 -348.2251 0.040088074 0.046858304 0.10534098 -0.031935058 -348.2251 0 1363400 -348.2251 -348.2251 -0.0020831406 -0.0021017403 -0.0016487419 -0.0024989397 -348.2251 0 1363500 -348.2251 -348.2251 3.6000343e-05 8.5730418e-05 6.0744756e-05 -3.8474144e-05 -348.2251 0 1363600 -348.2251 -348.2251 2.2772818e-06 3.871923e-07 4.8929797e-06 1.5516734e-06 -348.2251 0 1363700 -348.2251 -348.2251 5.5827762e-09 3.3156655e-09 1.8429195e-08 -4.9965318e-09 -348.2251 0 1363731 -348.2251 -348.2251 -1.0446854e-11 -6.1952774e-10 2.4597089e-09 -1.8715217e-09 -348.2251 0 Loop time of 32.922 on 1 procs for 955 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 = -348.224596445 -348.225100206 -348.225100206 Force two-norm initial, final = 0.557506 6.69956e-12 Force max component initial, final = 0.356505 3.01048e-12 Final line search alpha, max atom move = 1 3.01048e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.31 | 30.31 | 30.31 | 0.0 | 92.07 Neigh | 0.41628 | 0.41628 | 0.41628 | 0.0 | 1.26 Comm | 0.41818 | 0.41818 | 0.41818 | 0.0 | 1.27 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.042943 | 0.042943 | 0.042943 | 0.0 | 0.13 Other | | 1.734 | | | 5.27 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: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363731 -348.14421 -348.14421 133.94162 109.19486 -253.46532 546.09532 -348.14421 0 1363800 -348.14609 -348.14609 3.2106283 0.4346367 2.1792514 7.0179968 -348.14609 0 1363900 -348.14613 -348.14613 -1.4684166 -2.5348301 0.35561703 -2.2260366 -348.14613 0 1364000 -348.14613 -348.14613 -0.55740158 0.47541975 -1.3171912 -0.8304333 -348.14613 0 1364100 -348.14614 -348.14614 -0.05795708 -0.11938347 -0.13151682 0.077029045 -348.14614 0 1364200 -348.14614 -348.14614 0.13918007 0.15137082 0.17392272 0.09224665 -348.14614 0 1364300 -348.14614 -348.14614 0.029444789 -0.006979076 -0.0084118314 0.10372527 -348.14614 0 1364400 -348.14614 -348.14614 0.033015122 0.0031405661 -0.007660527 0.10356533 -348.14614 0 1364500 -348.14614 -348.14614 -0.030324182 -0.03423794 -0.048924334 -0.0078102716 -348.14614 0 1364600 -348.14614 -348.14614 0.012839634 -0.0034427236 -0.0087723925 0.050734017 -348.14614 0 1364700 -348.14614 -348.14614 0.008819814 0.0070754254 0.019760992 -0.00037697545 -348.14614 0 1364742 -348.14614 -348.14614 0.0046074041 0.0083552662 0.0068928993 -0.0014259532 -348.14614 0 Loop time of 34.2103 on 1 procs for 1011 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 = -348.144211393 -348.146135317 -348.146135317 Force two-norm initial, final = 0.774853 1.38188e-05 Force max component initial, final = 0.668241 1.02251e-05 Final line search alpha, max atom move = 1 1.02251e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.514 | 31.514 | 31.514 | 0.0 | 92.12 Neigh | 0.71708 | 0.71708 | 0.71708 | 0.0 | 2.10 Comm | 0.42093 | 0.42093 | 0.42093 | 0.0 | 1.23 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.018671 | 0.018671 | 0.018671 | 0.0 | 0.05 Other | | 1.539 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1364742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364742 -348.02634 -348.02634 197.0818 -17.994367 -208.18726 817.42703 -348.02634 0 1364800 -348.03035 -348.03035 3.316625 8.9864155 -27.812211 28.775671 -348.03035 0 1364900 -348.03045 -348.03045 -0.7395017 2.0832077 0.59910192 -4.9008147 -348.03045 0 1365000 -348.03045 -348.03045 1.5542488 2.343232 1.5013215 0.81819281 -348.03045 0 1365100 -348.03045 -348.03045 0.071392547 0.3847801 0.092214076 -0.26281653 -348.03045 0 1365200 -348.03045 -348.03045 -0.24834804 -0.45171265 -0.052235633 -0.24109585 -348.03045 0 1365300 -348.03045 -348.03045 -0.079563247 0.054858701 -0.075918869 -0.21762957 -348.03045 0 1365400 -348.03045 -348.03045 0.10508451 -0.054264949 0.066152093 0.30336638 -348.03045 0 1365500 -348.03045 -348.03045 0.048715353 -0.18610269 0.10272468 0.22952407 -348.03045 0 1365600 -348.03045 -348.03045 0.031133247 0.048737051 0.045159735 -0.00049704564 -348.03045 0 1365636 -348.03045 -348.03045 0.024021695 0.038937965 0.032016157 0.0011109634 -348.03045 0 Loop time of 29.5394 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.026343026 -348.030448223 -348.030448223 Force two-norm initial, final = 1.07397 6.27763e-05 Force max component initial, final = 1.0004 4.7667e-05 Final line search alpha, max atom move = 1 4.7667e-05 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.133 | 27.133 | 27.133 | 0.0 | 91.85 Neigh | 0.54746 | 0.54746 | 0.54746 | 0.0 | 1.85 Comm | 0.50664 | 0.50664 | 0.50664 | 0.0 | 1.72 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0020134 | 0.0020134 | 0.0020134 | 0.0 | 0.01 Other | | 1.35 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 1365636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365636 -347.88051 -347.88051 247.51555 -133.25032 -162.07082 1037.8678 -347.88051 0 1365700 -347.88666 -347.88666 12.747102 0.032222187 21.492164 16.71692 -347.88666 0 1365800 -347.88688 -347.88688 -0.82062397 -1.0489608 -2.7943436 1.3814324 -347.88688 0 1365900 -347.88689 -347.88689 -0.3235582 -0.53414817 -1.1631642 0.72663778 -347.88689 0 1366000 -347.88689 -347.88689 -0.44594613 0.40899429 -1.3114326 -0.43540007 -347.88689 0 1366100 -347.88689 -347.88689 0.84024154 2.2422059 -0.52099432 0.79951299 -347.88689 0 1366200 -347.88689 -347.88689 -0.12667362 -0.48681518 0.38247308 -0.27567876 -347.88689 0 1366300 -347.88689 -347.88689 0.066316622 0.15771643 0.10631695 -0.065083508 -347.88689 0 1366382 -347.88689 -347.88689 0.0384982 0.0082313199 0.0072639047 0.099999377 -347.88689 0 Loop time of 25.3628 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.880511599 -347.886886126 -347.886886126 Force two-norm initial, final = 1.34827 0.000124854 Force max component initial, final = 1.27044 0.000122384 Final line search alpha, max atom move = 1 0.000122384 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.897 | 22.897 | 22.897 | 0.0 | 90.28 Neigh | 1.2161 | 1.2161 | 1.2161 | 0.0 | 4.79 Comm | 0.34395 | 0.34395 | 0.34395 | 0.0 | 1.36 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 0.9039 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 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 : 1366382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366382 -347.71821 -347.71821 279.36936 -227.48394 -119.47924 1185.0712 -347.71821 0 1366400 -347.72513 -347.72513 23.32805 -4.140438 45.204452 28.920136 -347.72513 0 1366500 -347.72623 -347.72623 -1.3220636 0.011983687 -1.278281 -2.6998936 -347.72623 0 1366600 -347.72625 -347.72625 -1.5586313 -1.7485682 -2.8142693 -0.11305637 -347.72625 0 1366700 -347.72625 -347.72625 -0.51880924 -0.7693215 -0.64062389 -0.14648232 -347.72625 0 1366800 -347.72625 -347.72625 0.12750402 0.35293599 0.14872296 -0.11914691 -347.72625 0 1366900 -347.72625 -347.72625 -0.30079228 -0.33277239 -0.23754113 -0.33206331 -347.72625 0 1367000 -347.72625 -347.72625 -0.019509749 0.023595652 0.04342556 -0.12555046 -347.72625 0 1367100 -347.72625 -347.72625 0.11992243 0.11661201 0.1686793 0.074475975 -347.72625 0 1367200 -347.72625 -347.72625 0.0032144905 0.0012357753 0.0029591482 0.0054485482 -347.72625 0 1367300 -347.72625 -347.72625 0.001891587 0.0024102906 0.00014387774 0.0031205927 -347.72625 0 1367322 -347.72625 -347.72625 0.00033606211 0.0016806626 -0.00052517649 -0.00014729981 -347.72625 0 Loop time of 31.4904 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.718206429 -347.726252198 -347.726252198 Force two-norm initial, final = 1.54305 2.28248e-06 Force max component initial, final = 1.45101 2.05887e-06 Final line search alpha, max atom move = 1 2.05887e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.539 | 28.539 | 28.539 | 0.0 | 90.63 Neigh | 0.90181 | 0.90181 | 0.90181 | 0.0 | 2.86 Comm | 0.51369 | 0.51369 | 0.51369 | 0.0 | 1.63 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.022547 | 0.022547 | 0.022547 | 0.0 | 0.07 Other | | 1.513 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 1367322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367322 -347.55048 -347.55048 295.74593 -292.06763 -82.451783 1261.7572 -347.55048 0 1367400 -347.55915 -347.55915 -45.960459 15.177677 -100.93117 -52.127882 -347.55915 0 1367500 -347.55928 -347.55928 0.36216802 -1.8554892 -0.54617376 3.4881671 -347.55928 0 1367600 -347.55928 -347.55928 2.550492 3.2545252 2.9346361 1.4623146 -347.55928 0 1367700 -347.55928 -347.55928 0.019267072 0.18705568 -0.033966208 -0.095288258 -347.55928 0 1367800 -347.55928 -347.55928 -0.067779716 -0.40542681 -0.27921634 0.481304 -347.55928 0 1367900 -347.55928 -347.55928 -0.031254929 -0.044696894 -0.20044242 0.15137453 -347.55928 0 1368000 -347.55928 -347.55928 0.051971457 -0.012837533 0.094953514 0.073798388 -347.55928 0 1368100 -347.55928 -347.55928 0.015467216 0.038889418 0.00087074441 0.0066414842 -347.55928 0 1368200 -347.55928 -347.55928 -0.012839257 -0.015815701 -0.014596491 -0.0081055806 -347.55928 0 1368300 -347.55928 -347.55928 -3.758327e-05 -0.00024168718 -0.00065558236 0.00078451972 -347.55928 0 1368346 -347.55928 -347.55928 -8.0576279e-06 9.8131033e-05 -9.3621446e-05 -2.8682471e-05 -347.55928 0 Loop time of 33.8492 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.550483439 -347.559281231 -347.559281231 Force two-norm initial, final = 1.64949 1.70642e-07 Force max component initial, final = 1.54538 1.20257e-07 Final line search alpha, max atom move = 1 1.20257e-07 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.335 | 30.335 | 30.335 | 0.0 | 89.62 Neigh | 1.1146 | 1.1146 | 1.1146 | 0.0 | 3.29 Comm | 0.80534 | 0.80534 | 0.80534 | 0.0 | 2.38 Output | 0.020836 | 0.020836 | 0.020836 | 0.0 | 0.06 Modify | 0.042976 | 0.042976 | 0.042976 | 0.0 | 0.13 Other | | 1.531 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368346 -347.38673 -347.38673 292.627 -327.02552 -54.363884 1259.2704 -347.38673 0 1368400 -347.39506 -347.39506 -2.0327674 0.69769634 -7.6404703 0.84447176 -347.39506 0 1368500 -347.39528 -347.39528 -1.975851 1.3231409 -1.8102362 -5.4404576 -347.39528 0 1368600 -347.39529 -347.39529 -0.18738064 4.9970907 -1.7134749 -3.8457577 -347.39529 0 1368700 -347.39529 -347.39529 0.37080931 -0.36896884 0.29514394 1.1862528 -347.39529 0 1368800 -347.39529 -347.39529 0.20532901 0.24246456 0.28592189 0.087600591 -347.39529 0 1368900 -347.39529 -347.39529 -0.09845332 -0.13825705 -0.14676981 -0.010333102 -347.39529 0 1369000 -347.39529 -347.39529 -0.069125949 -0.10901039 -0.1049461 0.0065786463 -347.39529 0 1369042 -347.39529 -347.39529 0.055612538 0.080068814 0.080126055 0.0066427459 -347.39529 0 Loop time of 23.4002 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.386731391 -347.395287917 -347.395287917 Force two-norm initial, final = 1.65392 0.000139649 Force max component initial, final = 1.54285 9.81973e-05 Final line search alpha, max atom move = 1 9.81973e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.129 | 21.129 | 21.129 | 0.0 | 90.30 Neigh | 0.9722 | 0.9722 | 0.9722 | 0.0 | 4.15 Comm | 0.45165 | 0.45165 | 0.45165 | 0.0 | 1.93 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.8452 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1369042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369042 -347.44383 -347.44383 -82.858981 -1.7613453 111.80226 -358.61786 -347.44383 0 1369100 -347.44452 -347.44452 26.722749 31.185344 12.708999 36.273903 -347.44452 0 1369200 -347.44457 -347.44457 -3.6808771 -5.5648961 0.67634181 -6.154077 -347.44457 0 1369300 -347.44457 -347.44457 0.47127154 0.77972428 0.42445519 0.20963516 -347.44457 0 1369400 -347.44457 -347.44457 -0.024753878 -0.078425114 0.13486788 -0.1307044 -347.44457 0 1369500 -347.44457 -347.44457 0.041052301 0.16614689 0.15492041 -0.19791039 -347.44457 0 1369600 -347.44457 -347.44457 0.00080548318 -0.0010982637 -0.0030874879 0.0066022011 -347.44457 0 1369700 -347.44457 -347.44457 0.0021220302 0.0032935447 -0.00048160002 0.0035541459 -347.44457 0 1369800 -347.44457 -347.44457 4.6630156e-05 4.6812082e-05 4.5426317e-05 4.7652068e-05 -347.44457 0 1369896 -347.44457 -347.44457 -2.3042374e-08 -6.8856435e-08 -7.467915e-09 7.1972267e-09 -347.44457 0 Loop time of 28.3995 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.44383017 -347.444573084 -347.444573084 Force two-norm initial, final = 0.47666 9.45352e-11 Force max component initial, final = 0.439529 8.43837e-11 Final line search alpha, max atom move = 1 8.43837e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.888 | 25.888 | 25.888 | 0.0 | 91.16 Neigh | 1.011 | 1.011 | 1.011 | 0.0 | 3.56 Comm | 0.41146 | 0.41146 | 0.41146 | 0.0 | 1.45 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022134 | 0.022134 | 0.022134 | 0.0 | 0.08 Other | | 1.066 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1369896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369896 -347.28735 -347.28735 268.09495 -342.32749 -14.452324 1161.0647 -347.28735 0 1369900 -347.29205 -347.29205 -277.44083 41.814523 -364.66134 -509.47566 -347.29205 0 1370000 -347.29453 -347.29453 -26.097734 -17.971012 -16.121401 -44.200788 -347.29453 0 1370100 -347.29454 -347.29454 3.2955844 1.7083237 4.6801422 3.4982874 -347.29454 0 1370200 -347.29454 -347.29454 0.44820744 -1.3001805 1.2680075 1.3767952 -347.29454 0 1370300 -347.29454 -347.29454 -0.02822308 -0.027420047 -0.026284727 -0.030964467 -347.29454 0 1370400 -347.29454 -347.29454 -0.010840598 -0.0051589911 -0.013595142 -0.01376766 -347.29454 0 1370500 -347.29454 -347.29454 -0.0087315685 -0.019009955 -0.046948122 0.039763371 -347.29454 0 1370600 -347.29454 -347.29454 -0.0080689768 0.017390288 -0.064753483 0.023156265 -347.29454 0 1370700 -347.29454 -347.29454 -2.2255835e-06 1.9240781e-06 -6.1049792e-06 -2.4958496e-06 -347.29454 0 1370800 -347.29454 -347.29454 -5.8752374e-07 -6.6236984e-07 -7.8463493e-07 -3.1556645e-07 -347.29454 0 1370823 -347.29454 -347.29454 3.8608152e-09 4.0337528e-09 8.2616783e-09 -7.1298538e-10 -347.29454 0 Loop time of 30.7676 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.287346238 -347.294541976 -347.294541976 Force two-norm initial, final = 1.5363 4.24666e-11 Force max component initial, final = 1.42287 1.01271e-11 Final line search alpha, max atom move = 1 1.01271e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.268 | 28.268 | 28.268 | 0.0 | 91.88 Neigh | 0.80241 | 0.80241 | 0.80241 | 0.0 | 2.61 Comm | 0.52378 | 0.52378 | 0.52378 | 0.0 | 1.70 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.01 Other | | 1.171 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 1370823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370823 -347.15302 -347.15302 243.04619 -327.37856 -3.7892178 1060.3063 -347.15302 0 1370900 -347.15885 -347.15885 -0.99067114 -44.538744 -28.913844 70.480575 -347.15885 0 1371000 -347.15893 -347.15893 5.4518181 6.7206849 7.5767534 2.0580158 -347.15893 0 1371100 -347.15893 -347.15893 0.98510997 -0.11573445 1.8701963 1.200868 -347.15893 0 1371200 -347.15893 -347.15893 0.5059766 0.63438588 1.14409 -0.26054607 -347.15893 0 1371300 -347.15893 -347.15893 -0.024613977 0.0052704733 0.0085267027 -0.087639106 -347.15893 0 1371400 -347.15893 -347.15893 -0.007182254 -0.0034234274 -0.019384599 0.0012612643 -347.15893 0 1371500 -347.15893 -347.15893 -0.0085648102 -0.013536395 -0.0047455713 -0.0074124647 -347.15893 0 1371600 -347.15893 -347.15893 -2.2960662e-07 -3.76414e-06 -3.012166e-06 6.0874861e-06 -347.15893 0 1371664 -347.15893 -347.15893 6.4412007e-07 6.7998576e-07 1.5100338e-06 -2.5765934e-07 -347.15893 0 Loop time of 28.0018 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.153024501 -347.158934743 -347.158934743 Force two-norm initial, final = 1.40755 2.07927e-09 Force max component initial, final = 1.29982 1.85154e-09 Final line search alpha, max atom move = 1 1.85154e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 90.32 Neigh | 1.0107 | 1.0107 | 1.0107 | 0.0 | 3.61 Comm | 0.3908 | 0.3908 | 0.3908 | 0.0 | 1.40 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.042623 | 0.042623 | 0.042623 | 0.0 | 0.15 Other | | 1.267 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 105 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371664 -347.03745 -347.03745 211.79706 -292.4307 4.0718755 923.75001 -347.03745 0 1371700 -347.04158 -347.04158 -41.467291 -39.818885 -120.42045 35.837462 -347.04158 0 1371800 -347.04187 -347.04187 4.3054775 3.8928755 3.5592433 5.4643135 -347.04187 0 1371900 -347.04189 -347.04189 -0.03716829 -1.1935642 1.2536819 -0.17162254 -347.04189 0 1372000 -347.04189 -347.04189 2.8330284 1.5890968 4.004571 2.9054175 -347.04189 0 1372100 -347.04189 -347.04189 0.003394335 -0.070652383 0.087826835 -0.0069914474 -347.04189 0 1372200 -347.04189 -347.04189 0.00075490506 0.00092721114 0.00077603059 0.00056147345 -347.04189 0 1372221 -347.04189 -347.04189 -0.0002058366 -0.00060905042 -0.00078437248 0.0007759131 -347.04189 0 Loop time of 19.1011 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.037454694 -347.041887276 -347.041887276 Force two-norm initial, final = 1.22844 1.67682e-06 Force max component initial, final = 1.13275 9.62032e-07 Final line search alpha, max atom move = 1 9.62032e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.794 | 16.794 | 16.794 | 0.0 | 87.92 Neigh | 1.0962 | 1.0962 | 1.0962 | 0.0 | 5.74 Comm | 0.3029 | 0.3029 | 0.3029 | 0.0 | 1.59 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.11 Other | | 0.8861 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 1372221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372221 -346.9432 -346.9432 173.33575 -246.53866 7.0907524 759.45515 -346.9432 0 1372300 -346.94615 -346.94615 -4.2818998 -6.4922168 -6.060916 -0.29256665 -346.94615 0 1372400 -346.94618 -346.94618 0.037086908 1.7462337 -1.9899781 0.35500517 -346.94618 0 1372500 -346.94618 -346.94618 -0.84861301 -0.8372766 0.75647472 -2.4650371 -346.94618 0 1372600 -346.94618 -346.94618 -0.21825822 -0.29665967 -0.059828959 -0.29828603 -346.94618 0 1372700 -346.94618 -346.94618 -0.093597822 -0.19181779 -0.099011593 0.010035914 -346.94618 0 1372800 -346.94618 -346.94618 -0.011575667 0.0010738817 0.092029012 -0.12782989 -346.94618 0 1372900 -346.94618 -346.94618 0.039636884 -0.039705509 -0.037779787 0.19639595 -346.94618 0 1373000 -346.94618 -346.94618 -0.00012456545 0.0094903548 -0.012372032 0.0025079812 -346.94618 0 1373071 -346.94618 -346.94618 -1.3070102e-05 1.8870581e-06 -1.2115579e-05 -2.8981785e-05 -346.94618 0 Loop time of 28.2525 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.943196639 -346.94617715 -346.94617715 Force two-norm initial, final = 1.012 4.30308e-07 Force max component initial, final = 0.931537 1.0123e-07 Final line search alpha, max atom move = 1 1.0123e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.877 | 25.877 | 25.877 | 0.0 | 91.59 Neigh | 0.70243 | 0.70243 | 0.70243 | 0.0 | 2.49 Comm | 0.41326 | 0.41326 | 0.41326 | 0.0 | 1.46 Output | 0.020721 | 0.020721 | 0.020721 | 0.0 | 0.07 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.01 Other | | 1.238 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1373071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373071 -346.87191 -346.87191 130.80279 -189.20538 5.8635273 575.75023 -346.87191 0 1373100 -346.87348 -346.87348 -5.7190817 -20.760898 -16.798639 20.402293 -346.87348 0 1373200 -346.87363 -346.87363 5.5114802 2.0815467 1.5114398 12.941454 -346.87363 0 1373300 -346.87363 -346.87363 0.42372635 -0.88545009 2.2249197 -0.068290527 -346.87363 0 1373400 -346.87363 -346.87363 -0.31803342 -1.4311668 0.12101211 0.3560544 -346.87363 0 1373500 -346.87363 -346.87363 0.1042909 0.12314146 0.0024856539 0.1872456 -346.87363 0 1373593 -346.87363 -346.87363 -0.0025121529 -0.031526152 0.025731149 -0.0017414552 -346.87363 0 Loop time of 17.6803 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.871909281 -346.873628635 -346.873628635 Force two-norm initial, final = 0.768132 5.86255e-05 Force max component initial, final = 0.706366 3.86883e-05 Final line search alpha, max atom move = 1 3.86883e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.833 | 15.833 | 15.833 | 0.0 | 89.55 Neigh | 0.72596 | 0.72596 | 0.72596 | 0.0 | 4.11 Comm | 0.46822 | 0.46822 | 0.46822 | 0.0 | 2.65 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.01 Other | | 0.6519 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373593 -346.82457 -346.82457 88.141269 -125.27062 4.6959357 384.99849 -346.82457 0 1373600 -346.8251 -346.8251 45.254516 9.5058156 154.1026 -27.844864 -346.8251 0 1373700 -346.82534 -346.82534 1.8462885 6.3060992 1.455206 -2.2224396 -346.82534 0 1373800 -346.82535 -346.82535 2.1940993 2.3138032 2.9095596 1.3589351 -346.82535 0 1373900 -346.82535 -346.82535 -0.49643811 -1.1012275 -0.93451285 0.54642602 -346.82535 0 1374000 -346.82535 -346.82535 -1.2383285 -0.57198236 -1.8085122 -1.3344908 -346.82535 0 1374100 -346.82535 -346.82535 0.062924808 -0.16554167 -0.019613385 0.37392948 -346.82535 0 1374200 -346.82535 -346.82535 0.086572154 0.11193423 0.15069997 -0.0029177429 -346.82535 0 1374300 -346.82535 -346.82535 0.086701601 0.078397104 0.38395127 -0.20224357 -346.82535 0 1374400 -346.82535 -346.82535 -0.0043824661 0.00099624598 0.010400244 -0.024543888 -346.82535 0 1374500 -346.82535 -346.82535 -0.0028853609 -0.011415286 -0.0077305719 0.010489775 -346.82535 0 1374600 -346.82535 -346.82535 -0.0018624735 0.0012122956 -0.00043542342 -0.0063642929 -346.82535 0 1374700 -346.82535 -346.82535 -0.00075358967 -0.00067093304 -0.00089917075 -0.00069066522 -346.82535 0 1374800 -346.82535 -346.82535 2.9853415e-08 4.2372542e-09 6.9680045e-09 7.8354985e-08 -346.82535 0 1374801 -346.82535 -346.82535 -1.0819122e-08 2.4046026e-07 -2.1680384e-07 -5.6113788e-08 -346.82535 0 Loop time of 40.204 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.82457394 -346.825347764 -346.825347764 Force two-norm initial, final = 0.513184 4.13558e-10 Force max component initial, final = 0.472422 2.95114e-10 Final line search alpha, max atom move = 1 2.95114e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.757 | 36.757 | 36.757 | 0.0 | 91.43 Neigh | 1.1793 | 1.1793 | 1.1793 | 0.0 | 2.93 Comm | 0.6435 | 0.6435 | 0.6435 | 0.0 | 1.60 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.002681 | 0.002681 | 0.002681 | 0.0 | 0.01 Other | | 1.621 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1374801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374801 -346.80176 -346.80176 42.152514 -62.087631 3.7214124 184.82376 -346.80176 0 1374900 -346.80195 -346.80195 4.1544352 5.8112253 -2.4534603 9.1055407 -346.80195 0 1375000 -346.80195 -346.80195 -0.3930997 -2.0907923 0.61413148 0.29736175 -346.80195 0 1375100 -346.80195 -346.80195 0.54961772 -0.52263356 0.90785786 1.2636289 -346.80195 0 1375200 -346.80195 -346.80195 0.057662512 0.048196274 0.048206107 0.076585154 -346.80195 0 1375300 -346.80195 -346.80195 0.013760506 0.012289806 0.021287302 0.0077044114 -346.80195 0 1375400 -346.80195 -346.80195 -0.0098618965 -0.012161815 -0.0078847606 -0.009539114 -346.80195 0 1375500 -346.80195 -346.80195 -0.00025260424 -0.00033518359 -0.00021983076 -0.00020279836 -346.80195 0 1375502 -346.80195 -346.80195 0.00068899339 0.0003354885 -0.00022745083 0.0019589425 -346.80195 0 Loop time of 23.0869 on 1 procs for 701 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.80175608 -346.801949265 -346.801949265 Force two-norm initial, final = 0.247744 2.48286e-06 Force max component initial, final = 0.226819 2.40402e-06 Final line search alpha, max atom move = 1 2.40402e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.312 | 21.312 | 21.312 | 0.0 | 92.31 Neigh | 0.3117 | 0.3117 | 0.3117 | 0.0 | 1.35 Comm | 0.32822 | 0.32822 | 0.32822 | 0.0 | 1.42 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 1.133 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1375502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375502 -346.80367 -346.80367 -2.6070212 4.9123052 0.16729145 -12.90066 -346.80367 0 1375600 -346.80368 -346.80368 0.27454638 -1.4196336 0.65672953 1.5865432 -346.80368 0 1375700 -346.80368 -346.80368 1.5033198 1.951489 0.89337756 1.6650929 -346.80368 0 1375800 -346.80368 -346.80368 -0.76798693 -0.34804734 -0.25027286 -1.7056406 -346.80368 0 1375900 -346.80368 -346.80368 0.020628824 -0.030862313 0.1429073 -0.050158517 -346.80368 0 1376000 -346.80368 -346.80368 0.028155933 0.057356074 -0.010238766 0.037350493 -346.80368 0 1376100 -346.80368 -346.80368 0.01259191 0.011605318 0.025967847 0.00020256484 -346.80368 0 1376200 -346.80368 -346.80368 0.010599123 0.006094517 0.0049638143 0.020739039 -346.80368 0 1376300 -346.80368 -346.80368 5.6018395e-06 1.7959661e-06 5.5487385e-06 9.4608138e-06 -346.80368 0 1376400 -346.80368 -346.80368 -1.7422602e-09 -5.8140716e-08 6.8898629e-08 -1.5984693e-08 -346.80368 0 1376500 -346.80368 -346.80368 7.9433501e-09 3.6691115e-10 2.3185934e-08 2.7720491e-10 -346.80368 0 1376600 -346.80368 -346.80368 7.2263649e-10 1.3942563e-09 3.0671588e-10 4.6693732e-10 -346.80368 0 1376610 -346.80368 -346.80368 -5.7751386e-10 -2.3356751e-09 1.4139362e-09 -8.1080266e-10 -346.80368 0 Loop time of 35.5139 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.803667513 -346.803684611 -346.803684611 Force two-norm initial, final = 0.0253896 3.94589e-12 Force max component initial, final = 0.0158329 2.86653e-12 Final line search alpha, max atom move = 1 2.86653e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.947 | 32.947 | 32.947 | 0.0 | 92.77 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 0.30 Comm | 0.65094 | 0.65094 | 0.65094 | 0.0 | 1.83 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.018762 | 0.018762 | 0.018762 | 0.0 | 0.05 Other | | 1.789 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1376610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376610 -346.83027 -346.83027 -48.699933 68.5044 -4.3325945 -210.2716 -346.83027 0 1376700 -346.83051 -346.83051 -3.3902248 -7.0085832 -2.7645991 -0.39749204 -346.83051 0 1376800 -346.83052 -346.83052 0.67921953 1.4945861 2.4659801 -1.9229077 -346.83052 0 1376900 -346.83052 -346.83052 0.44414845 0.64045338 0.56172687 0.13026512 -346.83052 0 1377000 -346.83052 -346.83052 0.022357573 -0.020227832 0.052468062 0.034832491 -346.83052 0 1377100 -346.83052 -346.83052 0.020345915 -0.0047095063 0.010373657 0.055373595 -346.83052 0 1377200 -346.83052 -346.83052 -0.014749894 -0.017705892 -0.019455721 -0.0070880693 -346.83052 0 1377246 -346.83052 -346.83052 0.0027660514 0.011189241 0.0051041668 -0.0079952541 -346.83052 0 Loop time of 21.2637 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.830273764 -346.830520508 -346.830520508 Force two-norm initial, final = 0.280661 1.87862e-05 Force max component initial, final = 0.258063 1.37311e-05 Final line search alpha, max atom move = 1 1.37311e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 90.32 Neigh | 0.73414 | 0.73414 | 0.73414 | 0.0 | 3.45 Comm | 0.40306 | 0.40306 | 0.40306 | 0.0 | 1.90 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.01 Other | | 0.9199 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1377246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377246 -346.88126 -346.88126 -91.007076 130.80146 -5.2318598 -398.59083 -346.88126 0 1377300 -346.88208 -346.88208 -1.3229896 8.2050972 1.5901274 -13.764194 -346.88208 0 1377400 -346.88212 -346.88212 -0.61775173 -2.4769233 3.0502893 -2.4266213 -346.88212 0 1377500 -346.88212 -346.88212 -0.87791854 -1.7782385 -0.098052072 -0.75746509 -346.88212 0 1377600 -346.88212 -346.88212 -0.14033636 -0.035555176 0.087870297 -0.47332422 -346.88212 0 1377700 -346.88212 -346.88212 0.10826218 -0.052895879 0.099383609 0.27829881 -346.88212 0 1377800 -346.88212 -346.88212 0.031214741 -0.017553916 -0.084942011 0.19614015 -346.88212 0 1377900 -346.88212 -346.88212 -0.0086143038 -0.027203405 -0.018397584 0.019758077 -346.88212 0 1378000 -346.88212 -346.88212 -0.0066445741 -0.0049529688 -0.0053070432 -0.0096737102 -346.88212 0 1378100 -346.88212 -346.88212 0.00096860659 0.0021079413 0.0013700527 -0.00057217424 -346.88212 0 1378200 -346.88212 -346.88212 -0.0005670551 0.0011822036 0.00083481833 -0.0037181873 -346.88212 0 1378300 -346.88212 -346.88212 0.00039280738 0.0032682954 0.00078999185 -0.0028798651 -346.88212 0 1378313 -346.88212 -346.88212 -0.0081635254 -0.0089286884 -0.0074475915 -0.0081142963 -346.88212 0 Loop time of 35.0536 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.881262807 -346.882122606 -346.882122606 Force two-norm initial, final = 0.531668 1.7439e-05 Force max component initial, final = 0.489152 1.09553e-05 Final line search alpha, max atom move = 1 1.09553e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.389 | 32.389 | 32.389 | 0.0 | 92.40 Neigh | 0.59211 | 0.59211 | 0.59211 | 0.0 | 1.69 Comm | 0.60221 | 0.60221 | 0.60221 | 0.0 | 1.72 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.01 Other | | 1.468 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378313 -346.95604 -346.95604 -131.2748 188.62176 -6.159215 -576.28696 -346.95604 0 1378400 -346.95784 -346.95784 -13.178903 -30.573906 -22.18481 13.222007 -346.95784 0 1378500 -346.95786 -346.95786 -2.132851 -5.4675151 -1.1161936 0.18515553 -346.95786 0 1378600 -346.95786 -346.95786 -0.50620994 0.33125036 -1.5537455 -0.29613468 -346.95786 0 1378700 -346.95786 -346.95786 -0.47654969 -0.59307808 -0.21782261 -0.61874838 -346.95786 0 1378800 -346.95786 -346.95786 0.0012978002 -0.24086388 0.088180177 0.1565771 -346.95786 0 1378900 -346.95786 -346.95786 -0.095071132 -0.17891509 -0.24220008 0.13590178 -346.95786 0 1379000 -346.95786 -346.95786 -0.010588382 -0.0050905852 -0.064026067 0.037351507 -346.95786 0 1379100 -346.95786 -346.95786 -0.00012013677 -0.00010825404 -0.00011941402 -0.00013274225 -346.95786 0 1379128 -346.95786 -346.95786 -4.3650444e-07 9.5068572e-06 -9.4286847e-06 -1.3876858e-06 -346.95786 0 Loop time of 26.9282 on 1 procs for 815 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.956043206 -346.957856542 -346.957856542 Force two-norm initial, final = 0.768401 1.75714e-08 Force max component initial, final = 0.707133 1.16622e-08 Final line search alpha, max atom move = 1 1.16622e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.737 | 24.737 | 24.737 | 0.0 | 91.86 Neigh | 0.8052 | 0.8052 | 0.8052 | 0.0 | 2.99 Comm | 0.36481 | 0.36481 | 0.36481 | 0.0 | 1.35 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 1.019 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51924 ave 51924 max 51924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51924 Ave neighs/atom = 447.621 Neighbor list builds = 75 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379128 -347.05347 -347.05347 -168.51464 239.29464 -5.6005913 -739.23798 -347.05347 0 1379200 -347.05646 -347.05646 -3.6593899 -1.2309617 -3.1619458 -6.5852622 -347.05646 0 1379300 -347.05651 -347.05651 -0.089679153 -0.42105812 0.7424412 -0.59042054 -347.05651 0 1379400 -347.05651 -347.05651 -0.29777184 -1.3114439 -0.089365754 0.50749409 -347.05651 0 1379500 -347.05651 -347.05651 -0.43675335 -0.19703051 -0.48199923 -0.6312303 -347.05651 0 1379541 -347.05651 -347.05651 -0.011569323 -0.031428041 -0.017633376 0.014353446 -347.05651 0 Loop time of 14.2044 on 1 procs for 413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.053474585 -347.056509226 -347.056509226 Force two-norm initial, final = 0.984756 6.72242e-05 Force max component initial, final = 0.906918 3.85431e-05 Final line search alpha, max atom move = 1 3.85431e-05 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.494 | 12.494 | 12.494 | 0.0 | 87.96 Neigh | 0.79934 | 0.79934 | 0.79934 | 0.0 | 5.63 Comm | 0.21522 | 0.21522 | 0.21522 | 0.0 | 1.52 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.01 Other | | 0.695 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379541 -347.17179 -347.17179 -201.76982 277.51005 -1.8529955 -880.96652 -347.17179 0 1379600 -347.17609 -347.17609 20.483327 32.022016 10.941762 18.486204 -347.17609 0 1379700 -347.17619 -347.17619 -2.219275 1.8992046 -1.3081559 -7.2488737 -347.17619 0 1379800 -347.17619 -347.17619 0.71730637 0.9032435 -0.49796813 1.7466437 -347.17619 0 1379900 -347.17619 -347.17619 1.6209351 0.008837284 2.298214 2.5557539 -347.17619 0 1380000 -347.17619 -347.17619 -0.10185997 -0.29308186 0.47891217 -0.49141021 -347.17619 0 1380100 -347.17619 -347.17619 -0.034593252 -0.099236783 -0.0324338 0.027890827 -347.17619 0 1380200 -347.17619 -347.17619 0.00038212479 -0.00039724909 0.0012183691 0.00032525437 -347.17619 0 1380300 -347.17619 -347.17619 -1.5051691e-07 1.3184535e-07 -3.0792544e-07 -2.7547064e-07 -347.17619 0 1380400 -347.17619 -347.17619 4.532577e-09 -1.2803707e-10 6.4899863e-09 7.2357817e-09 -347.17619 0 1380417 -347.17619 -347.17619 1.4521031e-08 3.5205227e-09 1.2113657e-08 2.7928912e-08 -347.17619 0 Loop time of 28.9583 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.171789679 -347.176192972 -347.176192972 Force two-norm initial, final = 1.17103 3.81824e-11 Force max component initial, final = 1.08054 3.42589e-11 Final line search alpha, max atom move = 1 3.42589e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.397 | 26.397 | 26.397 | 0.0 | 91.16 Neigh | 0.78564 | 0.78564 | 0.78564 | 0.0 | 2.71 Comm | 0.48287 | 0.48287 | 0.48287 | 0.0 | 1.67 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.08 Other | | 1.27 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1380417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380417 -347.30819 -347.30819 -229.55791 304.22171 4.4255142 -997.32097 -347.30819 0 1380500 -347.31385 -347.31385 8.9002771 17.20276 -15.722371 25.220443 -347.31385 0 1380600 -347.31395 -347.31395 0.4235324 1.9969355 -0.79475193 0.068413613 -347.31395 0 1380700 -347.31395 -347.31395 0.7551902 2.420838 -1.0833759 0.92810842 -347.31395 0 1380800 -347.31396 -347.31396 -0.070240663 -0.69817077 0.15135363 0.33609515 -347.31396 0 1380900 -347.31396 -347.31396 0.10461635 0.093456032 0.28733746 -0.066944425 -347.31396 0 1381000 -347.31396 -347.31396 -0.0099020042 -0.0087402043 0.0012664709 -0.022232279 -347.31396 0 1381100 -347.31396 -347.31396 0.0062123759 0.00020381786 -0.0004713895 0.018904699 -347.31396 0 1381200 -347.31396 -347.31396 -3.2640507e-06 -8.9025881e-06 -2.2932319e-05 2.2042755e-05 -347.31396 0 1381300 -347.31396 -347.31396 2.2032173e-09 -1.2840323e-08 5.0396233e-09 1.4410352e-08 -347.31396 0 1381384 -347.31396 -347.31396 -4.9038466e-09 -4.8225666e-09 -2.433034e-09 -7.4559391e-09 -347.31396 0 Loop time of 32.1778 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.308187972 -347.313955109 -347.313955109 Force two-norm initial, final = 1.32242 1.41402e-11 Force max component initial, final = 1.22292 9.14353e-12 Final line search alpha, max atom move = 1 9.14353e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.408 | 29.408 | 29.408 | 0.0 | 91.39 Neigh | 0.98208 | 0.98208 | 0.98208 | 0.0 | 3.05 Comm | 0.44794 | 0.44794 | 0.44794 | 0.0 | 1.39 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.06 Modify | 0.038784 | 0.038784 | 0.038784 | 0.0 | 0.12 Other | | 1.28 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1381384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381384 -347.45857 -347.45857 -247.99837 314.66684 17.050411 -1075.7124 -347.45857 0 1381400 -347.46445 -347.46445 90.738306 26.751302 171.0959 74.367717 -347.46445 0 1381500 -347.46545 -347.46545 -1.0582245 -2.1586634 -3.2590906 2.2430804 -347.46545 0 1381600 -347.46546 -347.46546 -1.7846547 -1.65292 -7.6504965 3.9494524 -347.46546 0 1381700 -347.46546 -347.46546 1.2311725 3.3646985 0.14230143 0.18651761 -347.46546 0 1381800 -347.46546 -347.46546 -0.28506004 -0.73623468 -0.3852104 0.26626496 -347.46546 0 1381900 -347.46546 -347.46546 -0.065471848 -0.034055993 0.083627194 -0.24598674 -347.46546 0 1382000 -347.46546 -347.46546 -0.089439659 -0.019861607 -0.044720488 -0.20373688 -347.46546 0 1382100 -347.46546 -347.46546 0.13229701 0.24502143 -0.019515776 0.17138539 -347.46546 0 1382180 -347.46546 -347.46546 0.0034906473 0.0099336669 -0.035976854 0.036515129 -347.46546 0 Loop time of 26.5092 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.458570268 -347.465457349 -347.465457349 Force two-norm initial, final = 1.42247 6.72044e-05 Force max component initial, final = 1.31865 4.47675e-05 Final line search alpha, max atom move = 1 4.47675e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.159 | 24.159 | 24.159 | 0.0 | 91.13 Neigh | 0.93146 | 0.93146 | 0.93146 | 0.0 | 3.51 Comm | 0.34504 | 0.34504 | 0.34504 | 0.0 | 1.30 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.01 Other | | 1.072 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 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 : 1382180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382180 -347.61711 -347.61711 -257.35877 302.8831 35.937463 -1110.8969 -347.61711 0 1382200 -347.62375 -347.62375 134.40878 231.15453 114.00853 58.063298 -347.62375 0 1382300 -347.62459 -347.62459 -0.1464986 -17.308067 3.6779733 13.190598 -347.62459 0 1382400 -347.62463 -347.62463 -1.520882 -3.9143233 -3.0480504 2.3997277 -347.62463 0 1382500 -347.62463 -347.62463 -1.3634665 -0.17264232 -2.2546623 -1.6630949 -347.62463 0 1382600 -347.62463 -347.62463 -0.025141721 0.021190398 -0.054792019 -0.041823542 -347.62463 0 1382700 -347.62463 -347.62463 0.024138442 0.038856242 0.029858236 0.0037008493 -347.62463 0 1382800 -347.62463 -347.62463 0.0047760484 -0.00092605003 0.00735404 0.0079001553 -347.62463 0 1382900 -347.62463 -347.62463 0.0043971898 0.0092669108 0.00086783557 0.0030568231 -347.62463 0 1383000 -347.62463 -347.62463 -3.2430513e-07 -1.5549121e-05 1.2480289e-05 2.0959169e-06 -347.62463 0 1383074 -347.62463 -347.62463 -7.0371881e-09 -5.3769076e-09 -1.0425719e-08 -5.3089382e-09 -347.62463 0 Loop time of 29.9092 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.617110298 -347.624631148 -347.624631148 Force two-norm initial, final = 1.46286 4.56716e-11 Force max component initial, final = 1.36133 1.27728e-11 Final line search alpha, max atom move = 1 1.27728e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.098 | 27.098 | 27.098 | 0.0 | 90.60 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 3.53 Comm | 0.54815 | 0.54815 | 0.54815 | 0.0 | 1.83 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.022396 | 0.022396 | 0.022396 | 0.0 | 0.07 Other | | 1.184 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383074 -347.77599 -347.77599 -257.86191 264.37545 57.034272 -1094.9954 -347.77599 0 1383100 -347.78264 -347.78264 71.598805 348.48865 -115.31374 -18.378489 -347.78264 0 1383200 -347.78338 -347.78338 -4.9247763 -0.25374752 -4.3213299 -10.199251 -347.78338 0 1383300 -347.78343 -347.78343 -1.5200335 -2.4136024 2.6595096 -4.8060077 -347.78343 0 1383400 -347.78343 -347.78343 -0.68836254 -2.5557715 0.28933857 0.20134533 -347.78343 0 1383500 -347.78343 -347.78343 0.30153263 0.20156955 0.43455213 0.2684762 -347.78343 0 1383600 -347.78343 -347.78343 0.3767743 0.45723441 0.29358656 0.37950193 -347.78343 0 1383700 -347.78343 -347.78343 -0.04122721 0.018312955 -0.067270603 -0.074723983 -347.78343 0 1383800 -347.78343 -347.78343 0.0085506614 0.0157037 0.016262168 -0.0063138836 -347.78343 0 1383900 -347.78343 -347.78343 0.0039058596 0.0047743423 0.0045817841 0.0023614525 -347.78343 0 1384000 -347.78343 -347.78343 -0.00069691829 -0.0011563561 -0.0011357658 0.00020136706 -347.78343 0 1384100 -347.78343 -347.78343 0.00036424689 0.00067550054 0.00072421305 -0.00030697291 -347.78343 0 1384200 -347.78343 -347.78343 -1.5361795e-06 -1.5778565e-06 -1.6429413e-06 -1.3877407e-06 -347.78343 0 1384300 -347.78343 -347.78343 4.8456943e-09 -1.4750615e-08 1.6624885e-08 1.2662813e-08 -347.78343 0 1384327 -347.78343 -347.78343 1.335328e-09 5.8715413e-09 3.5529937e-09 -5.4185509e-09 -347.78343 0 Loop time of 41.6839 on 1 procs for 1253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.775985874 -347.783429106 -347.783429106 Force two-norm initial, final = 1.43314 1.11825e-11 Force max component initial, final = 1.34141 7.18894e-12 Final line search alpha, max atom move = 1 7.18894e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.302 | 38.302 | 38.302 | 0.0 | 91.89 Neigh | 1.1581 | 1.1581 | 1.1581 | 0.0 | 2.78 Comm | 0.50603 | 0.50603 | 0.50603 | 0.0 | 1.21 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.019078 | 0.019078 | 0.019078 | 0.0 | 0.05 Other | | 1.698 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1384327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384327 -347.92545 -347.92545 -238.43827 202.75667 89.449989 -1007.5215 -347.92545 0 1384400 -347.93178 -347.93178 -5.1295348 1.7804584 -9.8332437 -7.3358192 -347.93178 0 1384500 -347.93193 -347.93193 -0.33314738 -0.12234744 -2.1372006 1.2601059 -347.93193 0 1384600 -347.93193 -347.93193 -2.0566368 0.40320402 -2.8129268 -3.7601875 -347.93193 0 1384700 -347.93193 -347.93193 -0.58163577 -0.5635657 -0.49816832 -0.68317328 -347.93193 0 1384800 -347.93193 -347.93193 0.57866582 0.30949064 0.55030091 0.87620592 -347.93193 0 1384900 -347.93193 -347.93193 -0.05545008 -0.31071429 0.23644394 -0.092079881 -347.93193 0 1385000 -347.93193 -347.93193 0.20877562 0.12323078 0.47987857 0.02321752 -347.93193 0 1385100 -347.93193 -347.93193 -0.13787097 -0.11618208 -0.15773124 -0.13969959 -347.93193 0 1385200 -347.93193 -347.93193 0.1268184 0.2117459 0.13298212 0.035727197 -347.93193 0 1385300 -347.93193 -347.93193 0.0085171382 0.0059681855 0.051704322 -0.032121093 -347.93193 0 1385400 -347.93193 -347.93193 -0.021469126 -0.019804598 -0.012732274 -0.031870505 -347.93193 0 1385500 -347.93193 -347.93193 -0.0051455723 -0.00034559197 0.00065659595 -0.015747721 -347.93193 0 1385600 -347.93193 -347.93193 -0.0035611995 -0.0075298425 -0.0074517044 0.0042979486 -347.93193 0 1385700 -347.93193 -347.93193 0.00064621292 0.00073237842 0.00073240522 0.00047385512 -347.93193 0 1385800 -347.93193 -347.93193 9.4869616e-05 -1.7559273e-05 -2.0228987e-05 0.00032239711 -347.93193 0 1385900 -347.93193 -347.93193 -1.1920331e-06 -2.2170539e-06 -3.5181287e-06 2.1590831e-06 -347.93193 0 1386000 -347.93193 -347.93193 -2.1759752e-07 -2.7995612e-07 -3.7385903e-07 1.0225757e-09 -347.93193 0 1386064 -347.93193 -347.93193 6.867243e-09 1.1038869e-08 9.6169443e-09 -5.4084224e-11 -347.93193 0 Loop time of 57.1566 on 1 procs for 1737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.925450585 -347.931928459 -347.931928459 Force two-norm initial, final = 1.31219 1.96253e-11 Force max component initial, final = 1.23386 1.35122e-11 Final line search alpha, max atom move = 1 1.35122e-11 Iterations, force evaluations = 1737 3474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.72 | 52.72 | 52.72 | 0.0 | 92.24 Neigh | 0.9987 | 0.9987 | 0.9987 | 0.0 | 1.75 Comm | 0.93919 | 0.93919 | 0.93919 | 0.0 | 1.64 Output | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.00 Modify | 0.0037723 | 0.0037723 | 0.0037723 | 0.0 | 0.01 Other | | 2.494 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 100 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 : 1386064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386064 -348.05445 -348.05445 -204.22543 114.40107 128.73684 -855.81421 -348.05445 0 1386100 -348.0588 -348.0588 42.780725 -47.209059 72.97424 102.57699 -348.0588 0 1386200 -348.0592 -348.0592 -0.30201386 -0.20414908 0.72351496 -1.4254075 -348.0592 0 1386300 -348.0592 -348.0592 1.0426392 2.2149318 1.9465573 -1.0335715 -348.0592 0 1386400 -348.0592 -348.0592 0.69499044 0.62339872 0.71118018 0.75039242 -348.0592 0 1386500 -348.0592 -348.0592 -0.069913714 -0.26781063 0.022276871 0.035792621 -348.0592 0 1386600 -348.0592 -348.0592 0.00088428846 0.013848197 0.064689639 -0.075884971 -348.0592 0 1386700 -348.0592 -348.0592 0.042595489 0.050077091 0.052648263 0.025061115 -348.0592 0 1386800 -348.0592 -348.0592 0.024623524 -0.023552701 -0.027767046 0.12519032 -348.0592 0 1386843 -348.0592 -348.0592 0.034336173 0.044813885 0.046297138 0.011897497 -348.0592 0 Loop time of 26.2229 on 1 procs for 779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.054446963 -348.059199165 -348.059199165 Force two-norm initial, final = 1.11126 8.10089e-05 Force max component initial, final = 1.04778 5.6667e-05 Final line search alpha, max atom move = 1 5.6667e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.623 | 23.623 | 23.623 | 0.0 | 90.09 Neigh | 1.0811 | 1.0811 | 1.0811 | 0.0 | 4.12 Comm | 0.52097 | 0.52097 | 0.52097 | 0.0 | 1.99 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.001688 | 0.001688 | 0.001688 | 0.0 | 0.01 Other | | 0.9957 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 1386843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386843 -348.15219 -348.15219 -154.87499 4.1799472 171.79649 -640.6014 -348.15219 0 1386900 -348.15483 -348.15483 -2.8628764 8.3550657 -5.5945196 -11.349175 -348.15483 0 1387000 -348.1549 -348.1549 1.6334601 2.0025978 2.2330607 0.66472181 -348.1549 0 1387100 -348.1549 -348.1549 -0.33539131 -0.96334417 0.037287503 -0.080117249 -348.1549 0 1387200 -348.1549 -348.1549 -0.44780074 -0.5978407 0.079291807 -0.82485333 -348.1549 0 1387300 -348.1549 -348.1549 0.17270532 0.2009241 0.39412546 -0.076933586 -348.1549 0 1387400 -348.1549 -348.1549 -0.31170728 -0.38142463 -0.31251949 -0.24117771 -348.1549 0 1387500 -348.1549 -348.1549 0.021864252 -0.0073653166 -0.03525179 0.10820986 -348.1549 0 1387600 -348.1549 -348.1549 0.0062914479 -0.029238639 -0.034275027 0.082388009 -348.1549 0 1387700 -348.1549 -348.1549 -0.0435955 -0.02593222 -0.023414888 -0.081439391 -348.1549 0 1387800 -348.1549 -348.1549 0.015080468 0.023970021 -0.0079182755 0.029189658 -348.1549 0 1387827 -348.1549 -348.1549 0.00048837405 0.0006605165 0.00037578229 0.00042882335 -348.1549 0 Loop time of 32.5049 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.152192842 -348.154899565 -348.154899565 Force two-norm initial, final = 0.843888 1.50783e-06 Force max component initial, final = 0.784114 8.0831e-07 Final line search alpha, max atom move = 1 8.0831e-07 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.826 | 29.826 | 29.826 | 0.0 | 91.76 Neigh | 0.80299 | 0.80299 | 0.80299 | 0.0 | 2.47 Comm | 0.47437 | 0.47437 | 0.47437 | 0.0 | 1.46 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0021615 | 0.0021615 | 0.0021615 | 0.0 | 0.01 Other | | 1.399 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387827 -348.21056 -348.21056 -90.232736 -114.08722 216.71036 -373.32135 -348.21056 0 1387900 -348.21149 -348.21149 -11.607167 -10.769143 1.9715847 -26.023942 -348.21149 0 1388000 -348.21154 -348.21154 0.37136407 1.5974092 1.7911697 -2.2744867 -348.21154 0 1388100 -348.21154 -348.21154 -0.34401268 0.82027689 -1.5238093 -0.32850567 -348.21154 0 1388200 -348.21154 -348.21154 0.060235797 0.31585385 0.5236653 -0.65881177 -348.21154 0 1388300 -348.21154 -348.21154 0.036419692 -0.12653882 0.051477038 0.18432086 -348.21154 0 1388400 -348.21154 -348.21154 0.022503049 -0.016720267 -0.029315497 0.11354491 -348.21154 0 1388500 -348.21154 -348.21154 -0.030702471 -0.026928879 -0.056384164 -0.0087943698 -348.21154 0 1388600 -348.21154 -348.21154 0.0010517798 0.0057879129 0.0054668181 -0.0080993916 -348.21154 0 1388700 -348.21154 -348.21154 -0.00052269986 -0.00015185562 -5.6852006e-06 -0.0014105588 -348.21154 0 1388800 -348.21154 -348.21154 -9.6673817e-05 -9.706882e-05 -0.00010148266 -9.1469974e-05 -348.21154 0 1388900 -348.21154 -348.21154 1.1872139e-05 -6.5346071e-06 2.9971957e-05 1.2179066e-05 -348.21154 0 1389000 -348.21154 -348.21154 6.4496281e-09 5.4753826e-09 8.5566513e-09 5.3168503e-09 -348.21154 0 1389055 -348.21154 -348.21154 -5.7179842e-09 8.0425659e-09 -1.0283483e-09 -2.416817e-08 -348.21154 0 Loop time of 40.9313 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.210555132 -348.211538717 -348.211538717 Force two-norm initial, final = 0.563757 3.1702e-11 Force max component initial, final = 0.456877 2.95799e-11 Final line search alpha, max atom move = 1 2.95799e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.427 | 36.427 | 36.427 | 0.0 | 88.99 Neigh | 1.554 | 1.554 | 1.554 | 0.0 | 3.80 Comm | 0.79254 | 0.79254 | 0.79254 | 0.0 | 1.94 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.002661 | 0.002661 | 0.002661 | 0.0 | 0.01 Other | | 2.155 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 162 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 : 1389055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389055 -348.22635 -348.22635 -27.04032 -236.2726 253.46077 -98.309135 -348.22635 0 1389100 -348.2265 -348.2265 -3.880118 -7.0367358 -2.0015709 -2.6020473 -348.2265 0 1389200 -348.2265 -348.2265 -0.21346004 -0.23013773 0.17463966 -0.58488204 -348.2265 0 1389300 -348.2265 -348.2265 0.10226734 0.14358841 0.010441184 0.15277244 -348.2265 0 1389400 -348.2265 -348.2265 0.00064801001 -0.0090576916 -0.012640939 0.023642661 -348.2265 0 1389500 -348.2265 -348.2265 -0.012814956 -0.027819391 0.0019038781 -0.012529355 -348.2265 0 1389600 -348.2265 -348.2265 -0.0099126316 0.00092106825 -0.0097339259 -0.020925037 -348.2265 0 1389700 -348.2265 -348.2265 -0.00076848348 -0.0022428852 0.0016717484 -0.0017343137 -348.2265 0 1389800 -348.2265 -348.2265 -2.6136685e-06 -9.8646743e-06 -2.4410616e-08 2.0480793e-06 -348.2265 0 1389876 -348.2265 -348.2265 -6.8171382e-09 5.1384518e-08 6.6343483e-08 -1.3817942e-07 -348.2265 0 Loop time of 26.5733 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.226350386 -348.226503776 -348.226503776 Force two-norm initial, final = 0.443074 2.04747e-10 Force max component initial, final = 0.31016 1.69093e-10 Final line search alpha, max atom move = 1 1.69093e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.859 | 24.859 | 24.859 | 0.0 | 93.55 Neigh | 0.19713 | 0.19713 | 0.19713 | 0.0 | 0.74 Comm | 0.40912 | 0.40912 | 0.40912 | 0.0 | 1.54 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.08 Other | | 1.085 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 1389876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389876 -348.20237 -348.20237 39.597572 -333.63614 282.13561 170.29324 -348.20237 0 1389900 -348.20264 -348.20264 12.232532 -1.0037198 22.311457 15.389858 -348.20264 0 1390000 -348.20267 -348.20267 0.1180549 1.1152356 0.8524497 -1.6135206 -348.20267 0 1390100 -348.20267 -348.20267 -0.43634551 -1.9843066 1.4472461 -0.77197609 -348.20267 0 1390200 -348.20267 -348.20267 -0.10559454 -0.40653565 0.48028645 -0.39053443 -348.20267 0 1390300 -348.20267 -348.20267 -0.0098257906 0.17347569 -0.065626374 -0.13732669 -348.20267 0 1390350 -348.20267 -348.20267 0.0045905828 -0.024601853 0.014413413 0.023960188 -348.20267 0 Loop time of 15.6499 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.202369126 -348.202671278 -348.202671278 Force two-norm initial, final = 0.577585 6.30043e-05 Force max component initial, final = 0.408259 3.01133e-05 Final line search alpha, max atom move = 1 3.01133e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.313 | 14.313 | 14.313 | 0.0 | 91.46 Neigh | 0.36171 | 0.36171 | 0.36171 | 0.0 | 2.31 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 1.40 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.7541 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 1390350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390350 -348.14653 -348.14653 88.346223 -410.4555 295.02838 380.46579 -348.14653 0 1390400 -348.14754 -348.14754 3.7512006 10.137165 -10.380011 11.496448 -348.14754 0 1390500 -348.14758 -348.14758 1.2739772 0.73616092 0.97977391 2.1059967 -348.14758 0 1390600 -348.14758 -348.14758 -0.33785133 -1.3925114 -1.2776372 1.6565945 -348.14758 0 1390700 -348.14758 -348.14758 0.034222504 -0.18472762 0.10522099 0.18217413 -348.14758 0 1390800 -348.14758 -348.14758 0.01852422 -0.0018134291 0.046495959 0.010890131 -348.14758 0 1390900 -348.14758 -348.14758 -0.00014298502 -0.012203006 -0.0074641033 0.019238154 -348.14758 0 1391000 -348.14758 -348.14758 0.0082352065 0.013470855 0.013048771 -0.0018140072 -348.14758 0 1391100 -348.14758 -348.14758 -0.0011210036 0.00016557178 0.00015556725 -0.0036841498 -348.14758 0 1391200 -348.14758 -348.14758 -0.0037187774 -0.0048748706 -0.0047455759 -0.0015358858 -348.14758 0 1391300 -348.14758 -348.14758 -4.985897e-05 2.1840361e-05 0.00017459161 -0.00034600888 -348.14758 0 1391400 -348.14758 -348.14758 -1.8815524e-07 -1.6900681e-06 8.0696929e-06 -6.9440905e-06 -348.14758 0 1391500 -348.14758 -348.14758 8.0815664e-08 5.1182314e-08 1.5506561e-07 3.619907e-08 -348.14758 0 1391587 -348.14758 -348.14758 4.9925515e-09 6.0028164e-09 8.5964388e-09 3.7839943e-10 -348.14758 0 Loop time of 40.9842 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.146525317 -348.147584838 -348.147584838 Force two-norm initial, final = 0.786791 1.53113e-11 Force max component initial, final = 0.502281 1.05182e-11 Final line search alpha, max atom move = 1 1.05182e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.767 | 37.767 | 37.767 | 0.0 | 92.15 Neigh | 0.8027 | 0.8027 | 0.8027 | 0.0 | 1.96 Comm | 0.69727 | 0.69727 | 0.69727 | 0.0 | 1.70 Output | 0.020949 | 0.020949 | 0.020949 | 0.0 | 0.05 Modify | 0.0028217 | 0.0028217 | 0.0028217 | 0.0 | 0.01 Other | | 1.694 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1391587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391587 -348.0695 -348.0695 126.36225 -447.70191 291.82333 534.96533 -348.0695 0 1391600 -348.07107 -348.07107 38.498466 -106.14692 57.39814 164.24418 -348.07107 0 1391700 -348.07139 -348.07139 -5.2288977 -6.2340702 -4.7715994 -4.6810236 -348.07139 0 1391800 -348.07139 -348.07139 -0.48749973 -0.20691398 -0.79117102 -0.46441419 -348.07139 0 1391900 -348.07139 -348.07139 0.52383159 0.79341787 0.31690803 0.46116888 -348.07139 0 1392000 -348.07139 -348.07139 -0.0018914205 0.013657594 0.081211686 -0.10054354 -348.07139 0 1392100 -348.07139 -348.07139 0.061960223 0.064190049 0.019837795 0.10185283 -348.07139 0 1392200 -348.07139 -348.07139 -0.0069792681 -0.002102187 -0.0049040559 -0.013931561 -348.07139 0 1392300 -348.07139 -348.07139 1.9808428e-06 -0.00047066023 -0.000457117 0.00093371976 -348.07139 0 1392400 -348.07139 -348.07139 -1.8897923e-08 4.1176119e-07 2.8497249e-07 -7.5342745e-07 -348.07139 0 1392420 -348.07139 -348.07139 -7.2659485e-08 -1.9079885e-07 1.2171866e-07 -1.4889826e-07 -348.07139 0 Loop time of 27.3979 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.069497237 -348.071394243 -348.071394243 Force two-norm initial, final = 0.945365 3.33991e-10 Force max component initial, final = 0.654705 2.33611e-10 Final line search alpha, max atom move = 1 2.33611e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.014 | 25.014 | 25.014 | 0.0 | 91.30 Neigh | 0.5314 | 0.5314 | 0.5314 | 0.0 | 1.94 Comm | 0.54872 | 0.54872 | 0.54872 | 0.0 | 2.00 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019357 | 0.0019357 | 0.0019357 | 0.0 | 0.01 Other | | 1.302 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 57 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 : 1392420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392420 -347.98237 -347.98237 146.76591 -448.26932 274.71841 613.84863 -347.98237 0 1392500 -347.98473 -347.98473 -0.11256651 -1.4966262 -0.79471213 1.9536388 -347.98473 0 1392600 -347.98476 -347.98476 1.7469411 1.6493315 5.0980319 -1.50654 -347.98476 0 1392700 -347.98476 -347.98476 -1.1373182 -0.80040768 -2.552237 -0.059309776 -347.98476 0 1392800 -347.98476 -347.98476 -0.13658324 0.20526361 0.19063983 -0.80565317 -347.98476 0 1392900 -347.98476 -347.98476 0.0028540705 -0.027916046 -0.019376238 0.055854496 -347.98476 0 1392976 -347.98476 -347.98476 0.011172946 0.006650699 0.015821044 0.011047094 -347.98476 0 Loop time of 18.7737 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.982374012 -347.984764324 -347.984764324 Force two-norm initial, final = 1.01344 3.03189e-05 Force max component initial, final = 0.751345 1.93641e-05 Final line search alpha, max atom move = 1 1.93641e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 89.14 Neigh | 0.86072 | 0.86072 | 0.86072 | 0.0 | 4.58 Comm | 0.32445 | 0.32445 | 0.32445 | 0.0 | 1.73 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.11 Other | | 0.8313 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1392976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392976 -347.89488 -347.89488 149.01747 -420.4293 243.9488 623.53293 -347.89488 0 1393000 -347.89705 -347.89705 -5.9732496 -6.8329425 -4.3248654 -6.761941 -347.89705 0 1393100 -347.89728 -347.89728 -5.6767292 -6.6202462 -8.1544527 -2.2554886 -347.89728 0 1393200 -347.89728 -347.89728 0.12680591 -1.5897034 0.29719352 1.6729276 -347.89728 0 1393300 -347.89728 -347.89728 0.57076192 1.5860114 -0.1295713 0.25584565 -347.89728 0 1393400 -347.89728 -347.89728 -0.38001398 -1.1490205 0.068503964 -0.059525372 -347.89728 0 1393500 -347.89728 -347.89728 0.12977007 -0.037716355 0.07348706 0.35353952 -347.89728 0 1393544 -347.89728 -347.89728 0.036482859 0.043166071 0.071654975 -0.0053724693 -347.89728 0 Loop time of 19.141 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.894876593 -347.897280043 -347.897280043 Force two-norm initial, final = 0.993085 0.000109671 Force max component initial, final = 0.763317 8.77186e-05 Final line search alpha, max atom move = 1 8.77186e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.334 | 17.334 | 17.334 | 0.0 | 90.56 Neigh | 0.68614 | 0.68614 | 0.68614 | 0.0 | 3.58 Comm | 0.25171 | 0.25171 | 0.25171 | 0.0 | 1.32 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.01 Other | | 0.8671 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 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 : 1393544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393544 -347.81479 -347.81479 137.90226 -369.66238 205.34676 578.02242 -347.81479 0 1393600 -347.81675 -347.81675 -3.6498248 -4.7492485 -3.3482292 -2.8519967 -347.81675 0 1393700 -347.81681 -347.81681 0.26223927 -2.0052683 1.0855084 1.7064777 -347.81681 0 1393800 -347.81681 -347.81681 0.52486738 0.16947857 0.60080169 0.80432187 -347.81681 0 1393900 -347.81681 -347.81681 0.02512025 0.041361696 -0.0020924767 0.036091532 -347.81681 0 1393916 -347.81681 -347.81681 0.021507787 0.045730689 0.031233308 -0.012440637 -347.81681 0 Loop time of 12.7337 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.814788428 -347.816809149 -347.816809149 Force two-norm initial, final = 0.900455 7.60853e-05 Force max component initial, final = 0.707718 5.60129e-05 Final line search alpha, max atom move = 1 5.60129e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.339 | 11.339 | 11.339 | 0.0 | 89.04 Neigh | 0.69093 | 0.69093 | 0.69093 | 0.0 | 5.43 Comm | 0.27449 | 0.27449 | 0.27449 | 0.0 | 2.16 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.01 Other | | 0.4286 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1393916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393916 -347.74787 -347.74787 117.37004 -298.81245 162.29645 488.62613 -347.74787 0 1394000 -347.74927 -347.74927 4.0900863 8.561397 2.7292624 0.97959942 -347.74927 0 1394100 -347.74929 -347.74929 0.35603386 0.78583093 0.18809758 0.094173067 -347.74929 0 1394200 -347.74929 -347.74929 -0.20606556 -0.05581834 -0.098126302 -0.46425203 -347.74929 0 1394300 -347.74929 -347.74929 -0.11421367 -0.11048114 -0.21236994 -0.019789925 -347.74929 0 1394400 -347.74929 -347.74929 0.0036344874 -0.02631548 -0.0050429985 0.04226194 -347.74929 0 1394500 -347.74929 -347.74929 0.018447714 0.021779195 0.038398914 -0.0048349669 -347.74929 0 1394600 -347.74929 -347.74929 0.0066201005 0.0020865644 0.011527787 0.00624595 -347.74929 0 1394645 -347.74929 -347.74929 -0.006448094 -0.0092234742 0.0039102354 -0.014031043 -347.74929 0 Loop time of 24.2558 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.747867519 -347.749286962 -347.749286962 Force two-norm initial, final = 0.748936 2.51838e-05 Force max component initial, final = 0.598356 1.71807e-05 Final line search alpha, max atom move = 1 1.71807e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.162 | 22.162 | 22.162 | 0.0 | 91.37 Neigh | 0.76576 | 0.76576 | 0.76576 | 0.0 | 3.16 Comm | 0.31793 | 0.31793 | 0.31793 | 0.0 | 1.31 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.021953 | 0.021953 | 0.021953 | 0.0 | 0.09 Other | | 0.9873 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1394645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394645 -347.69811 -347.69811 87.443447 -217.55618 116.20127 363.68525 -347.69811 0 1394700 -347.69888 -347.69888 6.5800757 2.7245931 0.71259167 16.303042 -347.69888 0 1394800 -347.6989 -347.6989 0.27379145 -0.11273793 -1.1076139 2.0417262 -347.6989 0 1394900 -347.69891 -347.69891 1.1871458 0.31606827 1.437087 1.8082821 -347.69891 0 1395000 -347.69891 -347.69891 0.012662985 -0.011556652 0.019557185 0.029988421 -347.69891 0 1395100 -347.69891 -347.69891 -0.023825711 -0.082276677 0.094045606 -0.083246063 -347.69891 0 1395200 -347.69891 -347.69891 -0.011324506 -0.049877621 0.013581656 0.0023224477 -347.69891 0 1395300 -347.69891 -347.69891 -0.010438318 -0.013611549 -0.011121909 -0.0065814958 -347.69891 0 1395400 -347.69891 -347.69891 0.0019732125 -0.0027977821 0.0029560713 0.0057613482 -347.69891 0 1395500 -347.69891 -347.69891 3.6943456e-05 0.00043588545 -0.0029611271 0.002636072 -347.69891 0 1395600 -347.69891 -347.69891 0.0010758728 -0.00035534231 0.0020025716 0.0015803891 -347.69891 0 1395700 -347.69891 -347.69891 8.8209516e-05 0.00017821965 7.2628529e-05 1.3780368e-05 -347.69891 0 1395785 -347.69891 -347.69891 2.7833591e-08 4.579216e-08 4.1127845e-09 3.3595827e-08 -347.69891 0 Loop time of 37.1995 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 = -347.698114119 -347.698905479 -347.698905479 Force two-norm initial, final = 0.553229 7.79729e-11 Force max component initial, final = 0.445416 5.60957e-11 Final line search alpha, max atom move = 1 5.60957e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.629 | 34.629 | 34.629 | 0.0 | 93.09 Neigh | 0.54185 | 0.54185 | 0.54185 | 0.0 | 1.46 Comm | 0.61527 | 0.61527 | 0.61527 | 0.0 | 1.65 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0025077 | 0.0025077 | 0.0025077 | 0.0 | 0.01 Other | | 1.411 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1395785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395785 -347.66809 -347.66809 54.74482 -128.96217 69.844505 223.35213 -347.66809 0 1395800 -347.66834 -347.66834 -2.9775145 -0.08077844 -3.5341949 -5.3175702 -347.66834 0 1395900 -347.66839 -347.66839 -7.9302358 -6.9150013 -9.9895204 -6.8861857 -347.66839 0 1396000 -347.66839 -347.66839 -0.063976171 1.1032027 0.63511558 -1.9302468 -347.66839 0 1396100 -347.66839 -347.66839 0.13377943 0.069093186 -1.1949552 1.5272003 -347.66839 0 1396200 -347.66839 -347.66839 0.060826865 0.094813141 0.21677519 -0.12910773 -347.66839 0 1396300 -347.66839 -347.66839 -0.0021457602 0.0047116913 0.025921843 -0.037070815 -347.66839 0 1396400 -347.66839 -347.66839 0.0056841094 0.0039680118 -0.0015762201 0.014660536 -347.66839 0 1396500 -347.66839 -347.66839 0.038867492 0.029665108 0.047332991 0.039604378 -347.66839 0 1396600 -347.66839 -347.66839 0.0025321508 0.0052020498 0.0017277447 0.00066665782 -347.66839 0 1396700 -347.66839 -347.66839 -0.0001770963 -0.002805492 -0.0007986979 0.003072901 -347.66839 0 1396800 -347.66839 -347.66839 -0.00031369474 0.00065024433 -1.3518212e-05 -0.0015778103 -347.66839 0 1396900 -347.66839 -347.66839 -0.00010753754 -0.00045500688 0.00025443118 -0.00012203693 -347.66839 0 1396969 -347.66839 -347.66839 -1.0099547e-08 -1.3723291e-08 -6.7812576e-09 -9.7940931e-09 -347.66839 0 Loop time of 38.3382 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.668092881 -347.668392418 -347.668392418 Force two-norm initial, final = 0.336535 2.94565e-11 Force max component initial, final = 0.27357 1.68111e-11 Final line search alpha, max atom move = 1 1.68111e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.85 | 35.85 | 35.85 | 0.0 | 93.51 Neigh | 0.34201 | 0.34201 | 0.34201 | 0.0 | 0.89 Comm | 0.56609 | 0.56609 | 0.56609 | 0.0 | 1.48 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.018907 | 0.018907 | 0.018907 | 0.0 | 0.05 Other | | 1.56 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1396969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396969 -347.65923 -347.65923 15.589436 -38.492033 20.332993 64.92735 -347.65923 0 1397000 -347.65927 -347.65927 -2.0231104 -2.4746885 -4.3805765 0.7859338 -347.65927 0 1397100 -347.65927 -347.65927 1.0372801 0.94791359 1.9900723 0.17385428 -347.65927 0 1397200 -347.65927 -347.65927 -0.96715419 -0.65847593 -1.8996131 -0.3433735 -347.65927 0 1397300 -347.65927 -347.65927 0.4847791 0.5531172 1.1231894 -0.22196934 -347.65927 0 1397398 -347.65927 -347.65927 -0.025729909 -0.034159647 -0.072194284 0.029164205 -347.65927 0 Loop time of 14.077 on 1 procs for 429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.659233028 -347.659270133 -347.659270133 Force two-norm initial, final = 0.0996846 0.000108667 Force max component initial, final = 0.0795304 8.84323e-05 Final line search alpha, max atom move = 1 8.84323e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.959 | 12.959 | 12.959 | 0.0 | 92.06 Neigh | 0.21706 | 0.21706 | 0.21706 | 0.0 | 1.54 Comm | 0.27036 | 0.27036 | 0.27036 | 0.0 | 1.92 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.6298 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1397398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397398 -347.67192 -347.67192 -21.488094 53.24821 -27.86909 -89.843403 -347.67192 0 1397400 -347.67193 -347.67193 -16.457915 -28.065382 -16.405331 -4.9030307 -347.67193 0 1397500 -347.67198 -347.67198 1.2873199 -3.4128622 0.1800331 7.0947887 -347.67198 0 1397600 -347.67198 -347.67198 0.39457189 0.33877361 1.0674618 -0.22251977 -347.67198 0 1397700 -347.67198 -347.67198 -0.20404258 -0.49120832 -0.69268112 0.57176171 -347.67198 0 1397800 -347.67198 -347.67198 0.089621888 0.31641945 -0.09616261 0.048608824 -347.67198 0 1397900 -347.67198 -347.67198 -0.0093067947 -0.05057985 0.082726324 -0.060066858 -347.67198 0 1398000 -347.67198 -347.67198 0.026583444 0.018237646 0.015886308 0.045626377 -347.67198 0 1398100 -347.67198 -347.67198 -0.0042555142 -0.006553818 -0.0030578953 -0.0031548293 -347.67198 0 1398200 -347.67198 -347.67198 3.2016428e-06 3.1425751e-06 3.7391035e-06 2.7232498e-06 -347.67198 0 1398300 -347.67198 -347.67198 -2.6873998e-09 -3.9229525e-09 4.9041959e-11 -4.1882887e-09 -347.67198 0 1398400 -347.67198 -347.67198 6.4015601e-09 8.8970965e-10 1.058077e-08 7.734201e-09 -347.67198 0 1398475 -347.67198 -347.67198 -1.0329588e-09 -2.0121278e-09 1.3337633e-09 -2.4205119e-09 -347.67198 0 Loop time of 35.1731 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.671922418 -347.671981743 -347.671981743 Force two-norm initial, final = 0.136883 4.89061e-12 Force max component initial, final = 0.110052 2.96501e-12 Final line search alpha, max atom move = 1 2.96501e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.786 | 32.786 | 32.786 | 0.0 | 93.21 Neigh | 0.21684 | 0.21684 | 0.21684 | 0.0 | 0.62 Comm | 0.4191 | 0.4191 | 0.4191 | 0.0 | 1.19 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.043156 | 0.043156 | 0.043156 | 0.0 | 0.12 Other | | 1.708 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 1398475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398475 -347.70556 -347.70556 -59.738805 140.29024 -75.934989 -243.57167 -347.70556 0 1398500 -347.70588 -347.70588 6.5563489 13.227287 7.7481426 -1.3063825 -347.70588 0 1398600 -347.70592 -347.70592 -0.88285337 -2.4918115 5.996427 -6.1531756 -347.70592 0 1398700 -347.70592 -347.70592 -0.52890462 -1.3742172 1.1305448 -1.3430415 -347.70592 0 1398800 -347.70592 -347.70592 -0.23506736 -0.098543513 -0.096833779 -0.50982479 -347.70592 0 1398900 -347.70592 -347.70592 0.18835758 0.48187407 0.094555022 -0.011356368 -347.70592 0 1399000 -347.70592 -347.70592 0.030950649 -0.011743885 0.072259971 0.032335861 -347.70592 0 1399100 -347.70592 -347.70592 0.0031132232 -0.0028935746 -0.0033939493 0.015627194 -347.70592 0 1399200 -347.70592 -347.70592 -0.00034764158 -0.0015208801 -0.00087961628 0.0013575716 -347.70592 0 1399300 -347.70592 -347.70592 0.00052808566 -0.00089838689 0.0010398038 0.0014428401 -347.70592 0 1399400 -347.70592 -347.70592 1.0634492e-05 4.4394226e-06 1.4600506e-05 1.2863546e-05 -347.70592 0 1399500 -347.70592 -347.70592 6.5122587e-06 9.5943497e-06 2.8963819e-06 7.0460444e-06 -347.70592 0 1399587 -347.70592 -347.70592 7.2256559e-07 5.4257147e-07 9.395379e-07 6.8558741e-07 -347.70592 0 Loop time of 36.2441 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.705560543 -347.70591988 -347.70591988 Force two-norm initial, final = 0.366556 1.75246e-09 Force max component initial, final = 0.298352 1.15082e-09 Final line search alpha, max atom move = 1 1.15082e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.366 | 33.366 | 33.366 | 0.0 | 92.06 Neigh | 0.39078 | 0.39078 | 0.39078 | 0.0 | 1.08 Comm | 0.57422 | 0.57422 | 0.57422 | 0.0 | 1.58 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0023746 | 0.0023746 | 0.0023746 | 0.0 | 0.01 Other | | 1.91 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1399587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399587 -347.75853 -347.75853 -89.386086 225.63404 -119.97352 -373.81878 -347.75853 0 1399600 -347.75923 -347.75923 11.457281 18.374266 1.9798038 14.017773 -347.75923 0 1399700 -347.75939 -347.75939 7.8284237 5.18206 0.90695431 17.396257 -347.75939 0 1399800 -347.75939 -347.75939 0.78447913 0.58395619 0.55263992 1.2168413 -347.75939 0 1399900 -347.75939 -347.75939 0.01957114 -0.017834683 -0.011444757 0.08799286 -347.75939 0 1399969 -347.75939 -347.75939 -0.0011216468 -0.0037219061 -0.0017060565 0.0020630222 -347.75939 0 Loop time of 12.9296 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.75852563 -347.759392716 -347.759392716 Force two-norm initial, final = 0.569926 1.07509e-05 Force max component initial, final = 0.457862 4.55759e-06 Final line search alpha, max atom move = 1 4.55759e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 89.43 Neigh | 0.53089 | 0.53089 | 0.53089 | 0.0 | 4.11 Comm | 0.13665 | 0.13665 | 0.13665 | 0.0 | 1.06 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.01 Other | | 0.6979 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 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 : 1399969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399969 -347.82796 -347.82796 -117.52432 299.70381 -163.33927 -488.9375 -347.82796 0 1400000 -347.82934 -347.82934 -6.8990197 -30.662034 -8.1418642 18.106839 -347.82934 0 1400100 -347.82944 -347.82944 7.698965 8.1259667 7.2245713 7.746357 -347.82944 0 1400200 -347.82944 -347.82944 -0.17642511 -0.10569363 -0.34947339 -0.074108317 -347.82944 0 1400300 -347.82944 -347.82944 0.32725201 0.644663 0.37694915 -0.039856125 -347.82944 0 1400400 -347.82944 -347.82944 0.038170475 0.0099728697 0.041674488 0.062864067 -347.82944 0 1400467 -347.82944 -347.82944 4.7174782e-05 -0.00068725996 0.011302567 -0.010473783 -347.82944 0 Loop time of 16.9845 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.827962977 -347.829443687 -347.829443687 Force two-norm initial, final = 0.74993 2.12791e-05 Force max component initial, final = 0.598805 1.38419e-05 Final line search alpha, max atom move = 1 1.38419e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.091 | 15.091 | 15.091 | 0.0 | 88.85 Neigh | 0.78243 | 0.78243 | 0.78243 | 0.0 | 4.61 Comm | 0.27064 | 0.27064 | 0.27064 | 0.0 | 1.59 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010943 | 0.0010943 | 0.0010943 | 0.0 | 0.01 Other | | 0.8394 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 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 : 1400467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400467 -347.9096 -347.9096 -135.05206 361.64077 -202.57395 -564.22301 -347.9096 0 1400500 -347.91148 -347.91148 -7.0723211 -2.6874754 -19.454571 0.92508321 -347.91148 0 1400600 -347.91163 -347.91163 -1.7119803 0.38227503 1.5602061 -7.078422 -347.91163 0 1400700 -347.91163 -347.91163 1.2491955 0.79522235 1.2358789 1.7164852 -347.91163 0 1400800 -347.91163 -347.91163 -0.1487755 -0.46174887 -0.33481586 0.35023824 -347.91163 0 1400900 -347.91163 -347.91163 -0.023415617 -0.47862613 -0.028784708 0.43716399 -347.91163 0 1401000 -347.91163 -347.91163 -0.0057885092 -0.024138811 -0.040093857 0.04686714 -347.91163 0 1401100 -347.91163 -347.91163 -0.0027555868 0.0079020633 0.0081718198 -0.024340644 -347.91163 0 1401156 -347.91163 -347.91163 0.027485598 0.024618836 0.026361146 0.031476812 -347.91163 0 Loop time of 23.0773 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.909602669 -347.911633211 -347.911633211 Force two-norm initial, final = 0.880076 5.88083e-05 Force max component initial, final = 0.690913 3.85483e-05 Final line search alpha, max atom move = 1 3.85483e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.943 | 20.943 | 20.943 | 0.0 | 90.75 Neigh | 0.67137 | 0.67137 | 0.67137 | 0.0 | 2.91 Comm | 0.44153 | 0.44153 | 0.44153 | 0.0 | 1.91 Output | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.09 Modify | 0.0015306 | 0.0015306 | 0.0015306 | 0.0 | 0.01 Other | | 0.9992 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 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 : 1401156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401156 -347.99735 -347.99735 -143.52846 405.82453 -237.16168 -599.24823 -347.99735 0 1401200 -347.99956 -347.99956 -8.4493613 -13.106037 -10.423623 -1.8184242 -347.99956 0 1401300 -347.99969 -347.99969 1.0669364 -1.4164751 0.015045198 4.602239 -347.99969 0 1401400 -347.99969 -347.99969 0.37301929 0.35528288 0.5705955 0.19317948 -347.99969 0 1401500 -347.99969 -347.99969 -0.046733453 -0.16048736 -0.13891168 0.15919868 -347.99969 0 1401600 -347.99969 -347.99969 0.080733021 0.013160512 0.21174823 0.017290316 -347.99969 0 1401700 -347.99969 -347.99969 -0.0067747313 -0.0010137763 -0.018232482 -0.0010779355 -347.99969 0 1401800 -347.99969 -347.99969 -0.00087065893 -0.0022680259 -0.0011506336 0.00080668272 -347.99969 0 1401900 -347.99969 -347.99969 6.9914486e-05 -0.00013023509 0.00027033131 6.9647233e-05 -347.99969 0 1401945 -347.99969 -347.99969 6.033189e-07 4.3782033e-07 4.3662118e-07 9.355152e-07 -347.99969 0 Loop time of 26.2445 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.99734646 -347.999692956 -347.999692956 Force two-norm initial, final = 0.956328 1.38713e-09 Force max component initial, final = 0.733689 1.14552e-09 Final line search alpha, max atom move = 1 1.14552e-09 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.006 | 24.006 | 24.006 | 0.0 | 91.47 Neigh | 0.56755 | 0.56755 | 0.56755 | 0.0 | 2.16 Comm | 0.48949 | 0.48949 | 0.48949 | 0.0 | 1.87 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.01 Other | | 1.179 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 1401945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401945 -348.08319 -348.08319 -138.10946 427.9183 -263.96251 -578.28418 -348.08319 0 1402000 -348.08537 -348.08537 2.4652994 -4.2875956 1.1237758 10.559718 -348.08537 0 1402100 -348.08545 -348.08545 -1.9375999 -0.15941817 -2.8532014 -2.8001802 -348.08545 0 1402200 -348.08545 -348.08545 -0.2615934 0.56516463 0.14316579 -1.4931106 -348.08545 0 1402300 -348.08545 -348.08545 -0.12274364 -0.24125335 -0.13796294 0.010985363 -348.08545 0 1402400 -348.08545 -348.08545 -0.042573259 -0.012132909 -0.084173402 -0.031413466 -348.08545 0 1402500 -348.08545 -348.08545 -0.0082730148 0.0048052863 -0.011937789 -0.017686542 -348.08545 0 1402600 -348.08545 -348.08545 -0.0014148704 0.0014041356 0.00089808171 -0.0065468284 -348.08545 0 1402700 -348.08545 -348.08545 0.0021330363 0.0042535972 0.0041638608 -0.002018349 -348.08545 0 1402800 -348.08545 -348.08545 -0.00022056523 -0.00065799762 -0.00060149159 0.00059779352 -348.08545 0 1402900 -348.08545 -348.08545 0.0007233938 0.0011204487 0.00078269666 0.00026703607 -348.08545 0 1402946 -348.08545 -348.08545 -0.00065515732 -0.00034475364 -0.0002381154 -0.0013826029 -348.08545 0 Loop time of 33.2512 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.083188543 -348.085448422 -348.085448422 Force two-norm initial, final = 0.960564 1.92297e-06 Force max component initial, final = 0.707906 1.69271e-06 Final line search alpha, max atom move = 1 1.69271e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.503 | 30.503 | 30.503 | 0.0 | 91.73 Neigh | 0.62198 | 0.62198 | 0.62198 | 0.0 | 1.87 Comm | 0.65974 | 0.65974 | 0.65974 | 0.0 | 1.98 Output | 0.016779 | 0.016779 | 0.016779 | 0.0 | 0.05 Modify | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.06 Other | | 1.431 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 81 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402946 -348.15734 -348.15734 -118.01785 423.12912 -281.2726 -495.91006 -348.15734 0 1403000 -348.15902 -348.15902 1.5030772 13.624571 -7.8116628 -1.3036768 -348.15902 0 1403100 -348.15906 -348.15906 0.42548174 0.35999286 -2.2140305 3.1304828 -348.15906 0 1403200 -348.15906 -348.15906 -0.27735366 -0.35458454 0.080650068 -0.55812651 -348.15906 0 1403300 -348.15906 -348.15906 -0.01786098 -0.024664328 0.0013706425 -0.030289253 -348.15906 0 1403384 -348.15906 -348.15906 -0.0076563031 -0.029353613 -0.0032822956 0.0096669988 -348.15906 0 Loop time of 14.7286 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.157337012 -348.159062955 -348.159062955 Force two-norm initial, final = 0.887117 4.11012e-05 Force max component initial, final = 0.606975 3.59116e-05 Final line search alpha, max atom move = 1 3.59116e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 89.55 Neigh | 0.52439 | 0.52439 | 0.52439 | 0.0 | 3.56 Comm | 0.3324 | 0.3324 | 0.3324 | 0.0 | 2.26 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.01 Other | | 0.6817 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 1403384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403384 -348.20894 -348.20894 -80.758184 387.25523 -285.84157 -343.68821 -348.20894 0 1403400 -348.20973 -348.20973 12.337103 -16.564957 79.785876 -26.209611 -348.20973 0 1403500 -348.20985 -348.20985 -1.3210879 -1.7556358 -2.7762994 0.56867139 -348.20985 0 1403600 -348.20985 -348.20985 -1.12859 -3.1014574 -0.74573928 0.46142662 -348.20985 0 1403700 -348.20985 -348.20985 0.047565171 0.16094908 0.27294039 -0.29119396 -348.20985 0 1403800 -348.20985 -348.20985 0.047000268 -0.00013675448 0.0019967036 0.13914086 -348.20985 0 1403900 -348.20985 -348.20985 -0.0022609503 -0.0011074573 -0.0026696135 -0.0030057802 -348.20985 0 1403978 -348.20985 -348.20985 -0.0002743799 -0.00025925891 -0.00097734585 0.00041346506 -348.20985 0 Loop time of 19.9311 on 1 procs for 594 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.208944041 -348.209847876 -348.209847876 Force two-norm initial, final = 0.734575 1.40026e-06 Force max component initial, final = 0.473925 1.19624e-06 Final line search alpha, max atom move = 1 1.19624e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.804 | 17.804 | 17.804 | 0.0 | 89.33 Neigh | 0.67001 | 0.67001 | 0.67001 | 0.0 | 3.36 Comm | 0.45339 | 0.45339 | 0.45339 | 0.0 | 2.27 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.021887 | 0.021887 | 0.021887 | 0.0 | 0.11 Other | | 0.9819 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52249 ave 52249 max 52249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52249 Ave neighs/atom = 450.422 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 : 1403978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403978 -348.22767 -348.22767 -28.152179 318.0375 -275.80248 -126.69156 -348.22767 0 1404000 -348.22787 -348.22787 3.5984681 0.79055811 11.150154 -1.1453079 -348.22787 0 1404100 -348.22788 -348.22788 -0.35530407 0.084263876 -0.53260019 -0.61757589 -348.22788 0 1404200 -348.22789 -348.22789 0.20513163 -0.30309246 0.37449559 0.54399175 -348.22789 0 1404300 -348.22789 -348.22789 -1.8773601 -1.709841 -1.8276402 -2.0945991 -348.22789 0 1404400 -348.22789 -348.22789 -0.23311466 0.28280603 -0.53724147 -0.44490855 -348.22789 0 1404500 -348.22789 -348.22789 0.019319183 0.10453057 0.08549517 -0.13206819 -348.22789 0 1404600 -348.22789 -348.22789 0.089000812 0.12458984 0.13280072 0.0096118721 -348.22789 0 1404700 -348.22789 -348.22789 -0.1726371 -0.096515602 -0.32250959 -0.098886111 -348.22789 0 1404800 -348.22789 -348.22789 -0.011913578 0.021581618 0.007737383 -0.065059736 -348.22789 0 1404900 -348.22789 -348.22789 0.0081861883 0.019592403 0.020973084 -0.016006923 -348.22789 0 1405000 -348.22789 -348.22789 0.0057136438 0.0024882745 0.0017630644 0.012889593 -348.22789 0 1405100 -348.22789 -348.22789 -0.013576043 -0.012307783 -0.0049940185 -0.023426329 -348.22789 0 1405200 -348.22789 -348.22789 -3.8293197e-08 -6.7244341e-08 -6.0171934e-08 1.2536685e-08 -348.22789 0 1405266 -348.22789 -348.22789 -1.2987947e-07 -1.9488912e-07 -1.1344406e-07 -8.1305238e-08 -348.22789 0 Loop time of 41.9572 on 1 procs for 1288 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.227665335 -348.22788577 -348.22788577 Force two-norm initial, final = 0.540469 2.94923e-10 Force max component initial, final = 0.389182 2.38421e-10 Final line search alpha, max atom move = 1 2.38421e-10 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.047 | 39.047 | 39.047 | 0.0 | 93.06 Neigh | 0.33691 | 0.33691 | 0.33691 | 0.0 | 0.80 Comm | 0.78021 | 0.78021 | 0.78021 | 0.0 | 1.86 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0028665 | 0.0028665 | 0.0028665 | 0.0 | 0.01 Other | | 1.789 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405266 -348.20607 -348.20607 36.899081 219.17481 -251.96807 143.49051 -348.20607 0 1405300 -348.20627 -348.20627 -3.3208511 -4.0394282 -3.85941 -2.0637151 -348.20627 0 1405400 -348.20629 -348.20629 0.82831172 -1.8205355 -0.17699765 4.4824684 -348.20629 0 1405500 -348.20629 -348.20629 0.32923444 -1.216251 2.6909006 -0.48694629 -348.20629 0 1405600 -348.20629 -348.20629 -0.27453481 -0.42109055 -0.15576789 -0.246746 -348.20629 0 1405700 -348.20629 -348.20629 0.75120639 0.60961995 0.79393163 0.85006759 -348.20629 0 1405800 -348.20629 -348.20629 0.015971776 0.080189111 0.070274806 -0.10254859 -348.20629 0 1405900 -348.20629 -348.20629 0.075892876 0.11233833 0.10835466 0.0069856348 -348.20629 0 1405985 -348.20629 -348.20629 -0.024768694 0.022715267 -0.046318142 -0.050703206 -348.20629 0 Loop time of 23.5522 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.206071284 -348.206288957 -348.206288957 Force two-norm initial, final = 0.448756 9.64897e-05 Force max component initial, final = 0.308324 6.20419e-05 Final line search alpha, max atom move = 1 6.20419e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.929 | 21.929 | 21.929 | 0.0 | 93.11 Neigh | 0.30015 | 0.30015 | 0.30015 | 0.0 | 1.27 Comm | 0.31646 | 0.31646 | 0.31646 | 0.0 | 1.34 Output | 0.016609 | 0.016609 | 0.016609 | 0.0 | 0.07 Modify | 0.038217 | 0.038217 | 0.038217 | 0.0 | 0.16 Other | | 0.9514 | | | 4.04 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: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1405985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405985 -348.14178 -348.14178 107.0007 101.56311 -216.65724 436.09625 -348.14178 0 1406000 -348.14286 -348.14286 -1.1667249 -49.436015 16.365903 29.569937 -348.14286 0 1406100 -348.14303 -348.14303 2.3095968 2.628924 -0.52261295 4.8224792 -348.14303 0 1406200 -348.14303 -348.14303 -0.40764087 -4.2002993 2.6678991 0.30947756 -348.14303 0 1406300 -348.14303 -348.14303 -0.35512518 0.27930223 -0.7785026 -0.56617516 -348.14303 0 1406400 -348.14303 -348.14303 0.54237291 1.3580021 -1.3682419 1.6373586 -348.14303 0 1406500 -348.14303 -348.14303 0.027973779 0.014930944 0.054254223 0.01473617 -348.14303 0 1406600 -348.14303 -348.14303 -0.013535389 -0.024708756 -0.010883563 -0.0050138475 -348.14303 0 1406700 -348.14303 -348.14303 -0.0037983696 -0.0019202448 -0.0011397499 -0.0083351141 -348.14303 0 1406783 -348.14303 -348.14303 -8.1899159e-05 -0.00010027805 -8.3151118e-05 -6.2268312e-05 -348.14303 0 Loop time of 26.4727 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.141781731 -348.143030732 -348.143030732 Force two-norm initial, final = 0.629413 1.77576e-07 Force max component initial, final = 0.533656 1.2272e-07 Final line search alpha, max atom move = 1 1.2272e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.349 | 24.349 | 24.349 | 0.0 | 91.98 Neigh | 0.58724 | 0.58724 | 0.58724 | 0.0 | 2.22 Comm | 0.45762 | 0.45762 | 0.45762 | 0.0 | 1.73 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.08 Other | | 1.057 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52195 ave 52195 max 52195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52195 Ave neighs/atom = 449.957 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406783 -348.03847 -348.03847 172.04501 -23.37694 -174.26347 713.77544 -348.03847 0 1406800 -348.04117 -348.04117 -17.00856 32.938655 -85.395017 1.4306812 -348.04117 0 1406900 -348.04162 -348.04162 1.2216556 2.6612235 1.9017411 -0.89799765 -348.04162 0 1407000 -348.04163 -348.04163 3.6795964 8.2344558 1.1512488 1.6530846 -348.04163 0 1407100 -348.04163 -348.04163 2.0204921 2.3380766 4.0657768 -0.34237719 -348.04163 0 1407200 -348.04163 -348.04163 0.79866929 0.64087867 1.1116827 0.64344649 -348.04163 0 1407300 -348.04163 -348.04163 0.015748181 -0.16879799 -0.063918939 0.27996147 -348.04163 0 1407400 -348.04163 -348.04163 0.14387793 0.27764898 0.1939029 -0.039918092 -348.04163 0 1407500 -348.04163 -348.04163 -0.032640832 0.5677563 -0.59759458 -0.068084217 -348.04163 0 1407600 -348.04163 -348.04163 -0.030206232 -0.016254173 -0.041345884 -0.033018639 -348.04163 0 1407700 -348.04163 -348.04163 -0.033655402 -0.049782899 -0.055648715 0.0044654083 -348.04163 0 1407800 -348.04163 -348.04163 -0.034069241 -0.061664045 -0.053627238 0.013083561 -348.04163 0 1407900 -348.04163 -348.04163 0.046462386 0.073862989 0.0048746894 0.060649479 -348.04163 0 1407933 -348.04163 -348.04163 -0.06852508 -0.048211616 -0.07095839 -0.086405233 -348.04163 0 Loop time of 38.2194 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.038474326 -348.041627317 -348.041627317 Force two-norm initial, final = 0.935985 0.000150288 Force max component initial, final = 0.87355 0.000105731 Final line search alpha, max atom move = 1 0.000105731 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.912 | 34.912 | 34.912 | 0.0 | 91.35 Neigh | 1.1842 | 1.1842 | 1.1842 | 0.0 | 3.10 Comm | 0.60213 | 0.60213 | 0.60213 | 0.0 | 1.58 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.01 Other | | 1.518 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 1407933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407933 -347.90484 -347.90484 224.9491 -138.65356 -131.07647 944.57733 -347.90484 0 1408000 -347.91009 -347.91009 -11.384234 -18.180555 -6.8331127 -9.1390344 -347.91009 0 1408100 -347.91017 -347.91017 1.0036859 -1.2505914 -1.1463753 5.4080244 -347.91017 0 1408200 -347.91017 -347.91017 -1.4235343 0.31418252 -1.7859764 -2.798809 -347.91017 0 1408300 -347.91018 -347.91018 0.64087138 -0.32495442 0.86070323 1.3868653 -347.91018 0 1408400 -347.91018 -347.91018 0.15525766 0.2566504 -0.071264634 0.28038722 -347.91018 0 1408500 -347.91018 -347.91018 -0.28613313 -0.64448995 -0.37630947 0.16240004 -347.91018 0 1408600 -347.91018 -347.91018 -0.036687028 -0.064831435 0.07902881 -0.12425846 -347.91018 0 1408700 -347.91018 -347.91018 -0.037185065 -0.028985293 -0.034533711 -0.048036192 -347.91018 0 1408800 -347.91018 -347.91018 -0.040443189 -0.019699996 -0.0084673208 -0.09316225 -347.91018 0 1408850 -347.91018 -347.91018 0.037371193 0.019564239 0.005210084 0.087339255 -347.91018 0 Loop time of 30.3924 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.904838089 -347.910175242 -347.910175242 Force two-norm initial, final = 1.22728 0.000110069 Force max component initial, final = 1.15622 0.000106889 Final line search alpha, max atom move = 1 0.000106889 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.828 | 27.828 | 27.828 | 0.0 | 91.56 Neigh | 0.81744 | 0.81744 | 0.81744 | 0.0 | 2.69 Comm | 0.5336 | 0.5336 | 0.5336 | 0.0 | 1.76 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.018667 | 0.018667 | 0.018667 | 0.0 | 0.06 Other | | 1.194 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 1408850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408850 -347.75213 -347.75213 262.43356 -232.75773 -90.341892 1110.4003 -347.75213 0 1408900 -347.75898 -347.75898 11.883177 -4.766562 15.789493 24.626601 -347.75898 0 1409000 -347.75924 -347.75924 -6.722786 -6.3484975 -4.539675 -9.2801856 -347.75924 0 1409100 -347.75924 -347.75924 -0.30418883 -0.99505302 1.1227002 -1.0402137 -347.75924 0 1409200 -347.75924 -347.75924 0.35950994 -0.68048695 -1.4189425 3.1779593 -347.75924 0 1409300 -347.75924 -347.75924 0.26987195 -0.0934226 0.43063209 0.47240637 -347.75924 0 1409400 -347.75924 -347.75924 0.097339458 0.15224189 0.27480093 -0.13502444 -347.75924 0 1409500 -347.75924 -347.75924 -0.10928481 -0.10742586 -0.010164823 -0.21026374 -347.75924 0 1409600 -347.75924 -347.75924 0.034361801 0.011956127 0.039016516 0.052112759 -347.75924 0 1409700 -347.75924 -347.75924 0.0029827791 0.0076681796 0.0059831805 -0.0047030227 -347.75924 0 1409800 -347.75924 -347.75924 0.00095908416 0.0072431446 0.00065123604 -0.0050171282 -347.75924 0 1409900 -347.75924 -347.75924 -0.0009350341 -0.0021776003 1.3566672e-05 -0.00064106871 -347.75924 0 1410000 -347.75924 -347.75924 -0.0023934628 -0.0031360132 -0.001792861 -0.0022515143 -347.75924 0 1410100 -347.75924 -347.75924 -0.0062147095 -0.0054428916 -0.0090490583 -0.0041521785 -347.75924 0 1410200 -347.75924 -347.75924 -0.00013814524 -0.00021196399 0.00012983614 -0.00033230786 -347.75924 0 1410300 -347.75924 -347.75924 0.00014489366 0.00023680278 -0.00026427721 0.0004621554 -347.75924 0 1410400 -347.75924 -347.75924 1.1045683e-06 8.4628739e-07 1.0316915e-06 1.435726e-06 -347.75924 0 1410430 -347.75924 -347.75924 -2.8793854e-09 4.4537204e-09 -1.4373921e-09 -1.1654484e-08 -347.75924 0 Loop time of 52.0034 on 1 procs for 1580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.752128918 -347.759238134 -347.759238134 Force two-norm initial, final = 1.44799 1.87648e-11 Force max component initial, final = 1.35952 1.42666e-11 Final line search alpha, max atom move = 1 1.42666e-11 Iterations, force evaluations = 1580 3160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.999 | 47.999 | 47.999 | 0.0 | 92.30 Neigh | 0.97345 | 0.97345 | 0.97345 | 0.0 | 1.87 Comm | 0.84231 | 0.84231 | 0.84231 | 0.0 | 1.62 Output | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.00 Modify | 0.020444 | 0.020444 | 0.020444 | 0.0 | 0.04 Other | | 2.167 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1410430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410430 -347.59166 -347.59166 280.24048 -299.03552 -57.768481 1197.5255 -347.59166 0 1410500 -347.59958 -347.59958 -5.2447501 1.2663338 -2.9220228 -14.078561 -347.59958 0 1410600 -347.59967 -347.59967 0.77074452 3.8675427 -0.31426904 -1.2410401 -347.59967 0 1410700 -347.59967 -347.59967 0.11954399 2.6191803 -0.53876832 -1.72178 -347.59967 0 1410800 -347.59967 -347.59967 -0.04098321 0.016055438 0.053564206 -0.19256927 -347.59967 0 1410900 -347.59967 -347.59967 0.040399174 0.11125157 0.088539297 -0.078593343 -347.59967 0 1410956 -347.59967 -347.59967 0.07660133 0.088306247 0.098996796 0.042500945 -347.59967 0 Loop time of 17.8221 on 1 procs for 526 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.591655705 -347.59967333 -347.59967333 Force two-norm initial, final = 1.57052 0.000172479 Force max component initial, final = 1.46662 0.000121274 Final line search alpha, max atom move = 1 0.000121274 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 90.73 Neigh | 0.64564 | 0.64564 | 0.64564 | 0.0 | 3.62 Comm | 0.34258 | 0.34258 | 0.34258 | 0.0 | 1.92 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.6626 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1410956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410956 -347.43317 -347.43317 280.56836 -334.22377 -34.009328 1209.9382 -347.43317 0 1411000 -347.44084 -347.44084 -44.912572 -49.189247 80.883421 -166.43189 -347.44084 0 1411100 -347.44114 -347.44114 0.74365432 0.89425538 0.49128661 0.84542095 -347.44114 0 1411200 -347.44114 -347.44114 0.017461381 0.71113216 -0.9685318 0.30978378 -347.44114 0 1411300 -347.44114 -347.44114 1.0901622 1.9202735 0.95473057 0.39548266 -347.44114 0 1411400 -347.44114 -347.44114 -0.12029911 -0.0076073898 0.16504581 -0.51833577 -347.44114 0 1411500 -347.44114 -347.44114 -0.055523656 -0.30537986 -0.15138444 0.29019334 -347.44114 0 1411600 -347.44114 -347.44114 0.018698283 -0.011611686 -0.033274387 0.10098092 -347.44114 0 1411700 -347.44114 -347.44114 -0.0047083374 0.00417148 0.0040928945 -0.022389387 -347.44114 0 1411800 -347.44114 -347.44114 -0.00020476389 -1.4252234e-05 -9.747701e-05 -0.00050256242 -347.44114 0 1411900 -347.44114 -347.44114 -0.00013203823 -0.00011380488 -0.00017028545 -0.00011202434 -347.44114 0 1412000 -347.44114 -347.44114 -4.0897572e-06 -5.8248602e-06 -4.6722966e-06 -1.7721147e-06 -347.44114 0 1412100 -347.44114 -347.44114 1.5694273e-08 7.8298522e-08 -2.7752739e-08 -3.4629619e-09 -347.44114 0 1412200 -347.44114 -347.44114 3.0118203e-09 -7.2363201e-09 8.0418334e-09 8.2299476e-09 -347.44114 0 1412232 -347.44114 -347.44114 -9.7644949e-10 3.4873973e-09 5.0091014e-10 -6.9176559e-09 -347.44114 0 Loop time of 42.3363 on 1 procs for 1276 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.433166005 -347.44114337 -347.44114337 Force two-norm initial, final = 1.59469 1.07965e-11 Force max component initial, final = 1.48229 8.47349e-12 Final line search alpha, max atom move = 1 8.47349e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.861 | 38.861 | 38.861 | 0.0 | 91.79 Neigh | 0.86452 | 0.86452 | 0.86452 | 0.0 | 2.04 Comm | 0.65218 | 0.65218 | 0.65218 | 0.0 | 1.54 Output | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.00 Modify | 0.0033607 | 0.0033607 | 0.0033607 | 0.0 | 0.01 Other | | 1.955 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1412232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412232 -347.4957 -347.4957 -93.090112 -1.5724315 123.7037 -401.40161 -347.4957 0 1412300 -347.49661 -347.49661 -10.452109 -18.126346 -9.2608354 -3.9691459 -347.49661 0 1412400 -347.49663 -347.49663 -1.3378789 -1.8739931 -2.1029758 -0.036667744 -347.49663 0 1412500 -347.49663 -347.49663 -0.35334511 -0.26005688 -0.45123192 -0.34874651 -347.49663 0 1412600 -347.49663 -347.49663 -0.020968026 -0.026529891 -0.0137632 -0.022610987 -347.49663 0 1412700 -347.49663 -347.49663 -0.0057149657 0.0084791705 0.0017997052 -0.027423773 -347.49663 0 1412800 -347.49663 -347.49663 -0.002724229 -0.00051190043 0.0014329419 -0.0090937285 -347.49663 0 1412900 -347.49663 -347.49663 -0.0022399561 5.56545e-05 -0.00079301574 -0.005982507 -347.49663 0 1412952 -347.49663 -347.49663 -5.3689014e-06 -0.0059690666 0.0021196747 0.0038332852 -347.49663 0 Loop time of 23.7484 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.495695914 -347.496632808 -347.496632808 Force two-norm initial, final = 0.533016 9.22098e-06 Force max component initial, final = 0.491918 7.3143e-06 Final line search alpha, max atom move = 1 7.3143e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.967 | 21.967 | 21.967 | 0.0 | 92.50 Neigh | 0.40954 | 0.40954 | 0.40954 | 0.0 | 1.72 Comm | 0.25042 | 0.25042 | 0.25042 | 0.0 | 1.05 Output | 0.020689 | 0.020689 | 0.020689 | 0.0 | 0.09 Modify | 0.042449 | 0.042449 | 0.042449 | 0.0 | 0.18 Other | | 1.058 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412952 -347.34441 -347.34441 258.05754 -350.65948 7.0515202 1117.7806 -347.34441 0 1413000 -347.35085 -347.35085 -73.964805 -59.9912 -67.382139 -94.521077 -347.35085 0 1413100 -347.35115 -347.35115 -2.9955481 -4.0912496 -3.7223429 -1.1730518 -347.35115 0 1413200 -347.35115 -347.35115 -2.5561032 -3.5284554 1.0303978 -5.1702519 -347.35115 0 1413300 -347.35115 -347.35115 0.26507359 -0.017602141 0.36893144 0.44389148 -347.35115 0 1413400 -347.35115 -347.35115 0.0044415131 0.0085212037 0.0093161963 -0.0045128607 -347.35115 0 1413444 -347.35115 -347.35115 -0.02762663 -0.020492381 -0.033526636 -0.028860874 -347.35115 0 Loop time of 17.1103 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.344405215 -347.35115141 -347.35115141 Force two-norm initial, final = 1.48645 6.09611e-05 Force max component initial, final = 1.36968 4.10912e-05 Final line search alpha, max atom move = 1 4.10912e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.744 | 14.744 | 14.744 | 0.0 | 86.17 Neigh | 1.1973 | 1.1973 | 1.1973 | 0.0 | 7.00 Comm | 0.31063 | 0.31063 | 0.31063 | 0.0 | 1.82 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.8571 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1413444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413444 -347.21315 -347.21315 236.78503 -333.57892 15.664058 1028.27 -347.21315 0 1413500 -347.21856 -347.21856 10.242075 21.195501 -19.855979 29.386702 -347.21856 0 1413600 -347.21876 -347.21876 -2.5172595 -6.6159801 3.3039572 -4.2397557 -347.21876 0 1413700 -347.21877 -347.21877 1.4171946 4.10403 3.7982202 -3.6506663 -347.21877 0 1413800 -347.21877 -347.21877 -0.33636876 -0.47752111 -2.2454657 1.7138805 -347.21877 0 1413900 -347.21877 -347.21877 -0.24974254 -1.2716602 0.18984332 0.33258923 -347.21877 0 1414000 -347.21877 -347.21877 0.0099346723 0.01028088 0.0076794792 0.011843658 -347.21877 0 1414095 -347.21877 -347.21877 0.0036146255 0.0089414708 0.017237971 -0.015335565 -347.21877 0 Loop time of 22.2032 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.213153464 -347.218767969 -347.218767969 Force two-norm initial, final = 1.37106 3.06409e-05 Force max component initial, final = 1.26039 2.11336e-05 Final line search alpha, max atom move = 1 2.11336e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.874 | 19.874 | 19.874 | 0.0 | 89.51 Neigh | 1.0585 | 1.0585 | 1.0585 | 0.0 | 4.77 Comm | 0.38853 | 0.38853 | 0.38853 | 0.0 | 1.75 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 0.8804 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1414095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414095 -347.09976 -347.09976 205.88603 -299.3602 17.788792 899.22949 -347.09976 0 1414100 -347.10257 -347.10257 -12.92182 119.36668 -61.579795 -96.552344 -347.10257 0 1414200 -347.10397 -347.10397 -11.466148 0.64623115 2.2451421 -37.289818 -347.10397 0 1414300 -347.104 -347.104 -0.34764092 2.3880365 -1.798497 -1.6324622 -347.104 0 1414400 -347.104 -347.104 -1.1038625 -1.5503765 -1.571989 -0.18922198 -347.104 0 1414500 -347.104 -347.104 0.10139075 0.13947512 0.090637664 0.074059447 -347.104 0 1414600 -347.104 -347.104 0.010504208 0.038276636 -0.082245183 0.075481171 -347.104 0 1414700 -347.104 -347.104 -0.017731139 -0.039023416 -0.00031326326 -0.013856739 -347.104 0 1414755 -347.104 -347.104 -0.012495572 -0.010588255 -0.023840204 -0.0030582562 -347.104 0 Loop time of 22.467 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 = -347.0997607 -347.104002545 -347.104002545 Force two-norm initial, final = 1.20155 3.24045e-05 Force max component initial, final = 1.10254 2.92357e-05 Final line search alpha, max atom move = 1 2.92357e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 89.65 Neigh | 0.87319 | 0.87319 | 0.87319 | 0.0 | 3.89 Comm | 0.41862 | 0.41862 | 0.41862 | 0.0 | 1.86 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.09 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.01 Other | | 1.011 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1414755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414755 -347.00707 -347.00707 168.73667 -252.61221 18.39346 740.42875 -347.00707 0 1414800 -347.00979 -347.00979 14.766166 26.522212 15.124083 2.652203 -347.00979 0 1414900 -347.00993 -347.00993 0.089872591 -3.1265934 -2.7584909 6.1547021 -347.00993 0 1415000 -347.00993 -347.00993 -0.14043087 0.57229262 0.58517154 -1.5787568 -347.00993 0 1415100 -347.00993 -347.00993 -0.16376325 -0.39868785 -0.35300707 0.26040518 -347.00993 0 1415200 -347.00993 -347.00993 0.05641232 -0.032602095 0.12762868 0.074210378 -347.00993 0 1415300 -347.00993 -347.00993 0.001720725 -0.030493879 0.027848922 0.0078071314 -347.00993 0 1415400 -347.00993 -347.00993 -0.00021976105 -0.0081543534 -0.0060743254 0.013569396 -347.00993 0 1415500 -347.00993 -347.00993 0.00067047733 -0.00030964014 -0.0030154507 0.0053365228 -347.00993 0 1415600 -347.00993 -347.00993 1.5146663e-06 9.6426644e-07 2.0928407e-06 1.4868917e-06 -347.00993 0 1415615 -347.00993 -347.00993 -1.7854716e-07 -1.6385662e-07 -2.0516307e-07 -1.666218e-07 -347.00993 0 Loop time of 28.5961 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.007071507 -347.009933547 -347.009933547 Force two-norm initial, final = 0.991636 3.9867e-10 Force max component initial, final = 0.908069 2.51653e-10 Final line search alpha, max atom move = 1 2.51653e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.291 | 26.291 | 26.291 | 0.0 | 91.94 Neigh | 0.58484 | 0.58484 | 0.58484 | 0.0 | 2.05 Comm | 0.37487 | 0.37487 | 0.37487 | 0.0 | 1.31 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.043225 | 0.043225 | 0.043225 | 0.0 | 0.15 Other | | 1.302 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1415615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415615 -346.93693 -346.93693 128.76864 -191.8992 15.208645 562.99647 -346.93693 0 1415700 -346.93857 -346.93857 -4.4967894 -2.2479669 -0.79816298 -10.444238 -346.93857 0 1415800 -346.93859 -346.93859 1.0703215 1.8728073 2.0331125 -0.69495514 -346.93859 0 1415900 -346.93859 -346.93859 0.057153584 -0.36911445 0.12686313 0.41371208 -346.93859 0 1416000 -346.93859 -346.93859 0.020670721 0.038989547 0.039927069 -0.016904453 -346.93859 0 1416100 -346.93859 -346.93859 0.018513082 0.025962522 0.049563573 -0.01998685 -346.93859 0 1416200 -346.93859 -346.93859 0.0019888739 0.0027536615 0.0018555134 0.0013574469 -346.93859 0 1416300 -346.93859 -346.93859 0.0019973731 0.00046461622 0.0022037476 0.0033237555 -346.93859 0 1416400 -346.93859 -346.93859 4.446485e-08 6.6198399e-07 -1.9993024e-06 1.470713e-06 -346.93859 0 1416432 -346.93859 -346.93859 2.0949065e-07 1.0903469e-07 1.2011822e-07 3.9931905e-07 -346.93859 0 Loop time of 27.372 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.936934126 -346.938590745 -346.938590745 Force two-norm initial, final = 0.753947 5.47038e-10 Force max component initial, final = 0.690614 4.89814e-10 Final line search alpha, max atom move = 1 4.89814e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.111 | 25.111 | 25.111 | 0.0 | 91.74 Neigh | 0.75804 | 0.75804 | 0.75804 | 0.0 | 2.77 Comm | 0.35269 | 0.35269 | 0.35269 | 0.0 | 1.29 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.022744 | 0.022744 | 0.022744 | 0.0 | 0.08 Other | | 1.127 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416432 -346.89049 -346.89049 85.825452 -127.65549 11.241393 373.89046 -346.89049 0 1416500 -346.89122 -346.89122 1.3008186 1.3832927 -0.55037799 3.0695412 -346.89122 0 1416600 -346.89122 -346.89122 1.2292111 0.1512911 3.0030798 0.53326235 -346.89122 0 1416700 -346.89123 -346.89123 0.79272903 0.12383114 2.3287143 -0.074358324 -346.89123 0 1416800 -346.89123 -346.89123 0.31363476 0.27737358 0.39046513 0.27306555 -346.89123 0 1416900 -346.89123 -346.89123 0.164176 0.11180931 0.22602252 0.15469616 -346.89123 0 1417000 -346.89123 -346.89123 0.1307452 0.21082486 0.18561385 -0.0042030981 -346.89123 0 1417100 -346.89123 -346.89123 0.011893779 -7.9807371e-06 0.0037302485 0.031959068 -346.89123 0 1417200 -346.89123 -346.89123 0.00013000697 0.0010557926 -0.00082199424 0.00015622256 -346.89123 0 1417300 -346.89123 -346.89123 2.7303157e-06 3.9805665e-06 2.4605125e-07 3.9643293e-06 -346.89123 0 1417390 -346.89123 -346.89123 3.9477324e-09 3.0241772e-09 1.519356e-09 7.2996639e-09 -346.89123 0 Loop time of 31.8723 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 = -346.890485706 -346.89122558 -346.89122558 Force two-norm initial, final = 0.500953 1.49954e-11 Force max component initial, final = 0.45872 8.95559e-12 Final line search alpha, max atom move = 1 8.95559e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.436 | 29.436 | 29.436 | 0.0 | 92.35 Neigh | 0.53098 | 0.53098 | 0.53098 | 0.0 | 1.67 Comm | 0.49304 | 0.49304 | 0.49304 | 0.0 | 1.55 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0028398 | 0.0028398 | 0.0028398 | 0.0 | 0.01 Other | | 1.409 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1417390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417390 -346.86835 -346.86835 41.219212 -61.497607 6.1317294 179.02351 -346.86835 0 1417400 -346.8685 -346.8685 -2.1842499 -4.1588421 -2.9231326 0.52922513 -346.8685 0 1417500 -346.86853 -346.86853 0.9546784 2.7497917 0.29210352 -0.17785999 -346.86853 0 1417600 -346.86853 -346.86853 1.8120446 2.6963119 -0.14212611 2.8819481 -346.86853 0 1417700 -346.86853 -346.86853 0.62704434 0.70270884 0.83323537 0.34518881 -346.86853 0 1417800 -346.86853 -346.86853 0.21509646 0.51094562 0.16429565 -0.029951901 -346.86853 0 1417900 -346.86853 -346.86853 -0.010385465 -0.068222377 0.11657807 -0.079512084 -346.86853 0 1417976 -346.86853 -346.86853 -0.010013442 -0.042977573 -0.0019055851 0.014842831 -346.86853 0 Loop time of 19.3386 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.868352684 -346.868534973 -346.868534973 Force two-norm initial, final = 0.240543 6.24727e-05 Force max component initial, final = 0.219666 5.27388e-05 Final line search alpha, max atom move = 1 5.27388e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.781 | 17.781 | 17.781 | 0.0 | 91.95 Neigh | 0.28533 | 0.28533 | 0.28533 | 0.0 | 1.48 Comm | 0.33895 | 0.33895 | 0.33895 | 0.0 | 1.75 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0017893 | 0.0017893 | 0.0017893 | 0.0 | 0.01 Other | | 0.9312 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1417976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417976 -346.87081 -346.87081 -3.8459709 6.0785278 -0.46718805 -17.149252 -346.87081 0 1418000 -346.87082 -346.87082 0.26850976 0.16828406 1.3035258 -0.66628061 -346.87082 0 1418100 -346.87083 -346.87083 0.4609118 -0.52110496 0.72372432 1.180116 -346.87083 0 1418200 -346.87083 -346.87083 0.072588253 0.39920659 -0.24872033 0.0672785 -346.87083 0 1418300 -346.87083 -346.87083 0.091385098 0.16552803 0.10768188 0.00094538321 -346.87083 0 1418400 -346.87083 -346.87083 -0.013149828 0.069360592 0.083985105 -0.19279518 -346.87083 0 1418500 -346.87083 -346.87083 -0.0022929254 -0.0015121246 -0.0026555853 -0.0027110661 -346.87083 0 1418600 -346.87083 -346.87083 -1.5712251e-05 -0.00027064686 0.0001006538 0.00012285631 -346.87083 0 1418700 -346.87083 -346.87083 -2.9546767e-08 1.2992284e-08 -1.6876696e-08 -8.4755889e-08 -346.87083 0 1418780 -346.87083 -346.87083 -3.5547108e-09 -4.458553e-09 -9.5255623e-09 3.3199829e-09 -346.87083 0 Loop time of 26.1304 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 = -346.870808931 -346.870826409 -346.870826409 Force two-norm initial, final = 0.029411 2.71507e-11 Force max component initial, final = 0.0210437 1.16887e-11 Final line search alpha, max atom move = 1 1.16887e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.465 | 24.465 | 24.465 | 0.0 | 93.63 Neigh | 0.049442 | 0.049442 | 0.049442 | 0.0 | 0.19 Comm | 0.50172 | 0.50172 | 0.50172 | 0.0 | 1.92 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.09 Other | | 1.091 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1418780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418780 -346.89779 -346.89779 -48.635731 72.552589 -6.8467095 -211.61307 -346.89779 0 1418800 -346.89802 -346.89802 -13.058834 -2.0661851 -34.577542 -2.5327741 -346.89802 0 1418900 -346.89804 -346.89804 4.2030872 2.2854556 5.5664202 4.7573857 -346.89804 0 1419000 -346.89804 -346.89804 1.6080768 -1.6625675 3.6417687 2.8450292 -346.89804 0 1419100 -346.89804 -346.89804 0.42608414 0.74911031 0.29146901 0.23767311 -346.89804 0 1419200 -346.89804 -346.89804 -0.030255299 -0.079255319 -0.012999546 0.0014889681 -346.89804 0 1419300 -346.89804 -346.89804 0.018765144 0.03806161 0.02361328 -0.005379458 -346.89804 0 1419400 -346.89804 -346.89804 0.015171168 0.016574418 0.0076387722 0.021300312 -346.89804 0 1419500 -346.89804 -346.89804 -0.0044294887 -0.0050236127 -0.0044774649 -0.0037873884 -346.89804 0 1419502 -346.89804 -346.89804 -0.0016940041 0.0072841164 0.028879678 -0.041245807 -346.89804 0 Loop time of 23.8397 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.897792862 -346.898044239 -346.898044239 Force two-norm initial, final = 0.283897 6.27405e-05 Force max component initial, final = 0.259667 5.06128e-05 Final line search alpha, max atom move = 1 5.06128e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.115 | 22.115 | 22.115 | 0.0 | 92.77 Neigh | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.34 Comm | 0.26192 | 0.26192 | 0.26192 | 0.0 | 1.10 Output | 0.020756 | 0.020756 | 0.020756 | 0.0 | 0.09 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.09 Other | | 1.099 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1419502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419502 -346.94894 -346.94894 -90.848572 135.84874 -11.762795 -396.63166 -346.94894 0 1419600 -346.94979 -346.94979 1.0357739 4.6359622 -1.4838784 -0.044762141 -346.94979 0 1419700 -346.9498 -346.9498 0.041733826 -1.4100559 0.39990434 1.135353 -346.9498 0 1419800 -346.9498 -346.9498 0.22400065 0.59806512 1.3371436 -1.2632067 -346.9498 0 1419900 -346.9498 -346.9498 0.21171674 0.013499177 0.48667484 0.1349762 -346.9498 0 1420000 -346.9498 -346.9498 0.026646795 -0.066124865 0.074469288 0.071595961 -346.9498 0 1420100 -346.9498 -346.9498 0.0024276926 0.019029482 -0.0040359703 -0.0077104338 -346.9498 0 1420157 -346.9498 -346.9498 -0.00013205999 0.00076973934 -0.00057330409 -0.00059261523 -346.9498 0 Loop time of 21.6325 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.94893565 -346.949795625 -346.949795625 Force two-norm initial, final = 0.531436 1.48545e-06 Force max component initial, final = 0.486668 9.44295e-07 Final line search alpha, max atom move = 1 9.44295e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.951 | 19.951 | 19.951 | 0.0 | 92.23 Neigh | 0.44521 | 0.44521 | 0.44521 | 0.0 | 2.06 Comm | 0.38998 | 0.38998 | 0.38998 | 0.0 | 1.80 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.01 Other | | 0.8446 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1420157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420157 -347.02353 -347.02353 -129.78379 194.99134 -14.656116 -569.68661 -347.02353 0 1420200 -347.02522 -347.02522 40.546676 67.27132 18.929021 35.439689 -347.02522 0 1420300 -347.02532 -347.02532 4.3685589 -4.1086983 4.7345188 12.479856 -347.02532 0 1420400 -347.02532 -347.02532 -0.68998528 -0.29702136 -0.63494715 -1.1379873 -347.02532 0 1420500 -347.02532 -347.02532 0.23867217 0.29641501 -0.16347703 0.58307852 -347.02532 0 1420600 -347.02532 -347.02532 -0.009592741 0.071420058 -0.0082988269 -0.091899454 -347.02532 0 1420700 -347.02532 -347.02532 -0.058235507 -0.074493925 -0.10076559 0.00055298932 -347.02532 0 1420800 -347.02532 -347.02532 0.016764036 0.01757679 0.021319879 0.01139544 -347.02532 0 1420900 -347.02532 -347.02532 0.00051929576 0.0012196068 -3.119395e-05 0.00036947444 -347.02532 0 1420943 -347.02532 -347.02532 -8.8589081e-07 -4.6183749e-07 -4.5793192e-07 -1.737903e-06 -347.02532 0 Loop time of 26.1771 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.023527797 -347.02532096 -347.02532096 Force two-norm initial, final = 0.763166 3.22997e-09 Force max component initial, final = 0.69892 2.13225e-09 Final line search alpha, max atom move = 1 2.13225e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.767 | 23.767 | 23.767 | 0.0 | 90.79 Neigh | 0.8348 | 0.8348 | 0.8348 | 0.0 | 3.19 Comm | 0.50281 | 0.50281 | 0.50281 | 0.0 | 1.92 Output | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.08 Modify | 0.042823 | 0.042823 | 0.042823 | 0.0 | 0.16 Other | | 1.009 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1420943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420943 -347.12027 -347.12027 -166.53078 245.93241 -16.234865 -729.28987 -347.12027 0 1421000 -347.12314 -347.12314 13.919127 2.0167345 47.986248 -8.2456019 -347.12314 0 1421100 -347.12324 -347.12324 -1.880236 -1.7966492 -3.339208 -0.50485079 -347.12324 0 1421200 -347.12324 -347.12324 0.43776336 0.52363289 0.036179279 0.75347791 -347.12324 0 1421300 -347.12324 -347.12324 0.033493557 -0.010996237 0.046116723 0.065360186 -347.12324 0 1421400 -347.12324 -347.12324 0.031570397 0.059617659 -0.053905345 0.088998878 -347.12324 0 1421500 -347.12324 -347.12324 0.010269931 0.0051470999 -0.0041368474 0.029799542 -347.12324 0 1421600 -347.12324 -347.12324 -0.011199706 -0.014003535 -0.019360303 -0.00023527841 -347.12324 0 1421700 -347.12324 -347.12324 -9.7818747e-07 6.8935122e-05 -0.00021185211 0.00013998242 -347.12324 0 1421800 -347.12324 -347.12324 -1.804679e-08 5.2774886e-07 -2.9800514e-07 -2.8388408e-07 -347.12324 0 1421844 -347.12324 -347.12324 -1.6471668e-08 -3.2026955e-08 -8.874819e-09 -8.5132289e-09 -347.12324 0 Loop time of 30.0501 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 = -347.120267172 -347.123241475 -347.123241475 Force two-norm initial, final = 0.975437 6.47117e-11 Force max component initial, final = 0.894571 3.92713e-11 Final line search alpha, max atom move = 1 3.92713e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.54 | 27.54 | 27.54 | 0.0 | 91.65 Neigh | 0.83007 | 0.83007 | 0.83007 | 0.0 | 2.76 Comm | 0.53795 | 0.53795 | 0.53795 | 0.0 | 1.79 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0021322 | 0.0021322 | 0.0021322 | 0.0 | 0.01 Other | | 1.14 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1421844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421844 -347.2371 -347.2371 -198.29784 285.61416 -15.957998 -864.54968 -347.2371 0 1421900 -347.2413 -347.2413 -8.5025403 -10.374018 -10.702527 -4.4310764 -347.2413 0 1422000 -347.24138 -347.24138 -1.1515873 -1.2525621 -0.69439776 -1.5078021 -347.24138 0 1422100 -347.24138 -347.24138 1.0192696 -0.02382524 1.6959584 1.3856758 -347.24138 0 1422200 -347.24138 -347.24138 -0.58438084 -0.4865889 -1.1885799 -0.077973705 -347.24138 0 1422300 -347.24138 -347.24138 0.028138046 0.41834153 0.082239367 -0.41616676 -347.24138 0 1422400 -347.24138 -347.24138 -0.0089407498 -0.13765591 -0.068357952 0.17919161 -347.24138 0 1422500 -347.24138 -347.24138 -0.026524661 -0.039563165 -0.031081875 -0.0089289427 -347.24138 0 1422600 -347.24138 -347.24138 3.6276493e-05 -0.0013201103 -0.0010728078 0.0025017476 -347.24138 0 1422700 -347.24138 -347.24138 -0.00050881936 -0.00031721362 -8.7906328e-05 -0.0011213381 -347.24138 0 1422800 -347.24138 -347.24138 0.00012471097 9.3903091e-05 0.00015216214 0.00012806769 -347.24138 0 1422813 -347.24138 -347.24138 5.9036107e-05 4.705928e-05 -2.0118244e-07 0.00013025022 -347.24138 0 Loop time of 32.0801 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.237104217 -347.241381024 -347.241381024 Force two-norm initial, final = 1.15434 1.90682e-07 Force max component initial, final = 1.06025 1.59747e-07 Final line search alpha, max atom move = 1 1.59747e-07 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.148 | 29.148 | 29.148 | 0.0 | 90.86 Neigh | 0.74983 | 0.74983 | 0.74983 | 0.0 | 2.34 Comm | 0.42405 | 0.42405 | 0.42405 | 0.0 | 1.32 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 1.756 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1422813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422813 -347.37092 -347.37092 -222.93074 313.03198 -11.025416 -970.79877 -347.37092 0 1422900 -347.37641 -347.37641 3.4339967 6.4817704 -2.1737918 5.9940116 -347.37641 0 1423000 -347.37644 -347.37644 -0.49512948 -6.5548593 2.9650936 2.1043772 -347.37644 0 1423100 -347.37644 -347.37644 0.92649768 -0.065293795 1.9850676 0.8597192 -347.37644 0 1423200 -347.37644 -347.37644 -0.17197398 -0.37069433 0.12573249 -0.27096011 -347.37644 0 1423300 -347.37644 -347.37644 -0.49720785 -0.21418492 -0.97118441 -0.30625422 -347.37644 0 1423400 -347.37644 -347.37644 -0.15039074 -0.1020239 -0.078340382 -0.27080794 -347.37644 0 1423500 -347.37644 -347.37644 0.078895765 0.087715585 0.096606592 0.052365117 -347.37644 0 1423600 -347.37644 -347.37644 -0.0075749745 -0.0035497085 -0.00022774108 -0.018947474 -347.37644 0 1423700 -347.37644 -347.37644 -0.0050829981 -0.010987812 0.0088981309 -0.013159314 -347.37644 0 1423785 -347.37644 -347.37644 -0.0044348355 -0.0002578711 -0.0024140037 -0.010632632 -347.37644 0 Loop time of 32.2358 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.370920024 -347.376442044 -347.376442044 Force two-norm initial, final = 1.2936 1.71793e-05 Force max component initial, final = 1.19023 1.30374e-05 Final line search alpha, max atom move = 1 1.30374e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.853 | 29.853 | 29.853 | 0.0 | 92.61 Neigh | 0.64147 | 0.64147 | 0.64147 | 0.0 | 1.99 Comm | 0.43678 | 0.43678 | 0.43678 | 0.0 | 1.35 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.018896 | 0.018896 | 0.018896 | 0.0 | 0.06 Other | | 1.286 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1423785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423785 -347.51713 -347.51713 -240.32463 322.42301 -2.4448006 -1040.9521 -347.51713 0 1423800 -347.52266 -347.52266 -13.764211 -20.654335 -5.2035136 -15.434786 -347.52266 0 1423900 -347.5236 -347.5236 3.0722082 -1.5107993 7.7389224 2.9885014 -347.5236 0 1424000 -347.52361 -347.52361 -0.27735549 1.5647576 -2.3909525 -0.0058715221 -347.52361 0 1424100 -347.52361 -347.52361 -0.26016441 -0.85040367 0.5375236 -0.46761314 -347.52361 0 1424200 -347.52361 -347.52361 0.56371058 0.8506295 0.69262833 0.14787389 -347.52361 0 1424300 -347.52361 -347.52361 -0.15322184 -0.10947636 -0.093110496 -0.25707866 -347.52361 0 1424400 -347.52361 -347.52361 -0.088296741 0.026548373 0.036576292 -0.32801489 -347.52361 0 1424461 -347.52361 -347.52361 0.024584775 -0.0086615833 0.019950389 0.062465521 -347.52361 0 Loop time of 22.8836 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.517125163 -347.52361445 -347.52361445 Force two-norm initial, final = 1.38259 8.13023e-05 Force max component initial, final = 1.27586 7.65726e-05 Final line search alpha, max atom move = 1 7.65726e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.775 | 20.775 | 20.775 | 0.0 | 90.79 Neigh | 0.7742 | 0.7742 | 0.7742 | 0.0 | 3.38 Comm | 0.41837 | 0.41837 | 0.41837 | 0.0 | 1.83 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0019844 | 0.0019844 | 0.0019844 | 0.0 | 0.01 Other | | 0.9133 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 1424461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424461 -347.66937 -347.66937 -248.66467 308.22722 9.3577416 -1063.579 -347.66937 0 1424500 -347.67573 -347.67573 -21.167798 -85.396723 9.9221593 11.97117 -347.67573 0 1424600 -347.67629 -347.67629 1.8399046 10.68943 3.5402372 -8.7099529 -347.67629 0 1424700 -347.6763 -347.6763 -0.99934283 -7.0333311 3.256955 0.77834756 -347.6763 0 1424800 -347.67631 -347.67631 1.5600787 4.4990465 -0.83133778 1.0125274 -347.67631 0 1424900 -347.67631 -347.67631 0.068800454 0.02875534 0.2263204 -0.04867438 -347.67631 0 1425000 -347.67631 -347.67631 0.10757608 0.050574456 -0.19346546 0.46561925 -347.67631 0 1425100 -347.67631 -347.67631 -0.014376859 -0.012262533 -0.059039992 0.028171948 -347.67631 0 1425200 -347.67631 -347.67631 0.016209585 0.021428034 0.015572467 0.011628254 -347.67631 0 1425300 -347.67631 -347.67631 0.0013191722 0.0018193735 -0.00093106568 0.0030692088 -347.67631 0 1425400 -347.67631 -347.67631 -2.104299e-05 -2.5599295e-05 -2.1329812e-05 -1.6199864e-05 -347.67631 0 1425500 -347.67631 -347.67631 1.5106211e-07 5.8383877e-07 1.1939887e-06 -1.3246411e-06 -347.67631 0 1425600 -347.67631 -347.67631 3.4889578e-08 2.6882288e-07 1.4098438e-07 -3.0513852e-07 -347.67631 0 1425621 -347.67631 -347.67631 -2.5560556e-08 -1.0185167e-07 -5.9526137e-08 8.4696142e-08 -347.67631 0 Loop time of 38.7366 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.66937168 -347.676305526 -347.676305526 Force two-norm initial, final = 1.40589 1.8035e-10 Force max component initial, final = 1.30319 1.2473e-10 Final line search alpha, max atom move = 1 1.2473e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.322 | 35.322 | 35.322 | 0.0 | 91.19 Neigh | 1.1192 | 1.1192 | 1.1192 | 0.0 | 2.89 Comm | 0.523 | 0.523 | 0.523 | 0.0 | 1.35 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 0.01 Other | | 1.769 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1425621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425621 -347.81933 -347.81933 -242.20639 270.54896 32.977989 -1030.1461 -347.81933 0 1425700 -347.82588 -347.82588 18.612293 11.330523 33.717244 10.789111 -347.82588 0 1425800 -347.82595 -347.82595 -2.8190862 -2.412841 -2.7892745 -3.2551431 -347.82595 0 1425900 -347.82595 -347.82595 -0.42975721 -1.1143437 -0.36386652 0.18893858 -347.82595 0 1426000 -347.82595 -347.82595 -0.065858198 0.0257267 0.042292988 -0.26559428 -347.82595 0 1426100 -347.82595 -347.82595 0.47135118 1.0090008 0.32454199 0.080510743 -347.82595 0 1426200 -347.82595 -347.82595 0.21090064 0.51600051 0.28862861 -0.17192719 -347.82595 0 1426300 -347.82595 -347.82595 -0.12827591 -0.32595545 -0.19289261 0.13402033 -347.82595 0 1426397 -347.82595 -347.82595 -0.034829202 -0.020018965 -0.046491735 -0.037976907 -347.82595 0 Loop time of 25.9272 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.819325599 -347.825951797 -347.825951797 Force two-norm initial, final = 1.3537 9.21524e-05 Force max component initial, final = 1.26183 5.69349e-05 Final line search alpha, max atom move = 1 5.69349e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.773 | 23.773 | 23.773 | 0.0 | 91.69 Neigh | 0.56249 | 0.56249 | 0.56249 | 0.0 | 2.17 Comm | 0.40436 | 0.40436 | 0.40436 | 0.0 | 1.56 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.042892 | 0.042892 | 0.042892 | 0.0 | 0.17 Other | | 1.144 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1426397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426397 -347.95678 -347.95678 -220.15127 205.54697 61.102796 -927.10357 -347.95678 0 1426400 -347.95869 -347.95869 104.37516 -923.4442 200.2629 1036.3068 -347.95869 0 1426500 -347.96219 -347.96219 -11.841795 -28.226145 -24.439917 17.140678 -347.96219 0 1426600 -347.96226 -347.96226 0.44796206 0.41593829 0.48793057 0.44001733 -347.96226 0 1426700 -347.96226 -347.96226 0.92046325 0.52840936 1.0044464 1.228534 -347.96226 0 1426800 -347.96226 -347.96226 -0.33842049 -0.66504483 0.10162676 -0.4518434 -347.96226 0 1426900 -347.96226 -347.96226 0.25620773 0.31946815 0.3266434 0.12251164 -347.96226 0 1427000 -347.96226 -347.96226 -0.12383948 -0.11026814 -0.059703291 -0.201547 -347.96226 0 1427058 -347.96226 -347.96226 -0.06900691 -0.058563036 -0.087394649 -0.061063045 -347.96226 0 Loop time of 22.3736 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.956776107 -347.962261552 -347.962261552 Force two-norm initial, final = 1.21015 0.000150778 Force max component initial, final = 1.13528 0.000106995 Final line search alpha, max atom move = 1 0.000106995 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 90.60 Neigh | 0.95955 | 0.95955 | 0.95955 | 0.0 | 4.29 Comm | 0.34769 | 0.34769 | 0.34769 | 0.0 | 1.55 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.01813 | 0.01813 | 0.01813 | 0.0 | 0.08 Other | | 0.778 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1427058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427058 -348.07058 -348.07058 -181.15372 115.69689 98.148149 -757.3062 -348.07058 0 1427100 -348.07405 -348.07405 -18.149601 -6.7008555 -38.835516 -8.9124318 -348.07405 0 1427200 -348.07428 -348.07428 -2.5887656 -1.7486642 -1.7471833 -4.2704492 -348.07428 0 1427300 -348.07429 -348.07429 0.6366143 0.74390642 0.69122406 0.47471241 -348.07429 0 1427400 -348.07429 -348.07429 -0.38859186 -0.4811905 -0.014652265 -0.66993281 -348.07429 0 1427500 -348.07429 -348.07429 -0.12199922 -0.18808964 -0.10207379 -0.075834245 -348.07429 0 1427600 -348.07429 -348.07429 -0.17446192 -0.095202369 -0.31483497 -0.11334842 -348.07429 0 1427700 -348.07429 -348.07429 0.054173608 0.074113974 0.082127595 0.006279255 -348.07429 0 1427800 -348.07429 -348.07429 -0.015499379 0.013238731 0.030011203 -0.089748071 -348.07429 0 1427900 -348.07429 -348.07429 0.03377449 0.047048142 0.065304574 -0.011029246 -348.07429 0 1428000 -348.07429 -348.07429 0.028366733 0.05667669 0.048019053 -0.019595543 -348.07429 0 1428011 -348.07429 -348.07429 -0.030642415 -0.0086420997 -0.010635121 -0.072650023 -348.07429 0 Loop time of 32.0803 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.070578218 -348.074289501 -348.074289501 Force two-norm initial, final = 0.983138 9.08676e-05 Force max component initial, final = 0.927129 8.89551e-05 Final line search alpha, max atom move = 1 8.89551e-05 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.135 | 29.135 | 29.135 | 0.0 | 90.82 Neigh | 0.99947 | 0.99947 | 0.99947 | 0.0 | 3.12 Comm | 0.64831 | 0.64831 | 0.64831 | 0.0 | 2.02 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0027468 | 0.0027468 | 0.0027468 | 0.0 | 0.01 Other | | 1.294 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 1428011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428011 -348.15046 -348.15046 -126.42124 4.6171671 139.13312 -523.014 -348.15046 0 1428100 -348.15225 -348.15225 2.3657824 1.9817983 6.6347875 -1.5192387 -348.15225 0 1428200 -348.15228 -348.15228 -1.3563429 1.0602044 -1.9650765 -3.1641568 -348.15228 0 1428300 -348.15228 -348.15228 -2.278247 -1.5671603 -0.16593047 -5.1016504 -348.15228 0 1428400 -348.15228 -348.15228 0.033549417 0.10797056 -0.017364608 0.010042301 -348.15228 0 1428500 -348.15228 -348.15228 0.026039401 0.044615907 0.040769449 -0.0072671527 -348.15228 0 1428600 -348.15228 -348.15228 0.015500925 0.014749805 0.020486319 0.011266651 -348.15228 0 1428700 -348.15228 -348.15228 0.0025209438 0.0073002588 -0.00039196215 0.00065453468 -348.15228 0 1428800 -348.15228 -348.15228 1.794341e-07 -3.163297e-07 9.971492e-07 -1.4251721e-07 -348.15228 0 1428805 -348.15228 -348.15228 -4.669964e-08 2.3524149e-07 -5.0266432e-07 1.2732391e-07 -348.15228 0 Loop time of 26.5627 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.15046172 -348.152280069 -348.152280069 Force two-norm initial, final = 0.688985 3.38837e-09 Force max component initial, final = 0.640165 7.29603e-10 Final line search alpha, max atom move = 1 7.29603e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.935 | 23.935 | 23.935 | 0.0 | 90.11 Neigh | 0.74928 | 0.74928 | 0.74928 | 0.0 | 2.82 Comm | 0.51228 | 0.51228 | 0.51228 | 0.0 | 1.93 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 1.363 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 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 : 1428805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428805 -348.18948 -348.18948 -60.695253 -114.04703 180.77606 -248.81478 -348.18948 0 1428900 -348.18993 -348.18993 2.7243716 -3.4095972 16.934137 -5.3514249 -348.18993 0 1429000 -348.18994 -348.18994 2.6716912 0.39889222 1.6986942 5.917487 -348.18994 0 1429100 -348.18994 -348.18994 0.53732861 3.7447547 -0.63917334 -1.4935955 -348.18994 0 1429200 -348.18994 -348.18994 -0.3195192 0.53032751 0.53810899 -2.0269941 -348.18994 0 1429300 -348.18994 -348.18994 -0.19050432 -0.32806706 -0.082344393 -0.16110151 -348.18994 0 1429400 -348.18994 -348.18994 -0.10133027 -0.16560779 0.31349126 -0.45187427 -348.18994 0 1429500 -348.18994 -348.18994 -0.0081270888 -0.072397723 -0.03305518 0.081071637 -348.18994 0 1429600 -348.18994 -348.18994 0.003815962 -0.0012294273 0.010310603 0.0023667104 -348.18994 0 1429700 -348.18994 -348.18994 -0.001702019 -0.0016012945 -0.0024681798 -0.0010365825 -348.18994 0 1429800 -348.18994 -348.18994 0.0011912758 0.0017568978 0.00046783956 0.0013490902 -348.18994 0 1429900 -348.18994 -348.18994 -0.00019880748 -0.00024036193 -0.00021136256 -0.00014469795 -348.18994 0 1429937 -348.18994 -348.18994 6.4229461e-09 -4.0391546e-08 3.0752567e-08 2.8907817e-08 -348.18994 0 Loop time of 37.1736 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.189479093 -348.189944556 -348.189944556 Force two-norm initial, final = 0.412542 2.47589e-10 Force max component initial, final = 0.304506 5.17953e-11 Final line search alpha, max atom move = 1 5.17953e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.479 | 34.479 | 34.479 | 0.0 | 92.75 Neigh | 0.51899 | 0.51899 | 0.51899 | 0.0 | 1.40 Comm | 0.5251 | 0.5251 | 0.5251 | 0.0 | 1.41 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.01 Other | | 1.647 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429937 -348.18612 -348.18612 4.1680943 -232.48847 216.76808 28.224673 -348.18612 0 1430000 -348.18621 -348.18621 0.69617705 2.2375599 1.018289 -1.1673177 -348.18621 0 1430100 -348.18621 -348.18621 -0.34405703 0.2122153 0.030967327 -1.2753537 -348.18621 0 1430200 -348.18621 -348.18621 0.12030401 0.011261564 0.15051468 0.1991358 -348.18621 0 1430300 -348.18621 -348.18621 -0.054553758 -0.077967839 0.010005719 -0.095699154 -348.18621 0 1430375 -348.18621 -348.18621 -0.013311225 -0.017538725 -0.012246225 -0.010148725 -348.18621 0 Loop time of 14.2915 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.186119391 -348.18620971 -348.18620971 Force two-norm initial, final = 0.39167 3.38114e-05 Force max component initial, final = 0.284507 2.14668e-05 Final line search alpha, max atom move = 1 2.14668e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.331 | 13.331 | 13.331 | 0.0 | 93.28 Neigh | 0.19966 | 0.19966 | 0.19966 | 0.0 | 1.40 Comm | 0.2392 | 0.2392 | 0.2392 | 0.0 | 1.67 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.01 Other | | 0.5204 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1430375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430375 -348.14479 -348.14479 67.386242 -327.63274 242.33081 287.46066 -348.14479 0 1430400 -348.14537 -348.14537 12.962771 -16.070898 14.467244 40.491968 -348.14537 0 1430500 -348.14541 -348.14541 -0.91538314 -4.3155054 -2.2531544 3.8225104 -348.14541 0 1430600 -348.14541 -348.14541 -0.014365709 0.2717615 -1.1703064 0.85544773 -348.14541 0 1430700 -348.14541 -348.14541 0.22187696 0.37564829 0.23189072 0.058091867 -348.14541 0 1430800 -348.14541 -348.14541 -0.002967802 -0.003187275 0.011829957 -0.017546088 -348.14541 0 1430900 -348.14541 -348.14541 -0.00017903242 -0.00023388205 -9.1608107e-05 -0.00021160711 -348.14541 0 1431000 -348.14541 -348.14541 -3.6667924e-07 -3.7844605e-08 -5.4026746e-07 -5.2192564e-07 -348.14541 0 1431100 -348.14541 -348.14541 -1.4456409e-08 -1.7499222e-08 -1.1185114e-08 -1.4684892e-08 -348.14541 0 1431106 -348.14541 -348.14541 -3.7079227e-08 9.3650076e-08 -9.5807819e-08 -1.0907994e-07 -348.14541 0 Loop time of 24.1403 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.144788307 -348.145413787 -348.145413787 Force two-norm initial, final = 0.619402 2.11929e-10 Force max component initial, final = 0.400941 1.33478e-10 Final line search alpha, max atom move = 1 1.33478e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 90.97 Neigh | 0.41595 | 0.41595 | 0.41595 | 0.0 | 1.72 Comm | 0.54549 | 0.54549 | 0.54549 | 0.0 | 2.26 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0016739 | 0.0016739 | 0.0016739 | 0.0 | 0.01 Other | | 1.216 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1431106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431106 -348.0745 -348.0745 112.25721 -400.95675 253.92266 483.8057 -348.0745 0 1431200 -348.07606 -348.07606 9.8536262 9.0357386 3.7388523 16.786288 -348.07606 0 1431300 -348.07608 -348.07608 -3.5456815 -5.3195564 -6.1976783 0.88019011 -348.07608 0 1431400 -348.07608 -348.07608 -0.26939554 -0.064218069 -1.3896431 0.64567455 -348.07608 0 1431500 -348.07608 -348.07608 0.076523712 -0.058139539 -0.018001756 0.30571243 -348.07608 0 1431600 -348.07608 -348.07608 -0.058987962 -0.07199965 0.015204934 -0.12016917 -348.07608 0 1431700 -348.07608 -348.07608 -0.0041433455 -0.0060724305 -0.024540987 0.018183381 -348.07608 0 1431800 -348.07608 -348.07608 -0.00033725152 0.0001764541 0.0004453321 -0.0016335408 -348.07608 0 1431900 -348.07608 -348.07608 5.7307828e-08 7.4018803e-08 3.3222338e-08 6.4682342e-08 -348.07608 0 1431910 -348.07608 -348.07608 1.0157699e-06 2.1567401e-06 1.4802702e-07 7.4254248e-07 -348.07608 0 Loop time of 26.9729 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 = -348.0744978 -348.076084806 -348.076084806 Force two-norm initial, final = 0.847983 2.8102e-09 Force max component initial, final = 0.5921 2.6406e-09 Final line search alpha, max atom move = 1 2.6406e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.361 | 24.361 | 24.361 | 0.0 | 90.32 Neigh | 0.95858 | 0.95858 | 0.95858 | 0.0 | 3.55 Comm | 0.53531 | 0.53531 | 0.53531 | 0.0 | 1.98 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.01 Other | | 1.116 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 110 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 : 1431910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431910 -347.98629 -347.98629 146.02949 -434.07729 252.06056 620.10518 -347.98629 0 1432000 -347.98872 -347.98872 2.2339313 7.9230852 -1.1724575 -0.048833805 -347.98872 0 1432100 -347.98874 -347.98874 0.57139435 -1.0471309 0.48688283 2.2744311 -347.98874 0 1432200 -347.98874 -347.98874 1.1674477 1.3507224 0.94878745 1.2028331 -347.98874 0 1432300 -347.98874 -347.98874 0.086720692 0.39913417 -0.17335262 0.034380523 -347.98874 0 1432400 -347.98874 -347.98874 0.22945428 0.46149597 -0.21342558 0.44029244 -347.98874 0 1432500 -347.98874 -347.98874 -0.013115592 -0.027404948 -0.019757004 0.0078151758 -347.98874 0 1432511 -347.98874 -347.98874 -0.027079135 -0.050876998 -0.058435902 0.028075495 -347.98874 0 Loop time of 20.2797 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 = -347.986291659 -347.988737098 -347.988737098 Force two-norm initial, final = 1.00156 0.000101698 Force max component initial, final = 0.758998 7.15221e-05 Final line search alpha, max atom move = 1 7.15221e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 90.52 Neigh | 0.69179 | 0.69179 | 0.69179 | 0.0 | 3.41 Comm | 0.29152 | 0.29152 | 0.29152 | 0.0 | 1.44 Output | 0.01653 | 0.01653 | 0.01653 | 0.0 | 0.08 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.01 Other | | 0.9219 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1432511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432511 -347.89103 -347.89103 160.88755 -433.27417 236.81539 679.12142 -347.89103 0 1432600 -347.89385 -347.89385 7.1172385 -24.763181 9.1785476 36.936349 -347.89385 0 1432700 -347.89387 -347.89387 -0.58608658 -12.799975 0.047335265 10.99438 -347.89387 0 1432800 -347.89387 -347.89387 -0.075602227 0.99258829 -1.9653424 0.74594739 -347.89387 0 1432900 -347.89388 -347.89388 0.068736057 0.23750215 0.22805877 -0.25935274 -347.89388 0 1433000 -347.89388 -347.89388 0.035217304 0.087000743 0.10487058 -0.086219414 -347.89388 0 1433100 -347.89388 -347.89388 0.035322295 0.026752376 0.052139823 0.027074687 -347.89388 0 1433200 -347.89388 -347.89388 0.0049957266 0.013486086 0.006073527 -0.0045724331 -347.89388 0 1433300 -347.89388 -347.89388 1.0853178e-05 1.5738937e-05 1.9354903e-05 -2.5343072e-06 -347.89388 0 1433400 -347.89388 -347.89388 1.8125596e-09 1.0084692e-08 1.1097327e-08 -1.5744341e-08 -347.89388 0 1433486 -347.89388 -347.89388 1.4048423e-08 -2.6141774e-09 2.8240532e-08 1.6518916e-08 -347.89388 0 Loop time of 32.8024 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.891032822 -347.893875705 -347.893875705 Force two-norm initial, final = 1.0561 4.09481e-11 Force max component initial, final = 0.831362 3.45715e-11 Final line search alpha, max atom move = 1 3.45715e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.642 | 29.642 | 29.642 | 0.0 | 90.37 Neigh | 1.2021 | 1.2021 | 1.2021 | 0.0 | 3.66 Comm | 0.60847 | 0.60847 | 0.60847 | 0.0 | 1.85 Output | 0.01669 | 0.01669 | 0.01669 | 0.0 | 0.05 Modify | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.12 Other | | 1.294 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433486 -347.79794 -347.79794 160.43069 -404.70265 211.45918 674.53556 -347.79794 0 1433500 -347.80022 -347.80022 -17.730538 -15.338285 8.9889244 -46.842253 -347.80022 0 1433600 -347.80064 -347.80064 -14.336745 -54.828963 -30.499907 42.318636 -347.80064 0 1433700 -347.80067 -347.80067 3.8990009 9.2817091 4.9183177 -2.503024 -347.80067 0 1433800 -347.80067 -347.80067 -0.067818409 -1.1777154 0.88494208 0.089318133 -347.80067 0 1433900 -347.80067 -347.80067 0.010913229 0.028462831 0.035389247 -0.03111239 -347.80067 0 1434000 -347.80067 -347.80067 -0.05793533 -0.011283315 -0.054537908 -0.10798477 -347.80067 0 1434100 -347.80067 -347.80067 0.029381467 -0.0037128314 0.039304356 0.052552876 -347.80067 0 1434200 -347.80067 -347.80067 0.0018543089 0.014514012 0.0056001246 -0.01455121 -347.80067 0 1434300 -347.80067 -347.80067 -0.0015367135 -0.00011570917 -0.0010187346 -0.0034756969 -347.80067 0 1434400 -347.80067 -347.80067 -0.00029669504 0.00073312376 0.0012699009 -0.0028931098 -347.80067 0 1434500 -347.80067 -347.80067 5.6366455e-06 3.0086263e-05 1.962429e-05 -3.2800616e-05 -347.80067 0 1434600 -347.80067 -347.80067 -9.5541336e-07 -2.7661641e-06 8.089454e-07 -9.0902135e-07 -347.80067 0 1434602 -347.80067 -347.80067 -1.2232531e-08 -2.4023223e-07 -2.6574232e-07 4.6927696e-07 -347.80067 0 Loop time of 37.2361 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.797942559 -347.800669971 -347.800669971 Force two-norm initial, final = 1.02549 1.67653e-09 Force max component initial, final = 0.825892 5.74513e-10 Final line search alpha, max atom move = 1 5.74513e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.913 | 33.913 | 33.913 | 0.0 | 91.07 Neigh | 1.1411 | 1.1411 | 1.1411 | 0.0 | 3.06 Comm | 0.61215 | 0.61215 | 0.61215 | 0.0 | 1.64 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.06 Other | | 1.546 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 116 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 : 1434602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434602 -347.71422 -347.71422 146.63421 -354.53031 179.24372 615.18921 -347.71422 0 1434700 -347.71643 -347.71643 1.9513275 1.4553603 2.6707836 1.7278384 -347.71643 0 1434800 -347.71644 -347.71644 1.0624289 1.640726 -0.36101374 1.9075744 -347.71644 0 1434900 -347.71644 -347.71644 -0.70632013 -0.96967788 -0.049085328 -1.1001972 -347.71644 0 1435000 -347.71644 -347.71644 -0.039973456 -0.13635511 -0.096243015 0.11267775 -347.71644 0 1435100 -347.71644 -347.71644 0.016418326 0.082258577 0.063267722 -0.096271322 -347.71644 0 1435200 -347.71644 -347.71644 -0.0021454161 -0.035926525 -0.00077252127 0.030262798 -347.71644 0 1435300 -347.71644 -347.71644 -0.00059212277 0.00093271762 -0.0064509569 0.0037418709 -347.71644 0 1435400 -347.71644 -347.71644 1.0906962e-05 1.2733885e-05 1.0733634e-05 9.2533671e-06 -347.71644 0 1435500 -347.71644 -347.71644 1.619418e-07 7.0151828e-08 1.2250465e-07 2.9316894e-07 -347.71644 0 1435575 -347.71644 -347.71644 3.3664212e-09 1.2877649e-08 3.7162457e-09 -6.4946312e-09 -347.71644 0 Loop time of 32.1144 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.714218383 -347.71644005 -347.71644005 Force two-norm initial, final = 0.922377 1.86279e-11 Force max component initial, final = 0.753363 1.5776e-11 Final line search alpha, max atom move = 1 1.5776e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.671 | 29.671 | 29.671 | 0.0 | 92.39 Neigh | 0.52745 | 0.52745 | 0.52745 | 0.0 | 1.64 Comm | 0.66416 | 0.66416 | 0.66416 | 0.0 | 2.07 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.063666 | 0.063666 | 0.063666 | 0.0 | 0.20 Other | | 1.187 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1435575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435575 -347.64513 -347.64513 121.57265 -285.74607 140.84956 509.61447 -347.64513 0 1435600 -347.64651 -347.64651 -14.877447 6.9169068 -25.132404 -26.416843 -347.64651 0 1435700 -347.64664 -347.64664 -8.4281295 -6.2613865 -12.483635 -6.5393672 -347.64664 0 1435800 -347.64665 -347.64665 -0.18135023 -0.35528194 -0.29776464 0.1089959 -347.64665 0 1435900 -347.64665 -347.64665 0.14612487 0.39447613 0.41323601 -0.36933751 -347.64665 0 1436000 -347.64665 -347.64665 -0.016975175 0.099914869 0.20891081 -0.3597512 -347.64665 0 1436100 -347.64665 -347.64665 0.12699149 0.023792198 -0.089382746 0.44656501 -347.64665 0 1436200 -347.64665 -347.64665 -0.11728462 -0.17598162 -0.12769069 -0.048181541 -347.64665 0 1436272 -347.64665 -347.64665 -0.018813669 -0.028689199 -0.033306509 0.0055547005 -347.64665 0 Loop time of 23.3122 on 1 procs for 697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.645128721 -347.646649413 -347.646649413 Force two-norm initial, final = 0.75747 5.84019e-05 Force max component initial, final = 0.62418 4.07962e-05 Final line search alpha, max atom move = 1 4.07962e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.237 | 21.237 | 21.237 | 0.0 | 91.10 Neigh | 0.60146 | 0.60146 | 0.60146 | 0.0 | 2.58 Comm | 0.36094 | 0.36094 | 0.36094 | 0.0 | 1.55 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0020878 | 0.0020878 | 0.0020878 | 0.0 | 0.01 Other | | 1.11 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 1436272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436272 -347.59425 -347.59425 91.136277 -207.0781 101.3509 379.13603 -347.59425 0 1436300 -347.59501 -347.59501 -14.82965 -14.976125 -13.631833 -15.880993 -347.59501 0 1436400 -347.59509 -347.59509 1.3058473 1.649827 1.2914784 0.97623661 -347.59509 0 1436500 -347.59509 -347.59509 -0.47331782 -0.55476054 0.26281824 -1.1280112 -347.59509 0 1436600 -347.59509 -347.59509 0.17043564 0.8441926 0.76810826 -1.100994 -347.59509 0 1436700 -347.59509 -347.59509 -0.051397788 -0.2381931 -0.11093967 0.19493941 -347.59509 0 1436800 -347.59509 -347.59509 -0.13770786 -0.12758311 -0.095781395 -0.18975907 -347.59509 0 1436851 -347.59509 -347.59509 -0.033725879 0.019291992 -0.0083759985 -0.11209363 -347.59509 0 Loop time of 19.552 on 1 procs for 579 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.594254231 -347.595089507 -347.595089507 Force two-norm initial, final = 0.559382 0.000142207 Force max component initial, final = 0.464434 0.000137306 Final line search alpha, max atom move = 1 0.000137306 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 90.11 Neigh | 0.83711 | 0.83711 | 0.83711 | 0.0 | 4.28 Comm | 0.31109 | 0.31109 | 0.31109 | 0.0 | 1.59 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017219 | 0.0017219 | 0.0017219 | 0.0 | 0.01 Other | | 0.7838 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1436851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436851 -347.56388 -347.56388 53.795407 -122.46579 58.688683 225.16333 -347.56388 0 1436900 -347.56418 -347.56418 11.651583 11.492543 14.412785 9.0494214 -347.56418 0 1437000 -347.56419 -347.56419 0.63724473 0.22968848 0.96814934 0.71389636 -347.56419 0 1437100 -347.56419 -347.56419 0.36768117 -0.22418955 1.4642526 -0.13701954 -347.56419 0 1437200 -347.56419 -347.56419 0.039599936 0.23000207 0.0088749104 -0.12007717 -347.56419 0 1437275 -347.56419 -347.56419 0.004507305 -0.081632596 0.08452061 0.0106339 -347.56419 0 Loop time of 14.3498 on 1 procs for 424 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.563883213 -347.56419029 -347.56419029 Force two-norm initial, final = 0.331874 0.000150058 Force max component initial, final = 0.27585 0.000103548 Final line search alpha, max atom move = 1 0.000103548 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.943 | 12.943 | 12.943 | 0.0 | 90.20 Neigh | 0.48335 | 0.48335 | 0.48335 | 0.0 | 3.37 Comm | 0.26221 | 0.26221 | 0.26221 | 0.0 | 1.83 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.01 Other | | 0.6594 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1437275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437275 -347.55528 -347.55528 16.754252 -34.566274 18.602257 66.226774 -347.55528 0 1437300 -347.55531 -347.55531 -3.4655089 -4.347712 -9.6339922 3.5851776 -347.55531 0 1437400 -347.55531 -347.55531 0.11659333 0.83913369 -0.99184528 0.50249159 -347.55531 0 1437500 -347.55531 -347.55531 0.089250289 0.73634518 -1.0529068 0.58431252 -347.55531 0 1437600 -347.55531 -347.55531 -0.38531728 -0.23722742 -0.10890354 -0.80982089 -347.55531 0 1437700 -347.55531 -347.55531 -0.028884222 0.024980378 0.0050168974 -0.11664994 -347.55531 0 1437800 -347.55531 -347.55531 0.027548849 0.013937068 0.040296082 0.028413399 -347.55531 0 1437880 -347.55531 -347.55531 0.0024227071 0.00064923601 0.00025429711 0.0063645883 -347.55531 0 Loop time of 19.7961 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.555276592 -347.555313547 -347.555313547 Force two-norm initial, final = 0.0982899 9.92698e-06 Force max component initial, final = 0.0811392 7.79766e-06 Final line search alpha, max atom move = 1 7.79766e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.535 | 18.535 | 18.535 | 0.0 | 93.63 Neigh | 0.1152 | 0.1152 | 0.1152 | 0.0 | 0.58 Comm | 0.3104 | 0.3104 | 0.3104 | 0.0 | 1.57 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.01 Other | | 0.8331 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1437880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437880 -347.56877 -347.56877 -23.199222 52.963626 -24.884668 -97.676624 -347.56877 0 1437900 -347.56882 -347.56882 5.2991094 35.102558 0.81750463 -20.022735 -347.56882 0 1438000 -347.56883 -347.56883 0.037595064 0.59646699 2.2682825 -2.7519643 -347.56883 0 1438100 -347.56883 -347.56883 0.26610113 0.46664149 -0.039143018 0.37080491 -347.56883 0 1438200 -347.56883 -347.56883 0.032042616 0.031929786 -0.1061786 0.17037667 -347.56883 0 1438300 -347.56883 -347.56883 -0.013639616 -0.050472848 -0.020437737 0.029991736 -347.56883 0 1438400 -347.56883 -347.56883 0.0098158755 -0.13958443 -0.10200121 0.27103326 -347.56883 0 1438500 -347.56883 -347.56883 -0.028193209 -0.055070757 -0.013927176 -0.015581695 -347.56883 0 1438588 -347.56883 -347.56883 0.048792434 0.055683957 0.051179394 0.039513949 -347.56883 0 Loop time of 23.3023 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.568766061 -347.568833315 -347.568833315 Force two-norm initial, final = 0.144324 0.000104725 Force max component initial, final = 0.119673 6.82199e-05 Final line search alpha, max atom move = 1 6.82199e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.733 | 21.733 | 21.733 | 0.0 | 93.27 Neigh | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.62 Comm | 0.24798 | 0.24798 | 0.24798 | 0.0 | 1.06 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.0020578 | 0.0020578 | 0.0020578 | 0.0 | 0.01 Other | | 1.175 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1438588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438588 -347.60379 -347.60379 -60.784224 136.70101 -65.729399 -253.32428 -347.60379 0 1438600 -347.60411 -347.60411 9.8927252 -23.042191 40.864601 11.855766 -347.60411 0 1438700 -347.60418 -347.60418 1.7706005 2.5543401 1.6542948 1.1031664 -347.60418 0 1438800 -347.60418 -347.60418 0.10556252 0.050663561 0.44363261 -0.1776086 -347.60418 0 1438900 -347.60418 -347.60418 0.24844276 0.64455451 0.81114935 -0.71037557 -347.60418 0 1439000 -347.60418 -347.60418 0.011113167 0.030030199 -0.0031433073 0.0064526104 -347.60418 0 1439100 -347.60418 -347.60418 0.0021237458 0.0012720954 0.0038827057 0.0012164364 -347.60418 0 1439200 -347.60418 -347.60418 -0.0061802245 -0.0062548341 -0.0070733079 -0.0052125315 -347.60418 0 1439300 -347.60418 -347.60418 -0.00038672871 -0.00041818034 -0.00036202165 -0.00037998415 -347.60418 0 1439400 -347.60418 -347.60418 -2.2882994e-08 2.8622429e-06 2.2979103e-06 -5.2288021e-06 -347.60418 0 1439500 -347.60418 -347.60418 -3.5032123e-09 -6.1321474e-09 -1.0017147e-09 -3.3757747e-09 -347.60418 0 1439504 -347.60418 -347.60418 -2.8059852e-09 -9.9168282e-10 -5.7348146e-09 -1.6914582e-09 -347.60418 0 Loop time of 30.0326 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.603793353 -347.604182942 -347.604182942 Force two-norm initial, final = 0.372435 1.142e-11 Force max component initial, final = 0.310363 7.02596e-12 Final line search alpha, max atom move = 1 7.02596e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.855 | 27.855 | 27.855 | 0.0 | 92.75 Neigh | 0.26153 | 0.26153 | 0.26153 | 0.0 | 0.87 Comm | 0.54742 | 0.54742 | 0.54742 | 0.0 | 1.82 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.002686 | 0.002686 | 0.002686 | 0.0 | 0.01 Other | | 1.366 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 1439504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439504 -347.65887 -347.65887 -94.612645 217.84424 -105.6586 -396.02358 -347.65887 0 1439600 -347.6598 -347.6598 3.3054116 5.559099 3.5626009 0.79453504 -347.6598 0 1439700 -347.65981 -347.65981 -2.6195186 -4.0078906 -2.4236374 -1.4270277 -347.65981 0 1439800 -347.65981 -347.65981 0.42161473 0.12519254 -0.48260877 1.6222604 -347.65981 0 1439900 -347.65981 -347.65981 0.072142541 0.30156615 0.11176186 -0.19690039 -347.65981 0 1440000 -347.65981 -347.65981 -0.00017752789 0.0023783188 0.0053252844 -0.0082361868 -347.65981 0 1440100 -347.65981 -347.65981 0.00011698463 0.00091195716 -0.0016455149 0.0010845116 -347.65981 0 1440200 -347.65981 -347.65981 2.1244369e-07 -2.5398829e-06 2.9544745e-06 2.2273946e-07 -347.65981 0 1440297 -347.65981 -347.65981 -3.3802241e-09 1.6005266e-08 -1.4776098e-08 -1.136984e-08 -347.65981 0 Loop time of 26.4356 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.65886592 -347.659809215 -347.659809215 Force two-norm initial, final = 0.585 4.3149e-11 Force max component initial, final = 0.485164 1.96032e-11 Final line search alpha, max atom move = 1 1.96032e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.207 | 24.207 | 24.207 | 0.0 | 91.57 Neigh | 0.66565 | 0.66565 | 0.66565 | 0.0 | 2.52 Comm | 0.46334 | 0.46334 | 0.46334 | 0.0 | 1.75 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.002233 | 0.002233 | 0.002233 | 0.0 | 0.01 Other | | 1.097 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 1440297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440297 -347.7314 -347.7314 -121.92167 289.7089 -141.47815 -513.99574 -347.7314 0 1440300 -347.73167 -347.73167 16.348172 -250.43124 369.48289 -70.007134 -347.73167 0 1440400 -347.733 -347.733 -6.3921215 -11.629831 -4.8902199 -2.6563133 -347.733 0 1440500 -347.73302 -347.73302 -0.5919881 -1.8972458 2.6736649 -2.5523834 -347.73302 0 1440600 -347.73302 -347.73302 -0.76320996 -0.44681804 -1.6864666 -0.15634525 -347.73302 0 1440700 -347.73302 -347.73302 -0.067213058 -0.039565172 -0.086919118 -0.075154884 -347.73302 0 1440800 -347.73302 -347.73302 0.026793155 0.043175377 0.0016875083 0.03551658 -347.73302 0 1440900 -347.73302 -347.73302 -0.00054760129 0.023881012 -0.0069131588 -0.018610657 -347.73302 0 1441000 -347.73302 -347.73302 0.00054797387 0.0026511313 -0.00783207 0.0068248603 -347.73302 0 1441100 -347.73302 -347.73302 -4.4984889e-07 -3.7161558e-07 -4.6002537e-07 -5.1790573e-07 -347.73302 0 1441200 -347.73302 -347.73302 4.1168624e-10 2.9198759e-08 8.4760704e-09 -3.643977e-08 -347.73302 0 1441216 -347.73302 -347.73302 -1.3613662e-08 -1.1396435e-08 9.6759371e-09 -3.912049e-08 -347.73302 0 Loop time of 30.7583 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.731402696 -347.733020135 -347.733020135 Force two-norm initial, final = 0.764491 5.25091e-11 Force max component initial, final = 0.629619 4.79243e-11 Final line search alpha, max atom move = 1 4.79243e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.079 | 28.079 | 28.079 | 0.0 | 91.29 Neigh | 0.87335 | 0.87335 | 0.87335 | 0.0 | 2.84 Comm | 0.45167 | 0.45167 | 0.45167 | 0.0 | 1.47 Output | 0.016725 | 0.016725 | 0.016725 | 0.0 | 0.05 Modify | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 0.01 Other | | 1.334 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 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 : 1441216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441216 -347.81744 -347.81744 -144.12445 347.86068 -176.27381 -603.96023 -347.81744 0 1441300 -347.81966 -347.81966 -3.4014879 4.5044649 0.49299844 -15.201927 -347.81966 0 1441400 -347.8197 -347.8197 0.32450613 1.7893013 0.96685536 -1.7826383 -347.8197 0 1441500 -347.8197 -347.8197 1.1390661 2.2706506 1.6548126 -0.50826487 -347.8197 0 1441600 -347.8197 -347.8197 -0.16572555 -0.22093204 -0.21445251 -0.061792078 -347.8197 0 1441700 -347.8197 -347.8197 -0.16552067 -0.40576145 -0.26491314 0.17411258 -347.8197 0 1441800 -347.8197 -347.8197 0.011343207 0.017332288 0.014512753 0.0021845796 -347.8197 0 1441821 -347.8197 -347.8197 0.0067646121 0.0080691483 0.0076325787 0.0045921092 -347.8197 0 Loop time of 20.7161 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.817435827 -347.819702145 -347.819702145 Force two-norm initial, final = 0.905358 1.931e-05 Force max component initial, final = 0.739713 9.87901e-06 Final line search alpha, max atom move = 1 9.87901e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.5 | 18.5 | 18.5 | 0.0 | 89.30 Neigh | 0.90419 | 0.90419 | 0.90419 | 0.0 | 4.36 Comm | 0.45826 | 0.45826 | 0.45826 | 0.0 | 2.21 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.001754 | 0.001754 | 0.001754 | 0.0 | 0.01 Other | | 0.8518 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1441821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441821 -347.91133 -347.91133 -154.10875 390.72507 -205.15726 -647.89407 -347.91133 0 1441900 -347.91394 -347.91394 -6.0074653 15.408997 -4.3670944 -29.064299 -347.91394 0 1442000 -347.91401 -347.91401 -3.9026323 -11.945598 -0.031631618 0.26933318 -347.91401 0 1442100 -347.91402 -347.91402 0.29648489 -0.30239581 -0.032889591 1.2247401 -347.91402 0 1442200 -347.91402 -347.91402 -0.15909769 -0.21853393 -0.060424584 -0.19833456 -347.91402 0 1442300 -347.91402 -347.91402 -0.021530354 0.001518465 -0.0073220254 -0.058787502 -347.91402 0 1442400 -347.91402 -347.91402 0.020349802 0.023548581 0.040231351 -0.0027305267 -347.91402 0 1442500 -347.91402 -347.91402 0.0030607887 -0.008606129 0.011432698 0.0063557969 -347.91402 0 1442600 -347.91402 -347.91402 0.0002248289 0.0030218574 -0.00014245681 -0.0022049139 -347.91402 0 1442700 -347.91402 -347.91402 -6.2927538e-06 -1.2854135e-05 -2.4963772e-05 1.8939645e-05 -347.91402 0 1442800 -347.91402 -347.91402 5.4585711e-08 2.7348912e-07 -1.2137719e-08 -9.7594263e-08 -347.91402 0 1442900 -347.91402 -347.91402 1.604004e-10 7.5033531e-10 -1.0989158e-09 8.2978168e-10 -347.91402 0 1442975 -347.91402 -347.91402 -9.1466879e-10 -7.3941343e-10 -1.1193822e-09 -8.8521076e-10 -347.91402 0 Loop time of 38.4599 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.911333646 -347.91401575 -347.91401575 Force two-norm initial, final = 0.986683 2.87124e-12 Force max component initial, final = 0.793387 1.37071e-12 Final line search alpha, max atom move = 1 1.37071e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.246 | 35.246 | 35.246 | 0.0 | 91.64 Neigh | 0.98642 | 0.98642 | 0.98642 | 0.0 | 2.56 Comm | 0.77812 | 0.77812 | 0.77812 | 0.0 | 2.02 Output | 0.02094 | 0.02094 | 0.02094 | 0.0 | 0.05 Modify | 0.0032487 | 0.0032487 | 0.0032487 | 0.0 | 0.01 Other | | 1.425 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 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 : 1442975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442975 -348.00553 -348.00553 -152.08371 411.7922 -227.60683 -640.4365 -348.00553 0 1443000 -348.00788 -348.00788 5.9434431 2.1689673 21.933045 -6.271683 -348.00788 0 1443100 -348.00822 -348.00822 -4.8534422 -6.6177288 -4.3337572 -3.6088406 -348.00822 0 1443200 -348.00823 -348.00823 -0.43434549 -0.86198646 -1.0627182 0.6216682 -348.00823 0 1443300 -348.00823 -348.00823 0.81243363 0.90054481 0.0079160387 1.52884 -348.00823 0 1443400 -348.00823 -348.00823 -0.090215573 -0.13394969 -0.044118112 -0.092578914 -348.00823 0 1443500 -348.00823 -348.00823 0.0066057594 -0.054766298 0.070414677 0.0041688989 -348.00823 0 1443600 -348.00823 -348.00823 -0.027180485 -0.046571475 0.0052825296 -0.04025251 -348.00823 0 1443700 -348.00823 -348.00823 0.0026747616 0.0039423901 0.0017569085 0.0023249863 -348.00823 0 1443800 -348.00823 -348.00823 -0.00016768792 0.00014790515 0.0001791972 -0.00083016611 -348.00823 0 1443900 -348.00823 -348.00823 2.9559977e-05 2.1169711e-06 -2.3000168e-05 0.00010956313 -348.00823 0 1443961 -348.00823 -348.00823 2.0044138e-06 7.6006923e-07 8.8574946e-07 4.3674226e-06 -348.00823 0 Loop time of 32.8257 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 = -348.005532572 -348.008231827 -348.008231827 Force two-norm initial, final = 0.999224 5.58507e-09 Force max component initial, final = 0.784114 5.34787e-09 Final line search alpha, max atom move = 1 5.34787e-09 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.982 | 29.982 | 29.982 | 0.0 | 91.34 Neigh | 0.7543 | 0.7543 | 0.7543 | 0.0 | 2.30 Comm | 0.61824 | 0.61824 | 0.61824 | 0.0 | 1.88 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0025904 | 0.0025904 | 0.0025904 | 0.0 | 0.01 Other | | 1.468 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1443961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443961 -348.09061 -348.09061 -134.57584 408.45012 -241.36861 -570.80902 -348.09061 0 1444000 -348.09271 -348.09271 18.07908 -30.911681 7.3420553 77.806865 -348.09271 0 1444100 -348.09282 -348.09282 19.839783 34.746236 17.209812 7.5633002 -348.09282 0 1444200 -348.09283 -348.09283 0.5788682 -0.61745729 1.2467002 1.1073617 -348.09283 0 1444300 -348.09283 -348.09283 -0.19075276 -0.094853761 0.096485199 -0.57388973 -348.09283 0 1444400 -348.09283 -348.09283 -0.0036824626 -0.0073385001 -0.012099897 0.0083910094 -348.09283 0 1444456 -348.09283 -348.09283 -4.0480039e-05 -0.0015645123 0.0010322819 0.00041079027 -348.09283 0 Loop time of 17.6843 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.090608633 -348.092828048 -348.092828048 Force two-norm initial, final = 0.931386 9.90484e-06 Force max component initial, final = 0.698745 1.97853e-06 Final line search alpha, max atom move = 1 1.97853e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.907 | 14.907 | 14.907 | 0.0 | 84.30 Neigh | 1.6189 | 1.6189 | 1.6189 | 0.0 | 9.15 Comm | 0.43463 | 0.43463 | 0.43463 | 0.0 | 2.46 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.722 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 1444456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444456 -348.15584 -348.15584 -102.67814 372.50335 -243.95532 -436.58246 -348.15584 0 1444500 -348.15713 -348.15713 -8.0728051 15.829789 -17.313901 -22.734303 -348.15713 0 1444600 -348.15719 -348.15719 -2.2730766 4.691166 -8.8861796 -2.6242162 -348.15719 0 1444700 -348.15719 -348.15719 1.253852 0.19321591 1.4330442 2.1352959 -348.15719 0 1444800 -348.15719 -348.15719 -0.13844451 0.07583038 -0.24475198 -0.24641192 -348.15719 0 1444900 -348.15719 -348.15719 0.053050349 0.63384874 -0.17790098 -0.29679671 -348.15719 0 1445000 -348.15719 -348.15719 0.21595561 0.32489202 0.26190962 0.061065183 -348.15719 0 1445100 -348.15719 -348.15719 0.018269971 -0.028547651 -0.045336583 0.12869415 -348.15719 0 1445200 -348.15719 -348.15719 -0.13516569 -0.29160463 -0.18547339 0.071580938 -348.15719 0 1445300 -348.15719 -348.15719 0.027120359 0.042992176 0.033100128 0.0052687752 -348.15719 0 1445400 -348.15719 -348.15719 0.0033987488 0.0087660806 0.020012943 -0.018582777 -348.15719 0 1445500 -348.15719 -348.15719 0.00068037465 -0.01856804 -0.0035250591 0.024134223 -348.15719 0 1445600 -348.15719 -348.15719 0.00018292099 0.00056455602 0.00055001901 -0.00056581205 -348.15719 0 1445700 -348.15719 -348.15719 0.00024656923 8.1332625e-05 0.0013984648 -0.00074008972 -348.15719 0 1445800 -348.15719 -348.15719 6.6618879e-05 -0.0001580712 0.00027046602 8.7461822e-05 -348.15719 0 1445888 -348.15719 -348.15719 1.5891798e-05 -0.00084140699 -0.0015320554 0.0024211378 -348.15719 0 Loop time of 47.2446 on 1 procs for 1432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.155842618 -348.157192961 -348.157192961 Force two-norm initial, final = 0.779356 3.70476e-06 Force max component initial, final = 0.534354 2.96363e-06 Final line search alpha, max atom move = 1 2.96363e-06 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.387 | 43.387 | 43.387 | 0.0 | 91.84 Neigh | 0.82433 | 0.82433 | 0.82433 | 0.0 | 1.74 Comm | 0.90178 | 0.90178 | 0.90178 | 0.0 | 1.91 Output | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.00 Modify | 0.024376 | 0.024376 | 0.024376 | 0.0 | 0.05 Other | | 2.106 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 81 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445888 -348.19055 -348.19055 -54.497919 305.10694 -234.1049 -234.4958 -348.19055 0 1445900 -348.19093 -348.19093 -12.946052 -6.5224366 -19.917852 -12.397867 -348.19093 0 1446000 -348.191 -348.191 0.27391655 4.1688275 -1.9319338 -1.415144 -348.191 0 1446100 -348.19101 -348.19101 -2.2933333 -3.5801994 -2.107905 -1.1918954 -348.19101 0 1446200 -348.19101 -348.19101 0.19952635 -0.16137182 0.88899987 -0.12904901 -348.19101 0 1446300 -348.19101 -348.19101 0.16463452 0.1763024 0.26459316 0.053008004 -348.19101 0 1446381 -348.19101 -348.19101 -0.023254209 0.058526654 -0.070499064 -0.057790218 -348.19101 0 Loop time of 16.5459 on 1 procs for 493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.190549593 -348.191005798 -348.191005798 Force two-norm initial, final = 0.558072 0.000136821 Force max component initial, final = 0.373394 8.62886e-05 Final line search alpha, max atom move = 1 8.62886e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 91.59 Neigh | 0.49174 | 0.49174 | 0.49174 | 0.0 | 2.97 Comm | 0.27149 | 0.27149 | 0.27149 | 0.0 | 1.64 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0012822 | 0.0012822 | 0.0012822 | 0.0 | 0.01 Other | | 0.6266 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1446381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446381 -348.18637 -348.18637 10.390263 211.08015 -210.2051 30.295741 -348.18637 0 1446400 -348.18644 -348.18644 3.1172456 4.5207417 5.561677 -0.73068203 -348.18644 0 1446500 -348.18645 -348.18645 -0.3672857 -5.8558335 -0.59462229 5.3485987 -348.18645 0 1446600 -348.18645 -348.18645 -0.035486768 -0.31813234 0.064018468 0.14765357 -348.18645 0 1446700 -348.18645 -348.18645 -0.085499449 -0.1491491 -0.14530544 0.037956199 -348.18645 0 1446800 -348.18645 -348.18645 0.048078469 0.12658447 0.029814268 -0.01216333 -348.18645 0 1446900 -348.18645 -348.18645 0.010058694 0.038692681 -0.063714208 0.055197608 -348.18645 0 1446980 -348.18645 -348.18645 -0.022256207 -0.019526394 -0.013982033 -0.033260195 -348.18645 0 Loop time of 19.5267 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.18636548 -348.186449672 -348.186449672 Force two-norm initial, final = 0.367681 5.06576e-05 Force max component initial, final = 0.258308 4.07018e-05 Final line search alpha, max atom move = 1 4.07018e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.981 | 17.981 | 17.981 | 0.0 | 92.08 Neigh | 0.33253 | 0.33253 | 0.33253 | 0.0 | 1.70 Comm | 0.2606 | 0.2606 | 0.2606 | 0.0 | 1.33 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 0.9509 | | | 4.87 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1446980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446980 -348.13955 -348.13955 77.243695 93.912439 -177.10516 314.92381 -348.13955 0 1447000 -348.14016 -348.14016 12.794873 4.6640689 -1.0933232 34.813872 -348.14016 0 1447100 -348.14023 -348.14023 -2.4454846 -6.9182636 7.1538567 -7.5720467 -348.14023 0 1447200 -348.14024 -348.14024 0.36305044 -0.60037607 1.0523793 0.6371481 -348.14024 0 1447300 -348.14024 -348.14024 0.84667694 0.687608 -0.23226152 2.0846844 -348.14024 0 1447400 -348.14024 -348.14024 0.028559612 0.25179775 0.15930229 -0.3254212 -348.14024 0 1447500 -348.14024 -348.14024 0.015776625 -0.01273416 -0.017346053 0.077410088 -348.14024 0 1447600 -348.14024 -348.14024 0.03481441 -0.00014997034 -0.0081721942 0.11276539 -348.14024 0 1447700 -348.14024 -348.14024 -0.083460382 -0.11749498 -0.0096946204 -0.12319154 -348.14024 0 1447800 -348.14024 -348.14024 2.5049937e-05 -0.0063777552 -0.043700212 0.050153117 -348.14024 0 1447900 -348.14024 -348.14024 -0.0025183972 -0.0028223007 0.0026496305 -0.0073825215 -348.14024 0 1448000 -348.14024 -348.14024 -4.1961694e-08 -2.6824025e-06 1.8920649e-07 2.367311e-06 -348.14024 0 1448100 -348.14024 -348.14024 -1.6712486e-07 -1.9254696e-08 1.9964363e-07 -6.817635e-07 -348.14024 0 1448199 -348.14024 -348.14024 7.334032e-10 3.7599572e-10 6.208847e-10 1.2033292e-09 -348.14024 0 Loop time of 39.8515 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139552895 -348.140235892 -348.140235892 Force two-norm initial, final = 0.471843 2.87444e-12 Force max component initial, final = 0.385389 1.47248e-12 Final line search alpha, max atom move = 1 1.47248e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.107 | 37.107 | 37.107 | 0.0 | 93.11 Neigh | 0.44375 | 0.44375 | 0.44375 | 0.0 | 1.11 Comm | 0.58539 | 0.58539 | 0.58539 | 0.0 | 1.47 Output | 0.016812 | 0.016812 | 0.016812 | 0.0 | 0.04 Modify | 0.019119 | 0.019119 | 0.019119 | 0.0 | 0.05 Other | | 1.68 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 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 : 1448199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448199 -348.05235 -348.05235 144.12202 -30.197395 -137.38686 599.9503 -348.05235 0 1448200 -348.05249 -348.05249 -94.764212 -91.18937 -110.7985 -82.304767 -348.05249 0 1448300 -348.05459 -348.05459 -27.921873 -20.144714 -53.438262 -10.182643 -348.05459 0 1448400 -348.0546 -348.0546 -0.65642834 1.5818818 -4.3014952 0.7503284 -348.0546 0 1448500 -348.0546 -348.0546 0.11599235 0.20715162 0.22854763 -0.087722218 -348.0546 0 1448600 -348.0546 -348.0546 -0.083819683 -0.64744296 0.19487831 0.2011056 -348.0546 0 1448700 -348.0546 -348.0546 -0.090350658 -0.25671044 -0.22028776 0.20594623 -348.0546 0 1448800 -348.0546 -348.0546 -0.03623238 0.0021470929 -0.0072773976 -0.10356683 -348.0546 0 1448900 -348.0546 -348.0546 -0.065096567 -0.021166715 -0.017709585 -0.1564134 -348.0546 0 1449000 -348.0546 -348.0546 0.034165963 0.058339466 0.061889641 -0.017731218 -348.0546 0 1449100 -348.0546 -348.0546 0.033219425 0.060899892 0.062504266 -0.023745884 -348.0546 0 1449173 -348.0546 -348.0546 0.021455267 0.01256542 0.011970519 0.039829861 -348.0546 0 Loop time of 32.3213 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.05234833 -348.054601728 -348.054601728 Force two-norm initial, final = 0.784946 5.348e-05 Force max component initial, final = 0.73425 4.87399e-05 Final line search alpha, max atom move = 1 4.87399e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.761 | 29.761 | 29.761 | 0.0 | 92.08 Neigh | 0.72321 | 0.72321 | 0.72321 | 0.0 | 2.24 Comm | 0.47039 | 0.47039 | 0.47039 | 0.0 | 1.46 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 0.01 Other | | 1.363 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52199 ave 52199 max 52199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52199 Ave neighs/atom = 449.991 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 : 1449173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449173 -347.9324 -347.9324 200.71621 -144.26396 -96.530773 842.94337 -347.9324 0 1449200 -347.93625 -347.93625 -8.9999331 -3.7472275 -17.803161 -5.4494107 -347.93625 0 1449300 -347.9367 -347.9367 0.2842329 0.48520187 4.1270344 -3.7595376 -347.9367 0 1449400 -347.9367 -347.9367 -4.8386558 -6.967091 -4.4547818 -3.0940946 -347.9367 0 1449500 -347.9367 -347.9367 0.72525151 0.054927342 0.7037001 1.4171271 -347.9367 0 1449600 -347.9367 -347.9367 -0.17247007 -0.27059059 -0.26280482 0.015985195 -347.9367 0 1449700 -347.9367 -347.9367 0.051265536 0.14161746 -0.12603483 0.13821398 -347.9367 0 1449800 -347.9367 -347.9367 -0.088367583 -0.051285995 -0.12751852 -0.086298237 -347.9367 0 1449900 -347.9367 -347.9367 0.086837249 0.044163615 0.049259366 0.16708877 -347.9367 0 1450000 -347.9367 -347.9367 0.23656851 0.23830362 0.24304894 0.22835297 -347.9367 0 1450100 -347.9367 -347.9367 0.052388584 -0.0069831667 -0.071213466 0.23536239 -347.9367 0 1450200 -347.9367 -347.9367 -0.084918845 -0.135343 -0.10939752 -0.010016019 -347.9367 0 1450300 -347.9367 -347.9367 -0.023532382 -0.039267679 -0.047460113 0.016130645 -347.9367 0 1450400 -347.9367 -347.9367 -0.036853995 -0.054331833 -0.058558247 0.0023280961 -347.9367 0 1450500 -347.9367 -347.9367 -0.030721643 -0.041338584 -0.040738556 -0.01008779 -347.9367 0 1450539 -347.9367 -347.9367 -0.01123176 0.00112637 0.0064363211 -0.041257971 -347.9367 0 Loop time of 45.1242 on 1 procs for 1366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.932400053 -347.936702796 -347.936702796 Force two-norm initial, final = 1.09611 5.14432e-05 Force max component initial, final = 1.03179 5.04927e-05 Final line search alpha, max atom move = 1 5.04927e-05 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.655 | 41.655 | 41.655 | 0.0 | 92.31 Neigh | 0.69882 | 0.69882 | 0.69882 | 0.0 | 1.55 Comm | 0.68876 | 0.68876 | 0.68876 | 0.0 | 1.53 Output | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.00 Modify | 0.024366 | 0.024366 | 0.024366 | 0.0 | 0.05 Other | | 2.056 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52152 ave 52152 max 52152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52152 Ave neighs/atom = 449.586 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 : 1450539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450539 -347.79062 -347.79062 240.93527 -239.03102 -60.287048 1022.1239 -347.79062 0 1450600 -347.79656 -347.79656 -61.204465 -4.1293835 -80.546826 -98.937184 -347.79656 0 1450700 -347.79673 -347.79673 1.7173957 -0.8427055 6.9423431 -0.94745049 -347.79673 0 1450800 -347.79673 -347.79673 -0.1570492 0.38919446 -0.56344173 -0.29690034 -347.79673 0 1450900 -347.79673 -347.79673 -0.0665593 1.3168309 0.23940777 -1.7559166 -347.79673 0 1451000 -347.79673 -347.79673 0.14818569 0.27653099 0.19799289 -0.029966818 -347.79673 0 1451100 -347.79673 -347.79673 -0.083571619 -0.16414671 0.16917535 -0.2557435 -347.79673 0 1451200 -347.79673 -347.79673 -0.019084447 0.039367562 -0.0081757308 -0.088445172 -347.79673 0 1451300 -347.79673 -347.79673 0.023649127 -0.061567505 -0.029724671 0.16223956 -347.79673 0 1451400 -347.79673 -347.79673 0.0049359493 0.0032868478 0.0056498477 0.0058711524 -347.79673 0 1451494 -347.79673 -347.79673 0.0035335998 0.0024321531 -0.00012368529 0.0082923317 -347.79673 0 Loop time of 31.9999 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.79061941 -347.796731335 -347.796731335 Force two-norm initial, final = 1.33764 1.09125e-05 Force max component initial, final = 1.25138 1.01505e-05 Final line search alpha, max atom move = 1 1.01505e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.901 | 28.901 | 28.901 | 0.0 | 90.32 Neigh | 1.032 | 1.032 | 1.032 | 0.0 | 3.22 Comm | 0.4925 | 0.4925 | 0.4925 | 0.0 | 1.54 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.043332 | 0.043332 | 0.043332 | 0.0 | 0.14 Other | | 1.531 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52071 ave 52071 max 52071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52071 Ave neighs/atom = 448.888 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 : 1451494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451494 -347.63844 -347.63844 262.8591 -306.99999 -30.149681 1125.727 -347.63844 0 1451500 -347.64326 -347.64326 12.482364 0.064837542 40.794199 -3.4119448 -347.64326 0 1451600 -347.6456 -347.6456 -11.824587 -5.5524636 -31.763045 1.8417477 -347.6456 0 1451700 -347.64562 -347.64562 0.67105781 0.57200469 0.31114749 1.1300213 -347.64562 0 1451800 -347.64562 -347.64562 -0.4457568 1.4524003 -0.8897805 -1.8998902 -347.64562 0 1451900 -347.64562 -347.64562 -0.10973369 -0.51502853 0.8452292 -0.65940174 -347.64562 0 1452000 -347.64562 -347.64562 -0.086310554 -0.1876118 -0.19979908 0.12847922 -347.64562 0 1452100 -347.64562 -347.64562 -0.010140045 -0.039838724 -0.1267487 0.13616728 -347.64562 0 1452200 -347.64562 -347.64562 0.0093400076 0.0099744421 0.0091749131 0.0088706677 -347.64562 0 1452300 -347.64562 -347.64562 -0.042181866 -0.04823221 -0.04124164 -0.037071747 -347.64562 0 1452400 -347.64562 -347.64562 0.00021072906 0.002461431 0.0018935451 -0.0037227889 -347.64562 0 1452500 -347.64562 -347.64562 -0.00061013483 0.0025503054 0.00083893695 -0.0052196468 -347.64562 0 1452600 -347.64562 -347.64562 -1.8414611e-05 -0.00025385713 -0.00026217403 0.00046078732 -347.64562 0 1452700 -347.64562 -347.64562 -3.8783664e-08 -2.896022e-07 1.8647635e-07 -1.3225145e-08 -347.64562 0 1452800 -347.64562 -347.64562 -2.7155284e-09 -1.1741496e-08 1.572307e-09 2.0226034e-09 -347.64562 0 1452900 -347.64562 -347.64562 1.1520827e-08 3.5852714e-08 1.5938145e-08 -1.7228379e-08 -347.64562 0 1452934 -347.64562 -347.64562 2.1950354e-09 6.9334931e-10 -2.5744869e-09 8.4662437e-09 -347.64562 0 Loop time of 47.4277 on 1 procs for 1440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.63843669 -347.645617027 -347.645617027 Force two-norm initial, final = 1.48332 1.12483e-11 Force max component initial, final = 1.37859 1.03662e-11 Final line search alpha, max atom move = 1 1.03662e-11 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.754 | 43.754 | 43.754 | 0.0 | 92.25 Neigh | 0.75782 | 0.75782 | 0.75782 | 0.0 | 1.60 Comm | 0.69844 | 0.69844 | 0.69844 | 0.0 | 1.47 Output | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.00 Modify | 0.004019 | 0.004019 | 0.004019 | 0.0 | 0.01 Other | | 2.212 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1452934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452934 -347.48601 -347.48601 268.90584 -341.01351 -6.9732022 1154.7042 -347.48601 0 1453000 -347.49317 -347.49317 5.4394345 4.1004833 5.2577937 6.9600264 -347.49317 0 1453100 -347.49334 -347.49334 5.6385409 -5.4566287 -8.3809717 30.753223 -347.49334 0 1453200 -347.49335 -347.49335 5.9073626 3.5608045 10.389885 3.771398 -347.49335 0 1453300 -347.49335 -347.49335 0.11890962 -0.019457094 0.30458902 0.071596938 -347.49335 0 1453400 -347.49335 -347.49335 0.11802543 0.19133707 0.11981981 0.042919421 -347.49335 0 1453500 -347.49335 -347.49335 0.020981121 0.038636752 -0.0031605558 0.027467168 -347.49335 0 1453600 -347.49335 -347.49335 -0.002630958 -0.0024664863 -0.0010638733 -0.0043625144 -347.49335 0 1453660 -347.49335 -347.49335 4.2552331e-05 0.0020359181 -0.0026318988 0.00072363767 -347.49335 0 Loop time of 25.0425 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 = -347.486006846 -347.493351908 -347.493351908 Force two-norm initial, final = 1.52875 4.33919e-06 Force max component initial, final = 1.41449 3.22477e-06 Final line search alpha, max atom move = 1 3.22477e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.226 | 22.226 | 22.226 | 0.0 | 88.75 Neigh | 1.291 | 1.291 | 1.291 | 0.0 | 5.16 Comm | 0.50589 | 0.50589 | 0.50589 | 0.0 | 2.02 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 1.018 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453660 -347.55347 -347.55347 -102.38606 -1.25609 133.51468 -439.41676 -347.55347 0 1453700 -347.55452 -347.55452 8.7855956 -10.274009 33.910731 2.7200641 -347.55452 0 1453800 -347.5546 -347.5546 -4.6794824 -5.4263177 -4.9484129 -3.6637164 -347.5546 0 1453900 -347.5546 -347.5546 0.19514716 -0.074359286 0.31491515 0.34488561 -347.5546 0 1454000 -347.5546 -347.5546 0.50785449 0.22775574 1.2248679 0.070939801 -347.5546 0 1454100 -347.5546 -347.5546 0.017101488 0.024830362 -0.0012635156 0.027737616 -347.5546 0 1454172 -347.5546 -347.5546 -0.024557624 -0.038466491 -0.029111408 -0.0060949745 -347.5546 0 Loop time of 17.1602 on 1 procs for 512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.553465439 -347.554599983 -347.554599983 Force two-norm initial, final = 0.582925 6.00233e-05 Force max component initial, final = 0.538446 4.71299e-05 Final line search alpha, max atom move = 1 4.71299e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.733 | 15.733 | 15.733 | 0.0 | 91.68 Neigh | 0.46981 | 0.46981 | 0.46981 | 0.0 | 2.74 Comm | 0.30568 | 0.30568 | 0.30568 | 0.0 | 1.78 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.13 Other | | 0.6299 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1454172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454172 -347.408 -347.408 246.67606 -359.78684 30.18961 1069.6254 -347.408 0 1454200 -347.41369 -347.41369 21.344313 17.889244 17.195924 28.94777 -347.41369 0 1454300 -347.41425 -347.41425 -1.9252524 -1.893374 5.2465425 -9.1289256 -347.41425 0 1454400 -347.41425 -347.41425 0.55417749 -0.063305184 1.5998901 0.12594753 -347.41425 0 1454500 -347.41425 -347.41425 0.009948391 -0.048002648 0.19337839 -0.11553057 -347.41425 0 1454600 -347.41425 -347.41425 0.066642785 0.036267749 0.2043935 -0.040732894 -347.41425 0 1454700 -347.41425 -347.41425 -0.25784028 -0.28200859 -0.3649804 -0.12653185 -347.41425 0 1454800 -347.41425 -347.41425 0.010832342 -0.014308235 -0.036699818 0.083505078 -347.41425 0 1454900 -347.41425 -347.41425 -0.0019172664 -0.022474504 0.05171531 -0.034992605 -347.41425 0 1454968 -347.41425 -347.41425 -0.0097264235 -0.012117584 -0.0046532737 -0.012408413 -347.41425 0 Loop time of 26.4491 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.407996804 -347.414254029 -347.414254029 Force two-norm initial, final = 1.43197 2.23573e-05 Force max component initial, final = 1.31051 1.52009e-05 Final line search alpha, max atom move = 1 1.52009e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.201 | 24.201 | 24.201 | 0.0 | 91.50 Neigh | 0.72003 | 0.72003 | 0.72003 | 0.0 | 2.72 Comm | 0.3778 | 0.3778 | 0.3778 | 0.0 | 1.43 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020225 | 0.0020225 | 0.0020225 | 0.0 | 0.01 Other | | 1.148 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454968 -347.28023 -347.28023 228.46626 -342.80784 36.377945 991.82869 -347.28023 0 1455000 -347.2852 -347.2852 30.150839 106.29046 -63.352806 47.514857 -347.2852 0 1455100 -347.28551 -347.28551 2.6928128 7.5433108 -8.8519852 9.3871129 -347.28551 0 1455200 -347.28552 -347.28552 2.1885669 0.79349706 5.7948659 -0.022662381 -347.28552 0 1455300 -347.28552 -347.28552 0.38193901 1.4436199 -0.28479101 -0.013011872 -347.28552 0 1455400 -347.28552 -347.28552 -0.54170505 -1.561187 0.089598041 -0.15352616 -347.28552 0 1455500 -347.28552 -347.28552 0.12329988 0.17811303 0.021065592 0.17072102 -347.28552 0 1455600 -347.28552 -347.28552 0.065423037 0.061511941 0.016678439 0.11807873 -347.28552 0 1455700 -347.28552 -347.28552 -0.0017252232 -0.0016351449 -0.00044157697 -0.0030989478 -347.28552 0 1455800 -347.28552 -347.28552 0.0015672895 0.0017360206 0.0020096382 0.00095620968 -347.28552 0 1455900 -347.28552 -347.28552 -3.4970413e-05 8.232496e-06 -3.7368718e-05 -7.5775017e-05 -347.28552 0 1456000 -347.28552 -347.28552 4.3491169e-07 2.7634372e-07 2.0901972e-07 8.1937162e-07 -347.28552 0 1456020 -347.28552 -347.28552 -5.8378796e-08 -8.2214381e-08 5.2795267e-08 -1.4571727e-07 -347.28552 0 Loop time of 35.4635 on 1 procs for 1052 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.280230848 -347.285518427 -347.285518427 Force two-norm initial, final = 1.33122 4.41723e-10 Force max component initial, final = 1.21555 1.78567e-10 Final line search alpha, max atom move = 1 1.78567e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.99 | 31.99 | 31.99 | 0.0 | 90.21 Neigh | 1.2737 | 1.2737 | 1.2737 | 0.0 | 3.59 Comm | 0.53715 | 0.53715 | 0.53715 | 0.0 | 1.51 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.01 Other | | 1.659 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1456020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456020 -347.16929 -347.16929 200.68775 -305.82566 35.587001 872.30191 -347.16929 0 1456100 -347.17324 -347.17324 -41.539147 -27.123827 -70.177124 -27.316489 -347.17324 0 1456200 -347.17332 -347.17332 -0.65937535 -1.5845859 1.1953138 -1.588854 -347.17332 0 1456300 -347.17332 -347.17332 0.7971904 0.39934836 0.75474955 1.2374733 -347.17332 0 1456400 -347.17332 -347.17332 -0.10983335 0.12515196 -0.33788026 -0.11677174 -347.17332 0 1456500 -347.17332 -347.17332 -0.057162707 -0.17783732 -0.035346857 0.041696059 -347.17332 0 1456600 -347.17332 -347.17332 0.041330864 0.014461115 -0.010452187 0.11998367 -347.17332 0 1456700 -347.17332 -347.17332 -0.002181383 -0.0013893144 -0.004627775 -0.0005270594 -347.17332 0 1456746 -347.17332 -347.17332 -0.0010983028 -0.0017029369 0.0012637476 -0.002855719 -347.17332 0 Loop time of 24.6658 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.169285112 -347.173321691 -347.173321691 Force two-norm initial, final = 1.17227 4.49992e-06 Force max component initial, final = 1.06936 3.50055e-06 Final line search alpha, max atom move = 1 3.50055e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.254 | 22.254 | 22.254 | 0.0 | 90.22 Neigh | 0.89541 | 0.89541 | 0.89541 | 0.0 | 3.63 Comm | 0.45331 | 0.45331 | 0.45331 | 0.0 | 1.84 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0022116 | 0.0022116 | 0.0022116 | 0.0 | 0.01 Other | | 1.06 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1456746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456746 -347.07835 -347.07835 164.5523 -258.40533 31.803628 720.25859 -347.07835 0 1456800 -347.081 -347.081 -5.4921903 17.279274 -9.1742352 -24.581609 -347.081 0 1456900 -347.08108 -347.08108 0.92949741 -0.38822957 -1.0792135 4.2559353 -347.08108 0 1457000 -347.08108 -347.08108 0.82614055 0.021852538 2.0881941 0.36837502 -347.08108 0 1457100 -347.08108 -347.08108 0.2495925 -0.24395243 0.22919864 0.76353131 -347.08108 0 1457200 -347.08108 -347.08108 -0.14731529 -0.17540311 0.07918821 -0.34573098 -347.08108 0 1457300 -347.08108 -347.08108 0.062380701 0.061027671 0.076067377 0.050047055 -347.08108 0 1457370 -347.08108 -347.08108 0.033646264 0.081081369 0.067348433 -0.04749101 -347.08108 0 Loop time of 21.151 on 1 procs for 624 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.078346161 -347.081084252 -347.081084252 Force two-norm initial, final = 0.970262 0.000147852 Force max component initial, final = 0.883192 9.9457e-05 Final line search alpha, max atom move = 1 9.9457e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.115 | 19.115 | 19.115 | 0.0 | 90.37 Neigh | 0.73929 | 0.73929 | 0.73929 | 0.0 | 3.50 Comm | 0.25144 | 0.25144 | 0.25144 | 0.0 | 1.19 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.10 Other | | 1.023 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1457370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457370 -347.00947 -347.00947 126.81012 -194.86008 25.596594 549.69384 -347.00947 0 1457400 -347.01093 -347.01093 -1.0286164 -22.549154 -17.587356 37.050661 -347.01093 0 1457500 -347.01106 -347.01106 0.3124174 4.1813359 -2.0799228 -1.164161 -347.01106 0 1457600 -347.01106 -347.01106 -1.8738933 -1.6617282 -2.5198411 -1.4401107 -347.01106 0 1457700 -347.01106 -347.01106 1.0873415 0.65398697 0.92069805 1.6873395 -347.01106 0 1457800 -347.01106 -347.01106 -0.31912683 0.14026322 -0.80764689 -0.28999682 -347.01106 0 1457900 -347.01106 -347.01106 0.0069987782 -0.0081099805 -0.0039893033 0.033095618 -347.01106 0 1458000 -347.01106 -347.01106 0.00022977188 -0.0067260848 -0.00053690199 0.0079523025 -347.01106 0 1458100 -347.01106 -347.01106 -1.2682197e-05 0.0011134609 -0.0012629032 0.00011139568 -347.01106 0 1458200 -347.01106 -347.01106 1.3239877e-07 1.4293239e-07 1.2916418e-07 1.2509975e-07 -347.01106 0 1458231 -347.01106 -347.01106 -4.4305128e-08 -5.8856754e-08 -4.3642181e-08 -3.0416449e-08 -347.01106 0 Loop time of 29.0702 on 1 procs for 861 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 = -347.009467851 -347.011058008 -347.011058008 Force two-norm initial, final = 0.739486 1.03822e-10 Force max component initial, final = 0.674184 7.22047e-11 Final line search alpha, max atom move = 1 7.22047e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.498 | 26.498 | 26.498 | 0.0 | 91.15 Neigh | 0.52676 | 0.52676 | 0.52676 | 0.0 | 1.81 Comm | 0.57092 | 0.57092 | 0.57092 | 0.0 | 1.96 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 0.01 Other | | 1.472 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1458231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458231 -346.96396 -346.96396 83.657267 -129.62129 17.750186 362.8429 -346.96396 0 1458300 -346.96465 -346.96465 4.0749302 10.803591 1.405112 0.016087639 -346.96465 0 1458400 -346.96467 -346.96467 0.76798801 1.1134842 -1.0183907 2.2088705 -346.96467 0 1458500 -346.96467 -346.96467 1.5565177 1.9937508 0.7771355 1.8986668 -346.96467 0 1458600 -346.96467 -346.96467 0.051144679 0.19737457 -0.015680394 -0.028260142 -346.96467 0 1458700 -346.96467 -346.96467 0.02851227 0.24005361 -0.39678857 0.24227177 -346.96467 0 1458800 -346.96467 -346.96467 -0.045117201 -0.07028274 -0.041140201 -0.023928663 -346.96467 0 1458884 -346.96467 -346.96467 0.0038274411 -0.0013632453 -0.00068629857 0.013531867 -346.96467 0 Loop time of 23.5187 on 1 procs for 653 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 = -346.963961254 -346.964666529 -346.964666529 Force two-norm initial, final = 0.488804 2.01607e-05 Force max component initial, final = 0.44509 1.65987e-05 Final line search alpha, max atom move = 1 1.65987e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.069 | 21.069 | 21.069 | 0.0 | 89.58 Neigh | 0.89905 | 0.89905 | 0.89905 | 0.0 | 3.82 Comm | 0.47969 | 0.47969 | 0.47969 | 0.0 | 2.04 Output | 0.016538 | 0.016538 | 0.016538 | 0.0 | 0.07 Modify | 0.0020435 | 0.0020435 | 0.0020435 | 0.0 | 0.01 Other | | 1.052 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1458884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458884 -346.94253 -346.94253 39.741403 -61.476323 8.531627 172.16891 -346.94253 0 1458900 -346.94268 -346.94268 5.3479132 38.134878 -35.911907 13.820768 -346.94268 0 1459000 -346.9427 -346.9427 0.049504581 -0.15775629 -0.051366726 0.35763676 -346.9427 0 1459100 -346.9427 -346.9427 -0.056488512 0.00053965937 0.17154215 -0.34154735 -346.9427 0 1459200 -346.9427 -346.9427 0.026903001 0.035785085 0.0056950802 0.039228838 -346.9427 0 1459300 -346.9427 -346.9427 0.052948084 0.056404245 0.072350133 0.030089873 -346.9427 0 1459400 -346.9427 -346.9427 0.0023527349 0.0070951631 -0.029132635 0.029095676 -346.9427 0 1459500 -346.9427 -346.9427 0.011588375 0.010485064 -0.0066677297 0.030947791 -346.9427 0 1459600 -346.9427 -346.9427 0.0026976965 0.022010419 0.054222135 -0.068139464 -346.9427 0 1459700 -346.9427 -346.9427 -0.0085881025 -0.0068013107 -0.0031110065 -0.01585199 -346.9427 0 1459800 -346.9427 -346.9427 -0.00038361946 -0.0011860757 -0.00075739415 0.00079261142 -346.9427 0 1459900 -346.9427 -346.9427 0.00054363383 -0.00072738971 0.00056859147 0.0017896997 -346.9427 0 1460000 -346.9427 -346.9427 -4.3603704e-05 -8.3172471e-06 -3.2176711e-05 -9.0317153e-05 -346.9427 0 1460100 -346.9427 -346.9427 6.9605519e-09 3.1003466e-08 1.0444398e-08 -2.0566208e-08 -346.9427 0 1460162 -346.9427 -346.9427 -3.2833928e-10 -9.723917e-09 4.5309698e-09 4.2079293e-09 -346.9427 0 Loop time of 44.3638 on 1 procs for 1278 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 = -346.942533801 -346.942704876 -346.942704876 Force two-norm initial, final = 0.232425 2.21181e-11 Force max component initial, final = 0.211218 1.19303e-11 Final line search alpha, max atom move = 1 1.19303e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.421 | 41.421 | 41.421 | 0.0 | 93.37 Neigh | 0.26095 | 0.26095 | 0.26095 | 0.0 | 0.59 Comm | 0.68186 | 0.68186 | 0.68186 | 0.0 | 1.54 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.00 Modify | 0.024272 | 0.024272 | 0.024272 | 0.0 | 0.05 Other | | 1.976 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1460162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460162 -346.94551 -346.94551 -5.0065253 7.7379756 -1.0290487 -21.728503 -346.94551 0 1460200 -346.94553 -346.94553 -4.6759389 -2.5793102 -9.1933916 -2.255115 -346.94553 0 1460300 -346.94553 -346.94553 -0.018722733 -0.79469122 -0.33951139 1.0780344 -346.94553 0 1460400 -346.94553 -346.94553 -0.17211625 -0.43626369 0.35467386 -0.43475893 -346.94553 0 1460500 -346.94553 -346.94553 -0.13837823 -0.10765394 -0.17628659 -0.13119415 -346.94553 0 1460600 -346.94553 -346.94553 0.039463949 0.098025651 0.01982961 0.00053658502 -346.94553 0 1460700 -346.94553 -346.94553 -0.032924855 -0.044903166 -0.013662388 -0.040209011 -346.94553 0 1460800 -346.94553 -346.94553 -0.0083970555 -0.0019511561 -0.014009047 -0.0092309631 -346.94553 0 1460900 -346.94553 -346.94553 3.8415359e-06 -6.3735338e-05 -0.00018236481 0.00025762475 -346.94553 0 1461000 -346.94553 -346.94553 -3.5231609e-08 -1.680082e-08 -6.8390127e-08 -2.0503881e-08 -346.94553 0 1461043 -346.94553 -346.94553 -1.5605944e-09 -5.1692226e-08 2.1598975e-08 2.5411468e-08 -346.94553 0 Loop time of 30.6158 on 1 procs for 881 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 = -346.945514416 -346.945532199 -346.945532199 Force two-norm initial, final = 0.0342903 7.58929e-11 Force max component initial, final = 0.0266581 6.34191e-11 Final line search alpha, max atom move = 1 6.34191e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.699 | 28.699 | 28.699 | 0.0 | 93.74 Neigh | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.33 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 1.03 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0034089 | 0.0034089 | 0.0034089 | 0.0 | 0.01 Other | | 1.498 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1461043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461043 -346.97282 -346.97282 -49.205516 75.452727 -10.598078 -212.4712 -346.97282 0 1461100 -346.97307 -346.97307 -0.34038567 11.525783 -5.2640117 -7.2829281 -346.97307 0 1461200 -346.97307 -346.97307 -0.50295386 -0.59423223 0.98427897 -1.8989083 -346.97307 0 1461300 -346.97307 -346.97307 -1.3422322 -1.6427534 -1.7226384 -0.66130471 -346.97307 0 1461400 -346.97307 -346.97307 -0.90469737 -0.88565622 -0.30620464 -1.5222313 -346.97307 0 1461500 -346.97307 -346.97307 -0.095931848 -0.066747638 -0.13300557 -0.08804234 -346.97307 0 1461600 -346.97307 -346.97307 0.02203198 0.01193003 -0.046933756 0.10109967 -346.97307 0 1461700 -346.97307 -346.97307 -0.00067651033 -0.0047510657 -0.0034979742 0.0062195089 -346.97307 0 1461800 -346.97307 -346.97307 -6.1516085e-05 0.0014328236 -0.0011912902 -0.00042608166 -346.97307 0 1461900 -346.97307 -346.97307 -1.9561979e-07 -1.1092458e-07 -2.9571831e-07 -1.8021649e-07 -346.97307 0 1461957 -346.97307 -346.97307 -1.0022931e-08 -5.2493378e-09 9.7969406e-09 -3.4616395e-08 -346.97307 0 Loop time of 32.1532 on 1 procs for 914 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 = -346.972819133 -346.973074308 -346.973074308 Force two-norm initial, final = 0.286254 6.0404e-11 Force max component initial, final = 0.260673 4.24703e-11 Final line search alpha, max atom move = 1 4.24703e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.189 | 29.189 | 29.189 | 0.0 | 90.78 Neigh | 0.73357 | 0.73357 | 0.73357 | 0.0 | 2.28 Comm | 0.6554 | 0.6554 | 0.6554 | 0.0 | 2.04 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.019392 | 0.019392 | 0.019392 | 0.0 | 0.06 Other | | 1.555 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51905 ave 51905 max 51905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51905 Ave neighs/atom = 447.457 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 : 1461957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461957 -347.02402 -347.02402 -90.48813 140.57717 -18.532506 -393.50905 -347.02402 0 1462000 -347.02481 -347.02481 26.716139 -2.8088119 23.868131 59.089097 -347.02481 0 1462100 -347.02487 -347.02487 -2.4249464 -1.6883583 0.035206596 -5.6216876 -347.02487 0 1462200 -347.02487 -347.02487 0.27686549 0.91598575 0.18658228 -0.27197157 -347.02487 0 1462300 -347.02488 -347.02488 -0.98834609 -0.88173921 -0.65259252 -1.4307065 -347.02488 0 1462400 -347.02488 -347.02488 0.004672801 -0.018789232 0.14155735 -0.10874972 -347.02488 0 1462500 -347.02488 -347.02488 0.038802231 0.028185901 0.012237157 0.075983633 -347.02488 0 1462549 -347.02488 -347.02488 0.014552943 0.021316901 0.014404942 0.007936985 -347.02488 0 Loop time of 21.4775 on 1 procs for 592 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 = -347.024020425 -347.024875128 -347.024875128 Force two-norm initial, final = 0.529917 3.91056e-05 Force max component initial, final = 0.48275 2.61463e-05 Final line search alpha, max atom move = 1 2.61463e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.149 | 19.149 | 19.149 | 0.0 | 89.16 Neigh | 0.95185 | 0.95185 | 0.95185 | 0.0 | 4.43 Comm | 0.40768 | 0.40768 | 0.40768 | 0.0 | 1.90 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.023621 | 0.023621 | 0.023621 | 0.0 | 0.11 Other | | 0.9455 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1462549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462549 -347.09826 -347.09826 -129.51617 201.3361 -25.476986 -564.40762 -347.09826 0 1462600 -347.09996 -347.09996 5.6268985 38.265241 -37.779305 16.394759 -347.09996 0 1462700 -347.10003 -347.10003 1.0149595 2.7442061 -0.12962398 0.43029647 -347.10003 0 1462800 -347.10003 -347.10003 -0.0077550297 -1.6298497 -2.3101343 3.9167189 -347.10003 0 1462900 -347.10003 -347.10003 -0.059099308 -0.027885043 -0.056610992 -0.09280189 -347.10003 0 1463000 -347.10003 -347.10003 -0.12118984 -0.10128753 -0.14279667 -0.11948531 -347.10003 0 1463100 -347.10003 -347.10003 0.0010937247 0.013020436 -0.0043043172 -0.0054349448 -347.10003 0 1463200 -347.10003 -347.10003 0.0029122065 0.0013912142 0.0044181883 0.0029272171 -347.10003 0 1463244 -347.10003 -347.10003 -0.0020512035 -0.0004357644 -0.0048351545 -0.00088269171 -347.10003 0 Loop time of 24.8152 on 1 procs for 695 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 = -347.098262691 -347.100031422 -347.100031422 Force two-norm initial, final = 0.759684 6.08868e-06 Force max component initial, final = 0.692321 5.93024e-06 Final line search alpha, max atom move = 1 5.93024e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.722 | 22.722 | 22.722 | 0.0 | 91.56 Neigh | 0.75834 | 0.75834 | 0.75834 | 0.0 | 3.06 Comm | 0.39151 | 0.39151 | 0.39151 | 0.0 | 1.58 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.01 Other | | 0.9412 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1463244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463244 -347.19405 -347.19405 -164.04064 254.65296 -30.549988 -716.2249 -347.19405 0 1463300 -347.19685 -347.19685 11.554265 15.028323 23.752237 -4.1177656 -347.19685 0 1463400 -347.19695 -347.19695 2.4618353 4.7983416 2.3175971 0.26956713 -347.19695 0 1463500 -347.19695 -347.19695 -0.24745597 -1.6948272 0.8874203 0.065038997 -347.19695 0 1463600 -347.19695 -347.19695 -0.088305448 -0.50540279 0.73651702 -0.49603058 -347.19695 0 1463700 -347.19695 -347.19695 0.027937275 0.1739889 0.072327396 -0.16250447 -347.19695 0 1463800 -347.19695 -347.19695 -0.14911689 -0.17519641 -0.013811891 -0.25834237 -347.19695 0 1463900 -347.19695 -347.19695 -0.097102776 -0.10496135 -0.13529565 -0.051051318 -347.19695 0 1464000 -347.19695 -347.19695 0.020284333 0.022804176 0.044765069 -0.0067162453 -347.19695 0 1464100 -347.19695 -347.19695 0.027631053 0.016487336 0.022449168 0.043956655 -347.19695 0 1464200 -347.19695 -347.19695 0.0054831785 0.015619588 6.1172269e-05 0.00076877511 -347.19695 0 1464300 -347.19695 -347.19695 0.00015189791 0.0010495505 -0.00030506871 -0.00028878806 -347.19695 0 1464400 -347.19695 -347.19695 -0.0077730991 -0.0156839 -0.0083160638 0.00068066662 -347.19695 0 1464464 -347.19695 -347.19695 0.00030704298 0.00028920087 0.00049859879 0.00013332928 -347.19695 0 Loop time of 40.1882 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.194050326 -347.196949775 -347.196949775 Force two-norm initial, final = 0.963756 7.58115e-07 Force max component initial, final = 0.878393 6.11399e-07 Final line search alpha, max atom move = 1 6.11399e-07 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.941 | 36.941 | 36.941 | 0.0 | 91.92 Neigh | 0.80775 | 0.80775 | 0.80775 | 0.0 | 2.01 Comm | 0.61767 | 0.61767 | 0.61767 | 0.0 | 1.54 Output | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.00 Modify | 0.0033457 | 0.0033457 | 0.0033457 | 0.0 | 0.01 Other | | 1.818 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1464464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464464 -347.30903 -347.30903 -193.63352 295.1621 -31.866221 -844.19643 -347.30903 0 1464500 -347.31295 -347.31295 19.633735 38.402789 -9.3485134 29.846929 -347.31295 0 1464600 -347.31314 -347.31314 8.3198018 -2.6140785 29.27503 -1.7015459 -347.31314 0 1464700 -347.31315 -347.31315 0.51340104 2.7737316 -2.5429735 1.309445 -347.31315 0 1464800 -347.31315 -347.31315 0.6823067 1.1346086 -1.1248914 2.0372029 -347.31315 0 1464900 -347.31315 -347.31315 -0.033809842 -0.21970256 0.048663673 0.069609359 -347.31315 0 1465000 -347.31315 -347.31315 -0.00053342062 -0.0031280621 -0.0079907367 0.0095185369 -347.31315 0 1465100 -347.31315 -347.31315 0.001197395 0.0044665175 0.0029015621 -0.0037758945 -347.31315 0 1465200 -347.31315 -347.31315 2.4574485e-05 3.0058425e-05 1.9240809e-05 2.442422e-05 -347.31315 0 1465240 -347.31315 -347.31315 -1.1100086e-06 -3.0361137e-06 9.2423627e-07 -1.2181483e-06 -347.31315 0 Loop time of 25.9134 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.309027121 -347.313147414 -347.313147414 Force two-norm initial, final = 1.13408 4.22705e-09 Force max component initial, final = 1.03511 3.72114e-09 Final line search alpha, max atom move = 1 3.72114e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.473 | 23.473 | 23.473 | 0.0 | 90.58 Neigh | 0.86942 | 0.86942 | 0.86942 | 0.0 | 3.36 Comm | 0.41641 | 0.41641 | 0.41641 | 0.0 | 1.61 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.01 Other | | 1.152 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1465240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465240 -347.43969 -347.43969 -216.58768 322.28631 -30.694925 -941.35444 -347.43969 0 1465300 -347.44485 -347.44485 16.193673 59.797506 22.889964 -34.10645 -347.44485 0 1465400 -347.44493 -347.44493 -0.61373038 0.66412176 -6.2686399 3.763327 -347.44493 0 1465500 -347.44493 -347.44493 -0.34988946 -0.41876414 0.1725263 -0.80343054 -347.44493 0 1465600 -347.44493 -347.44493 0.0035770435 -0.018949047 -0.016694894 0.046375072 -347.44493 0 1465700 -347.44493 -347.44493 -0.010588366 -0.0093494629 -0.0099506302 -0.012465004 -347.44493 0 1465800 -347.44493 -347.44493 -0.014603044 -0.016144242 -0.0082072089 -0.01945768 -347.44493 0 1465900 -347.44493 -347.44493 -0.0084218894 -0.011282396 -0.011767865 -0.0022154065 -347.44493 0 1466000 -347.44493 -347.44493 0.00041485181 0.0016718595 -0.0032636916 0.0028363875 -347.44493 0 1466100 -347.44493 -347.44493 -5.3636169e-05 -0.00011384819 -2.9491974e-05 -1.7568338e-05 -347.44493 0 1466200 -347.44493 -347.44493 -1.3848152e-06 -2.0606607e-06 -1.3956669e-06 -6.9811795e-07 -347.44493 0 1466300 -347.44493 -347.44493 -4.1248255e-09 -1.8009424e-08 5.9910274e-09 -3.560804e-10 -347.44493 0 1466352 -347.44493 -347.44493 3.5658673e-10 1.8587021e-09 3.3485949e-09 -4.1375368e-09 -347.44493 0 Loop time of 36.7535 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.439688168 -347.444931205 -347.444931205 Force two-norm initial, final = 1.26206 9.76838e-12 Force max component initial, final = 1.15395 5.07253e-12 Final line search alpha, max atom move = 1 5.07253e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.989 | 33.989 | 33.989 | 0.0 | 92.48 Neigh | 0.64237 | 0.64237 | 0.64237 | 0.0 | 1.75 Comm | 0.50625 | 0.50625 | 0.50625 | 0.0 | 1.38 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.0029092 | 0.0029092 | 0.0029092 | 0.0 | 0.01 Other | | 1.612 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1466352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466352 -347.58094 -347.58094 -231.60543 329.87014 -24.685298 -1000.0011 -347.58094 0 1466400 -347.58669 -347.58669 10.7367 19.680425 14.973256 -2.4435818 -347.58669 0 1466500 -347.58698 -347.58698 -4.9359661 -3.124584 -11.297175 -0.38613967 -347.58698 0 1466600 -347.58699 -347.58699 -2.0362747 -0.85428555 -1.959816 -3.2947227 -347.58699 0 1466700 -347.58699 -347.58699 -1.2358911 -1.9872718 -0.68571044 -1.0346911 -347.58699 0 1466800 -347.58699 -347.58699 -0.96818997 -3.0861437 -0.7533084 0.9348822 -347.58699 0 1466900 -347.58699 -347.58699 -0.29510599 -0.49396975 -0.25823597 -0.13311226 -347.58699 0 1467000 -347.58699 -347.58699 0.013739515 -0.1574295 0.060839812 0.13780823 -347.58699 0 1467100 -347.58699 -347.58699 0.069794556 0.1333305 0.087270482 -0.011217318 -347.58699 0 1467200 -347.58699 -347.58699 -0.020346863 -0.032354651 -0.035206939 0.0065210005 -347.58699 0 1467300 -347.58699 -347.58699 -0.00076009959 0.0028750776 -0.0034131125 -0.0017422639 -347.58699 0 1467400 -347.58699 -347.58699 -0.010621049 -0.014555837 -0.0068431065 -0.010464205 -347.58699 0 1467483 -347.58699 -347.58699 0.0016327336 0.0020069434 0.0028548866 3.6370681e-05 -347.58699 0 Loop time of 38.0089 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.580943314 -347.586988433 -347.586988433 Force two-norm initial, final = 1.33598 4.66328e-06 Force max component initial, final = 1.22549 3.49792e-06 Final line search alpha, max atom move = 1 3.49792e-06 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.27 | 34.27 | 34.27 | 0.0 | 90.16 Neigh | 1.4791 | 1.4791 | 1.4791 | 0.0 | 3.89 Comm | 0.63591 | 0.63591 | 0.63591 | 0.0 | 1.67 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0026267 | 0.0026267 | 0.0026267 | 0.0 | 0.01 Other | | 1.621 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 144 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 : 1467483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467483 -347.72588 -347.72588 -234.79286 316.51256 -14.459073 -1006.4321 -347.72588 0 1467500 -347.73123 -347.73123 -48.759618 25.769707 25.437639 -197.4862 -347.73123 0 1467600 -347.73212 -347.73212 -5.6844011 4.0499365 -0.072927881 -21.030212 -347.73212 0 1467700 -347.73215 -347.73215 1.1653459 6.2507143 0.76503026 -3.5197069 -347.73215 0 1467800 -347.73215 -347.73215 -1.9682908 -1.5337317 -0.75653493 -3.6146058 -347.73215 0 1467900 -347.73215 -347.73215 -0.65946735 -0.11421099 -0.69199031 -1.1722007 -347.73215 0 1468000 -347.73215 -347.73215 0.4027885 0.51887314 0.75297224 -0.063479898 -347.73215 0 1468100 -347.73215 -347.73215 0.13688542 -0.044198655 0.22195178 0.23290314 -347.73215 0 1468200 -347.73215 -347.73215 0.040161417 0.044833516 0.031706476 0.043944259 -347.73215 0 1468300 -347.73215 -347.73215 -0.080349032 -0.21843296 -0.060793636 0.038179497 -347.73215 0 1468400 -347.73215 -347.73215 0.0020434167 0.0052106935 0.0057617203 -0.0048421635 -347.73215 0 1468500 -347.73215 -347.73215 0.00025056632 -6.7255667e-06 -4.468251e-05 0.00080310703 -347.73215 0 1468581 -347.73215 -347.73215 -0.00049762479 -0.00051076231 -0.00050176219 -0.00048034986 -347.73215 0 Loop time of 36.8962 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.725881308 -347.732146292 -347.732146292 Force two-norm initial, final = 1.3392 1.06102e-06 Force max component initial, final = 1.23301 6.25416e-07 Final line search alpha, max atom move = 1 6.25416e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.28 | 33.28 | 33.28 | 0.0 | 90.20 Neigh | 1.2721 | 1.2721 | 1.2721 | 0.0 | 3.45 Comm | 0.66255 | 0.66255 | 0.66255 | 0.0 | 1.80 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.019457 | 0.019457 | 0.019457 | 0.0 | 0.05 Other | | 1.661 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1468581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468581 -347.86557 -347.86557 -226.49597 276.86879 2.6462284 -959.00291 -347.86557 0 1468600 -347.87038 -347.87038 63.527004 -43.767532 138.86402 95.484527 -347.87038 0 1468700 -347.87129 -347.87129 -6.5939725 -8.9137524 -9.4956363 -1.3725288 -347.87129 0 1468800 -347.87133 -347.87133 1.9594505 -1.3773157 2.885075 4.3705922 -347.87133 0 1468900 -347.87133 -347.87133 -0.89908736 -0.43689492 -1.4475688 -0.81279832 -347.87133 0 1469000 -347.87133 -347.87133 -0.45523415 -0.304527 -0.66389729 -0.39727816 -347.87133 0 1469100 -347.87133 -347.87133 0.18499982 0.85157967 -0.26636228 -0.030217916 -347.87133 0 1469200 -347.87133 -347.87133 -0.21586638 -0.26680339 -0.2714992 -0.10929655 -347.87133 0 1469300 -347.87133 -347.87133 -0.00057568813 0.35167014 0.048631715 -0.40202892 -347.87133 0 1469400 -347.87133 -347.87133 -0.11876881 -0.077734803 -0.10645831 -0.17211332 -347.87133 0 1469500 -347.87133 -347.87133 0.17165323 0.23232775 0.17558584 0.10704611 -347.87133 0 1469600 -347.87133 -347.87133 0.08336126 0.11573465 0.11718006 0.017169064 -347.87133 0 1469700 -347.87133 -347.87133 0.022323222 -0.012442072 -0.0030589789 0.082470718 -347.87133 0 1469724 -347.87133 -347.87133 0.027280786 0.010384974 0.002457829 0.068999554 -347.87133 0 Loop time of 38.5491 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.865572841 -347.871331298 -347.871331298 Force two-norm initial, final = 1.26747 8.62948e-05 Force max component initial, final = 1.17456 8.4523e-05 Final line search alpha, max atom move = 1 8.4523e-05 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.023 | 35.023 | 35.023 | 0.0 | 90.85 Neigh | 1.3496 | 1.3496 | 1.3496 | 0.0 | 3.50 Comm | 0.61046 | 0.61046 | 0.61046 | 0.0 | 1.58 Output | 0.041211 | 0.041211 | 0.041211 | 0.0 | 0.11 Modify | 0.0028472 | 0.0028472 | 0.0028472 | 0.0 | 0.01 Other | | 1.522 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469724 -347.98947 -347.98947 -197.78003 209.96894 30.822742 -834.13177 -347.98947 0 1469800 -347.99379 -347.99379 22.809314 64.151548 -13.13934 17.415733 -347.99379 0 1469900 -347.99394 -347.99394 4.6719462 15.147503 -4.8756403 3.743976 -347.99394 0 1470000 -347.99394 -347.99394 0.94613455 -0.1921704 -1.1304287 4.1610028 -347.99394 0 1470100 -347.99394 -347.99394 0.042906079 1.9753153 -2.9203169 1.0737198 -347.99394 0 1470200 -347.99394 -347.99394 -0.12629778 -0.29209309 0.0087801604 -0.095580414 -347.99394 0 1470300 -347.99394 -347.99394 0.072577913 0.077307385 -0.069766794 0.21019315 -347.99394 0 1470400 -347.99394 -347.99394 0.11250041 0.12296778 0.06468123 0.14985221 -347.99394 0 1470500 -347.99394 -347.99394 0.071079453 0.028988848 0.10250292 0.081746594 -347.99394 0 1470600 -347.99394 -347.99394 -0.033202091 -0.04104008 -0.045607424 -0.012958768 -347.99394 0 1470700 -347.99394 -347.99394 -0.026908537 -0.03954811 -0.042263704 0.0010862047 -347.99394 0 1470800 -347.99394 -347.99394 0.014388264 0.02899589 0.0020902732 0.012078628 -347.99394 0 1470900 -347.99394 -347.99394 -0.0028848121 0.003479453 -0.0017590367 -0.010374853 -347.99394 0 1471000 -347.99394 -347.99394 0.00095569604 0.0022046127 0.0021228199 -0.0014603445 -347.99394 0 1471018 -347.99394 -347.99394 0.0036734983 0.0019665031 0.0036733334 0.0053806586 -347.99394 0 Loop time of 43.0236 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.989469881 -347.993940369 -347.993940369 Force two-norm initial, final = 1.09434 8.46661e-06 Force max component initial, final = 1.02135 6.58944e-06 Final line search alpha, max atom move = 1 6.58944e-06 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.347 | 39.347 | 39.347 | 0.0 | 91.45 Neigh | 1.0989 | 1.0989 | 1.0989 | 0.0 | 2.55 Comm | 0.75836 | 0.75836 | 0.75836 | 0.0 | 1.76 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.00 Modify | 0.040125 | 0.040125 | 0.040125 | 0.0 | 0.09 Other | | 1.778 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 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 : 1471018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471018 -348.08649 -348.08649 -154.40937 116.72611 64.36269 -644.31692 -348.08649 0 1471100 -348.08915 -348.08915 -19.435513 -29.98131 -6.7872138 -21.538014 -348.08915 0 1471200 -348.08919 -348.08919 1.2510256 2.8411682 0.58383382 0.32807495 -348.08919 0 1471300 -348.0892 -348.0892 0.082365795 0.34158299 -0.2026389 0.1081533 -348.0892 0 1471400 -348.0892 -348.0892 -0.31032984 0.025505219 -0.46221018 -0.49428455 -348.0892 0 1471500 -348.0892 -348.0892 0.010208617 -0.014661365 0.1966268 -0.15133958 -348.0892 0 1471600 -348.0892 -348.0892 0.061966852 0.15679277 -0.11016972 0.13927751 -348.0892 0 1471627 -348.0892 -348.0892 0.00099971489 -0.00224169 0.014819002 -0.0095781677 -348.0892 0 Loop time of 20.5196 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.086490278 -348.089195428 -348.089195428 Force two-norm initial, final = 0.837759 3.24966e-05 Force max component initial, final = 0.788756 1.81379e-05 Final line search alpha, max atom move = 1 1.81379e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.827 | 18.827 | 18.827 | 0.0 | 91.75 Neigh | 0.62876 | 0.62876 | 0.62876 | 0.0 | 3.06 Comm | 0.27271 | 0.27271 | 0.27271 | 0.0 | 1.33 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.01 Other | | 0.7894 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1471627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471627 -348.14707 -348.14707 -94.72103 6.0550946 104.21284 -394.43102 -348.14707 0 1471700 -348.1481 -348.1481 16.800629 23.665551 3.1884217 23.547914 -348.1481 0 1471800 -348.14812 -348.14812 0.40724811 0.40316912 0.18801963 0.63055556 -348.14812 0 1471900 -348.14812 -348.14812 0.25188693 0.51707198 0.12523588 0.11335294 -348.14812 0 1472000 -348.14812 -348.14812 0.033140174 0.011761778 -0.015270489 0.10292923 -348.14812 0 1472100 -348.14812 -348.14812 -0.020332464 -0.028148011 -0.017709005 -0.015140376 -348.14812 0 1472157 -348.14812 -348.14812 -0.0019407047 -0.00065904686 -0.002161984 -0.0030010832 -348.14812 0 Loop time of 17.9014 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147068456 -348.148124467 -348.148124467 Force two-norm initial, final = 0.520006 4.78711e-06 Force max component initial, final = 0.482768 3.67351e-06 Final line search alpha, max atom move = 1 3.67351e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 90.83 Neigh | 0.61879 | 0.61879 | 0.61879 | 0.0 | 3.46 Comm | 0.32578 | 0.32578 | 0.32578 | 0.0 | 1.82 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.6958 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 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 = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472157 -348.16572 -348.16572 -29.547104 -113.53404 142.75946 -117.86673 -348.16572 0 1472200 -348.16585 -348.16585 1.6092706 1.8937727 4.5309956 -1.5969566 -348.16585 0 1472300 -348.16586 -348.16586 -0.45204898 -0.85409808 -0.1451979 -0.35685097 -348.16586 0 1472400 -348.16586 -348.16586 0.30429647 0.42693199 0.56308953 -0.077132107 -348.16586 0 1472500 -348.16586 -348.16586 -0.088114046 -0.085963649 -0.33431494 0.15593645 -348.16586 0 1472600 -348.16586 -348.16586 0.025288016 0.015044491 0.012874598 0.047944959 -348.16586 0 1472700 -348.16586 -348.16586 -0.017972518 -0.0064925958 -0.010867927 -0.036557032 -348.16586 0 1472800 -348.16586 -348.16586 -0.0036193709 -0.0013647111 -0.00085250388 -0.0086408976 -348.16586 0 1472900 -348.16586 -348.16586 0.0058716819 0.007938917 0.013604083 -0.0039279541 -348.16586 0 1473000 -348.16586 -348.16586 -8.7066416e-08 7.0205487e-07 8.6005533e-07 -1.8233094e-06 -348.16586 0 1473073 -348.16586 -348.16586 -7.7220096e-09 -9.9774949e-09 -1.3441487e-08 2.5295271e-10 -348.16586 0 Loop time of 29.9012 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.165717574 -348.165861498 -348.165861498 Force two-norm initial, final = 0.270727 4.41879e-11 Force max component initial, final = 0.174714 1.6448e-11 Final line search alpha, max atom move = 1 1.6448e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.064 | 28.064 | 28.064 | 0.0 | 93.86 Neigh | 0.17933 | 0.17933 | 0.17933 | 0.0 | 0.60 Comm | 0.44707 | 0.44707 | 0.44707 | 0.0 | 1.50 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 1.208 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1473073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473073 -348.1427 -348.1427 36.889466 -229.06522 177.12139 162.61223 -348.1427 0 1473100 -348.14292 -348.14292 3.0422823 -5.1181681 20.091049 -5.8460339 -348.14292 0 1473200 -348.14294 -348.14294 0.30122606 1.4736171 0.016355494 -0.58629438 -348.14294 0 1473300 -348.14294 -348.14294 -1.6036078 0.80972853 -2.5989517 -3.0216004 -348.14294 0 1473400 -348.14294 -348.14294 -0.034153077 0.23807282 -0.025301139 -0.31523092 -348.14294 0 1473500 -348.14294 -348.14294 0.070186185 0.24392071 0.074843977 -0.10820613 -348.14294 0 1473600 -348.14294 -348.14294 0.017042038 0.019647166 -0.027147852 0.0586268 -348.14294 0 1473691 -348.14294 -348.14294 -0.024316876 -0.010390337 -0.032490265 -0.030070026 -348.14294 0 Loop time of 20.2104 on 1 procs for 618 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.142696608 -348.142941332 -348.142941332 Force two-norm initial, final = 0.411463 5.59655e-05 Force max component initial, final = 0.280329 3.97575e-05 Final line search alpha, max atom move = 1 3.97575e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.817 | 18.817 | 18.817 | 0.0 | 93.10 Neigh | 0.23915 | 0.23915 | 0.23915 | 0.0 | 1.18 Comm | 0.35661 | 0.35661 | 0.35661 | 0.0 | 1.76 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013766 | 0.0013766 | 0.0013766 | 0.0 | 0.01 Other | | 0.7961 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1473691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473691 -348.08401 -348.08401 96.235635 -321.10395 201.2584 408.55245 -348.08401 0 1473700 -348.0849 -348.0849 -72.894299 -132.33468 -6.1465588 -80.201662 -348.0849 0 1473800 -348.08513 -348.08513 4.9879969 9.5604092 4.6016848 0.80189653 -348.08513 0 1473900 -348.08514 -348.08514 1.5841263 -0.97076343 -0.2449064 5.9680489 -348.08514 0 1474000 -348.08514 -348.08514 0.033583613 0.19934953 -0.38171452 0.28311583 -348.08514 0 1474100 -348.08514 -348.08514 0.039696739 -0.063582863 -0.25138731 0.43406039 -348.08514 0 1474200 -348.08514 -348.08514 0.0064762066 -0.023610375 -0.027588732 0.070627727 -348.08514 0 1474300 -348.08514 -348.08514 -0.0026312701 -0.0022957738 -0.0028899183 -0.0027081181 -348.08514 0 1474400 -348.08514 -348.08514 -1.4804391e-07 -6.0357248e-06 -9.1027644e-06 1.4694357e-05 -348.08514 0 1474411 -348.08514 -348.08514 2.4494455e-06 1.1531482e-07 -3.9316099e-07 7.6261828e-06 -348.08514 0 Loop time of 23.8874 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.084010762 -348.085139159 -348.085139159 Force two-norm initial, final = 0.69789 1.67787e-08 Force max component initial, final = 0.500005 9.33245e-09 Final line search alpha, max atom move = 1 9.33245e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.056 | 22.056 | 22.056 | 0.0 | 92.34 Neigh | 0.45862 | 0.45862 | 0.45862 | 0.0 | 1.92 Comm | 0.37764 | 0.37764 | 0.37764 | 0.0 | 1.58 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.09 Other | | 0.9724 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 1474411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474411 -347.99959 -347.99959 137.19581 -390.44679 212.82981 589.20442 -347.99959 0 1474500 -348.00181 -348.00181 -7.2123322 -11.814156 -4.6694288 -5.1534117 -348.00181 0 1474600 -348.00183 -348.00183 1.9011743 0.12939637 2.2074577 3.3666689 -348.00183 0 1474700 -348.00183 -348.00183 0.44984394 0.33737977 1.4978705 -0.48571846 -348.00183 0 1474800 -348.00183 -348.00183 0.31132364 -0.067439505 0.82520406 0.17620637 -348.00183 0 1474873 -348.00183 -348.00183 -0.036815412 -0.059515142 -0.016484648 -0.034446447 -348.00183 0 Loop time of 15.5537 on 1 procs for 462 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.999594964 -348.001826898 -348.001826898 Force two-norm initial, final = 0.928213 0.000123494 Force max component initial, final = 0.721167 7.28765e-05 Final line search alpha, max atom move = 1 7.28765e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 89.10 Neigh | 0.64865 | 0.64865 | 0.64865 | 0.0 | 4.17 Comm | 0.33843 | 0.33843 | 0.33843 | 0.0 | 2.18 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.707 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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 = 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 : 1474873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474873 -347.90066 -347.90066 165.34856 -420.30297 211.85212 704.49652 -347.90066 0 1474900 -347.90343 -347.90343 -16.590555 -14.538402 -45.238492 10.005227 -347.90343 0 1475000 -347.90371 -347.90371 -1.3037777 -1.0930668 -1.2231726 -1.5950938 -347.90371 0 1475100 -347.90372 -347.90372 -0.53384314 -3.2276773 1.031639 0.59450893 -347.90372 0 1475200 -347.90372 -347.90372 0.051195887 1.2179108 -0.60248017 -0.46184298 -347.90372 0 1475300 -347.90372 -347.90372 0.13398629 -0.029677691 -0.096455746 0.52809231 -347.90372 0 1475400 -347.90372 -347.90372 -0.081021173 -0.099465664 -0.067973678 -0.075624176 -347.90372 0 1475433 -347.90372 -347.90372 0.025507318 0.02421711 0.023667919 0.028636927 -347.90372 0 Loop time of 18.7685 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 = -347.900664009 -347.903721066 -347.903721066 Force two-norm initial, final = 1.06724 5.81721e-05 Force max component initial, final = 0.862407 3.50513e-05 Final line search alpha, max atom move = 1 3.50513e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 89.83 Neigh | 0.92119 | 0.92119 | 0.92119 | 0.0 | 4.91 Comm | 0.38196 | 0.38196 | 0.38196 | 0.0 | 2.04 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.01 Other | | 0.6039 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475433 -347.79774 -347.79774 174.38688 -419.85614 199.95924 743.05754 -347.79774 0 1475500 -347.80098 -347.80098 -0.84326692 -2.7333921 -15.217722 15.421314 -347.80098 0 1475600 -347.80105 -347.80105 -3.4858184 -5.7240291 3.1696387 -7.9030646 -347.80105 0 1475700 -347.80105 -347.80105 -0.21954362 -1.0523937 -0.21425625 0.60801911 -347.80105 0 1475800 -347.80105 -347.80105 -0.1990407 -0.76879815 0.36081251 -0.18913647 -347.80105 0 1475900 -347.80105 -347.80105 -0.059378211 -0.31259478 0.20031915 -0.065858997 -347.80105 0 1476000 -347.80105 -347.80105 0.0018764523 -0.011597303 0.086738219 -0.069511559 -347.80105 0 1476100 -347.80105 -347.80105 -0.00024559994 0.018175616 0.0070794002 -0.025991816 -347.80105 0 1476200 -347.80105 -347.80105 0.00010977378 0.00020832931 9.5880467e-05 2.5111572e-05 -347.80105 0 1476243 -347.80105 -347.80105 -0.00036577571 -0.00067649996 -8.8228019e-05 -0.00033259915 -347.80105 0 Loop time of 27.1324 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.797735826 -347.80105104 -347.80105104 Force two-norm initial, final = 1.10526 1.05451e-06 Force max component initial, final = 0.909775 8.28674e-07 Final line search alpha, max atom move = 1 8.28674e-07 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.372 | 24.372 | 24.372 | 0.0 | 89.83 Neigh | 1.1576 | 1.1576 | 1.1576 | 0.0 | 4.27 Comm | 0.47935 | 0.47935 | 0.47935 | 0.0 | 1.77 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.022138 | 0.022138 | 0.022138 | 0.0 | 0.08 Other | | 1.101 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1476243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476243 -347.69944 -347.69944 171.93153 -388.90798 179.45529 725.24727 -347.69944 0 1476300 -347.70242 -347.70242 -2.6327703 -4.3584135 -7.3560453 3.816148 -347.70242 0 1476400 -347.7025 -347.7025 0.15518259 3.7935357 0.35406717 -3.6820551 -347.7025 0 1476500 -347.7025 -347.7025 -0.22107863 -0.40353312 0.90326072 -1.1629635 -347.7025 0 1476600 -347.7025 -347.7025 0.1317872 1.837677 0.17302383 -1.6153392 -347.7025 0 1476700 -347.7025 -347.7025 0.00052012198 -0.013087173 0.0026745004 0.011973038 -347.7025 0 1476800 -347.7025 -347.7025 0.063140039 0.082298195 0.078058932 0.029062991 -347.7025 0 1476900 -347.7025 -347.7025 -0.002351815 -0.0097264668 -0.0020806886 0.0047517103 -347.7025 0 1477000 -347.7025 -347.7025 0.0037146196 0.0025079848 0.004863698 0.003772176 -347.7025 0 1477038 -347.7025 -347.7025 0.00093811654 0.0022089799 0.00087811675 -0.00027274697 -347.7025 0 Loop time of 26.2141 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.699444263 -347.702503113 -347.702503113 Force two-norm initial, final = 1.06229 3.99103e-06 Force max component initial, final = 0.888141 2.7063e-06 Final line search alpha, max atom move = 1 2.7063e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.079 | 24.079 | 24.079 | 0.0 | 91.86 Neigh | 0.57602 | 0.57602 | 0.57602 | 0.0 | 2.20 Comm | 0.46457 | 0.46457 | 0.46457 | 0.0 | 1.77 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 1.092 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 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 : 1477038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477038 -347.6124 -347.6124 152.71292 -339.58039 151.78638 645.93276 -347.6124 0 1477100 -347.61476 -347.61476 -20.769682 -9.8573768 -21.60964 -30.842029 -347.61476 0 1477200 -347.61481 -347.61481 0.95380003 2.8490933 -0.26483737 0.27714418 -347.61481 0 1477300 -347.61481 -347.61481 -0.3156893 -0.13186853 -0.91321703 0.098017671 -347.61481 0 1477400 -347.61481 -347.61481 -0.081490789 -0.3452734 0.024454883 0.076346151 -347.61481 0 1477500 -347.61481 -347.61481 -0.020662904 -0.012819201 0.0052590381 -0.054428548 -347.61481 0 1477600 -347.61481 -347.61481 -0.0026960888 -0.0020790947 -0.003204337 -0.0028048347 -347.61481 0 1477700 -347.61481 -347.61481 -0.00011963996 -0.0006520658 -0.00062694865 0.00092009459 -347.61481 0 1477800 -347.61481 -347.61481 -6.4218209e-06 -7.1027658e-05 -4.7446802e-05 9.9208998e-05 -347.61481 0 1477900 -347.61481 -347.61481 -6.5949748e-09 2.38462e-09 -5.1367426e-09 -1.7032802e-08 -347.61481 0 1477933 -347.61481 -347.61481 -2.1677737e-08 8.9202482e-09 -5.3718722e-08 -2.0234737e-08 -347.61481 0 Loop time of 29.3624 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.612402984 -347.614814004 -347.614814004 Force two-norm initial, final = 0.940515 7.23271e-11 Force max component initial, final = 0.791165 6.58016e-11 Final line search alpha, max atom move = 1 6.58016e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.219 | 27.219 | 27.219 | 0.0 | 92.70 Neigh | 0.28659 | 0.28659 | 0.28659 | 0.0 | 0.98 Comm | 0.56939 | 0.56939 | 0.56939 | 0.0 | 1.94 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.00 Modify | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.08 Other | | 1.265 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1477933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477933 -347.54136 -347.54136 125.51676 -273.52266 118.87117 531.20176 -347.54136 0 1478000 -347.54294 -347.54294 -4.969242 -2.4216596 -4.8427517 -7.6433148 -347.54294 0 1478100 -347.54298 -347.54298 -1.2647524 0.13275467 -5.0010232 1.0740114 -347.54298 0 1478200 -347.54298 -347.54298 0.46878085 -0.25574104 -0.60051384 2.2625974 -347.54298 0 1478300 -347.54298 -347.54298 0.079287277 0.0648336 -0.048603934 0.22163217 -347.54298 0 1478400 -347.54298 -347.54298 -0.026235196 0.12771573 0.30869465 -0.51511596 -347.54298 0 1478500 -347.54298 -347.54298 -0.34596019 -0.43348302 -0.28049739 -0.32390015 -347.54298 0 1478600 -347.54298 -347.54298 0.065085583 0.066305592 0.118937 0.010014158 -347.54298 0 1478700 -347.54298 -347.54298 -0.0090046217 -0.011624717 -0.00065270553 -0.014736442 -347.54298 0 1478800 -347.54298 -347.54298 -0.011515703 -0.0096172212 -0.015918116 -0.009011773 -347.54298 0 1478900 -347.54298 -347.54298 -0.0078613746 -0.0053518612 -0.0072105129 -0.01102175 -347.54298 0 1479000 -347.54298 -347.54298 -0.01214577 -0.0036916529 -0.02859157 -0.004154087 -347.54298 0 1479083 -347.54298 -347.54298 -0.0013041226 -0.013355206 0.025261008 -0.01581817 -347.54298 0 Loop time of 37.9173 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.541361734 -347.542979139 -347.542979139 Force two-norm initial, final = 0.768889 4.03045e-05 Force max component initial, final = 0.650753 3.09483e-05 Final line search alpha, max atom move = 1 3.09483e-05 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.871 | 34.871 | 34.871 | 0.0 | 91.97 Neigh | 0.71392 | 0.71392 | 0.71392 | 0.0 | 1.88 Comm | 0.59171 | 0.59171 | 0.59171 | 0.0 | 1.56 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.0027549 | 0.0027549 | 0.0027549 | 0.0 | 0.01 Other | | 1.737 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 1479083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479083 -347.48952 -347.48952 92.098369 -197.46382 84.59933 389.15959 -347.48952 0 1479100 -347.49028 -347.49028 1.0155646 0.49583555 9.2187958 -6.6679376 -347.49028 0 1479200 -347.49039 -347.49039 -1.0299127 -4.4573178 3.3432336 -1.9756538 -347.49039 0 1479300 -347.49039 -347.49039 0.59539091 0.93356742 1.9714581 -1.1188527 -347.49039 0 1479400 -347.49039 -347.49039 0.95147472 1.004795 0.20110177 1.6485274 -347.49039 0 1479500 -347.49039 -347.49039 0.21387723 0.1684043 -0.055212815 0.52844021 -347.49039 0 1479600 -347.49039 -347.49039 -0.27632433 -0.27419021 -0.12725626 -0.4275265 -347.49039 0 1479700 -347.49039 -347.49039 -0.070100366 -0.17354298 -0.11734167 0.080583553 -347.49039 0 1479800 -347.49039 -347.49039 0.00011772231 0.061860182 0.014688455 -0.07619547 -347.49039 0 1479900 -347.49039 -347.49039 0.078198441 -0.028759625 0.092174666 0.17118028 -347.49039 0 1480000 -347.49039 -347.49039 0.0074744602 -0.0044936994 -0.0050574428 0.031974523 -347.49039 0 1480100 -347.49039 -347.49039 0.0023975187 0.00019670235 0.0016194607 0.0053763929 -347.49039 0 1480126 -347.49039 -347.49039 -0.0032584312 -0.007822701 0.0018442499 -0.0037968425 -347.49039 0 Loop time of 34.3595 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 = -347.489517766 -347.49038812 -347.49038812 Force two-norm initial, final = 0.56123 1.50878e-05 Force max component initial, final = 0.476814 9.58675e-06 Final line search alpha, max atom move = 1 9.58675e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.924 | 31.924 | 31.924 | 0.0 | 92.91 Neigh | 0.44624 | 0.44624 | 0.44624 | 0.0 | 1.30 Comm | 0.65314 | 0.65314 | 0.65314 | 0.0 | 1.90 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.00 Modify | 0.023146 | 0.023146 | 0.023146 | 0.0 | 0.07 Other | | 1.313 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 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 : 1480126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480126 -347.45888 -347.45888 55.587529 -114.89643 50.186105 231.47291 -347.45888 0 1480200 -347.45919 -347.45919 -3.0304215 1.8607503 -0.43456574 -10.517449 -347.45919 0 1480300 -347.4592 -347.4592 0.81072932 0.14233562 1.8584604 0.43139197 -347.4592 0 1480400 -347.4592 -347.4592 0.068771707 0.25253991 0.37917926 -0.42540405 -347.4592 0 1480500 -347.4592 -347.4592 -0.065916539 0.02835577 -0.14750137 -0.078604017 -347.4592 0 1480600 -347.4592 -347.4592 -0.0092273015 0.1873956 0.15898147 -0.37405898 -347.4592 0 1480700 -347.4592 -347.4592 -0.049373844 0.094460306 0.021100811 -0.26368265 -347.4592 0 1480800 -347.4592 -347.4592 0.0082104239 -0.015249491 -0.017832194 0.057712957 -347.4592 0 1480900 -347.4592 -347.4592 -0.024953157 -0.0035188628 -0.076290982 0.0049503726 -347.4592 0 1481000 -347.4592 -347.4592 0.018623055 0.021875311 0.045788701 -0.011794847 -347.4592 0 1481100 -347.4592 -347.4592 -0.00046254393 -0.00039082963 0.00025703458 -0.0012538367 -347.4592 0 1481200 -347.4592 -347.4592 -0.0002495692 0.0016453583 0.0019713119 -0.0043653778 -347.4592 0 1481300 -347.4592 -347.4592 3.9408517e-05 0.00020984545 -0.00051873966 0.00042711976 -347.4592 0 1481400 -347.4592 -347.4592 -1.4570076e-07 -1.4530645e-07 -6.4297455e-08 -2.2749836e-07 -347.4592 0 1481454 -347.4592 -347.4592 1.2638707e-09 2.1794808e-09 1.9935552e-09 -3.8142387e-10 -347.4592 0 Loop time of 43.4067 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.458884794 -347.45919956 -347.45919956 Force two-norm initial, final = 0.332621 5.06192e-12 Force max component initial, final = 0.283641 2.67103e-12 Final line search alpha, max atom move = 1 2.67103e-12 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.268 | 40.268 | 40.268 | 0.0 | 92.77 Neigh | 0.32669 | 0.32669 | 0.32669 | 0.0 | 0.75 Comm | 0.83946 | 0.83946 | 0.83946 | 0.0 | 1.93 Output | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.00 Modify | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 0.01 Other | | 1.968 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 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 : 1481454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481454 -347.45057 -347.45057 15.022363 -32.362116 13.651253 63.777951 -347.45057 0 1481500 -347.45061 -347.45061 0.95600076 0.13372132 -0.21421172 2.9484927 -347.45061 0 1481600 -347.45061 -347.45061 -2.0444236 -2.6280232 -1.4247464 -2.0805012 -347.45061 0 1481700 -347.45061 -347.45061 -1.2510594 -2.2823458 -1.0324316 -0.43840079 -347.45061 0 1481800 -347.45061 -347.45061 0.80017574 0.76462727 0.46443369 1.1714663 -347.45061 0 1481900 -347.45061 -347.45061 0.19922407 0.10222807 0.39345549 0.10198866 -347.45061 0 1482000 -347.45061 -347.45061 0.32081733 0.27350775 -0.016659652 0.70560388 -347.45061 0 1482100 -347.45061 -347.45061 0.037361428 0.031435497 -0.020594772 0.10124356 -347.45061 0 1482157 -347.45061 -347.45061 -0.00053205956 0.0037676478 -0.0054482709 8.4444432e-05 -347.45061 0 Loop time of 22.92 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.450573357 -347.450609209 -347.450609209 Force two-norm initial, final = 0.0933146 2.39701e-05 Force max component initial, final = 0.0781562 6.6766e-06 Final line search alpha, max atom move = 1 6.6766e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.415 | 21.415 | 21.415 | 0.0 | 93.43 Neigh | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.44 Comm | 0.30139 | 0.30139 | 0.30139 | 0.0 | 1.31 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020123 | 0.0020123 | 0.0020123 | 0.0 | 0.01 Other | | 1.101 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1482157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482157 -347.46486 -347.46486 -23.445379 53.160033 -20.53067 -102.9655 -347.46486 0 1482200 -347.46493 -347.46493 -4.4846595 -4.600544 -7.571668 -1.2817665 -347.46493 0 1482300 -347.46494 -347.46494 -1.0030225 1.8776741 -0.54654277 -4.3401988 -347.46494 0 1482400 -347.46494 -347.46494 -0.34041675 -0.48979644 -0.42417084 -0.10728297 -347.46494 0 1482500 -347.46494 -347.46494 0.21468667 0.43594576 0.2385507 -0.030436445 -347.46494 0 1482600 -347.46494 -347.46494 -0.060377867 -0.049122536 -0.06621803 -0.065793034 -347.46494 0 1482700 -347.46494 -347.46494 0.10659659 0.087869571 0.092818987 0.13910121 -347.46494 0 1482749 -347.46494 -347.46494 -0.077066759 -0.086923944 -0.071123115 -0.073153217 -347.46494 0 Loop time of 19.3619 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.464863752 -347.464938015 -347.464938015 Force two-norm initial, final = 0.14942 0.000164782 Force max component initial, final = 0.126181 0.000106516 Final line search alpha, max atom move = 1 0.000106516 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.029 | 18.029 | 18.029 | 0.0 | 93.11 Neigh | 0.098443 | 0.098443 | 0.098443 | 0.0 | 0.51 Comm | 0.38206 | 0.38206 | 0.38206 | 0.0 | 1.97 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.01 Other | | 0.8508 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1482749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482749 -347.50123 -347.50123 -62.992957 133.01944 -55.912888 -266.08542 -347.50123 0 1482800 -347.50162 -347.50162 -9.4071451 -4.4835696 -34.308143 10.570277 -347.50162 0 1482900 -347.50165 -347.50165 -1.1160569 -0.6437865 3.3004909 -6.0048752 -347.50165 0 1483000 -347.50165 -347.50165 0.68446053 -0.20735101 -0.43218128 2.6929139 -347.50165 0 1483100 -347.50165 -347.50165 -0.29256719 -0.5293288 -0.20036687 -0.1480059 -347.50165 0 1483200 -347.50165 -347.50165 0.16007172 0.3381807 -0.084743492 0.22677795 -347.50165 0 1483300 -347.50165 -347.50165 0.20168532 0.49218282 0.10657874 0.0062943892 -347.50165 0 1483400 -347.50165 -347.50165 0.055602951 0.096319568 0.1037244 -0.033235119 -347.50165 0 1483500 -347.50165 -347.50165 0.1349913 0.22831458 -0.035936829 0.21259615 -347.50165 0 1483600 -347.50165 -347.50165 -0.0011159963 0.00072235524 -0.0020036383 -0.0020667057 -347.50165 0 1483700 -347.50165 -347.50165 -8.4004199e-05 0.00033786946 -0.00038880453 -0.00020107752 -347.50165 0 1483800 -347.50165 -347.50165 1.3321047e-07 -3.2985322e-06 9.6722294e-06 -5.9740658e-06 -347.50165 0 1483900 -347.50165 -347.50165 2.1646839e-09 3.4068145e-09 -3.4166671e-09 6.5039043e-09 -347.50165 0 1483986 -347.50165 -347.50165 -7.8936127e-09 -5.3640567e-09 -1.3980388e-08 -4.3363932e-09 -347.50165 0 Loop time of 40.7376 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.501228086 -347.50165177 -347.50165177 Force two-norm initial, final = 0.382281 2.66682e-11 Force max component initial, final = 0.326069 1.71315e-11 Final line search alpha, max atom move = 1 1.71315e-11 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.467 | 37.467 | 37.467 | 0.0 | 91.97 Neigh | 0.63002 | 0.63002 | 0.63002 | 0.0 | 1.55 Comm | 0.75772 | 0.75772 | 0.75772 | 0.0 | 1.86 Output | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.00 Modify | 0.023836 | 0.023836 | 0.023836 | 0.0 | 0.06 Other | | 1.858 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1483986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483986 -347.55833 -347.55833 -97.241046 211.40742 -89.719922 -413.41064 -347.55833 0 1484000 -347.55916 -347.55916 -29.804731 3.5348003 -52.142205 -40.806789 -347.55916 0 1484100 -347.55935 -347.55935 -1.0561624 -1.315925 -1.1224566 -0.7301055 -347.55935 0 1484200 -347.55935 -347.55935 -0.041730018 -0.24506103 -0.96121315 1.0810841 -347.55935 0 1484300 -347.55935 -347.55935 1.2568735 0.72486283 2.4303778 0.61537975 -347.55935 0 1484400 -347.55935 -347.55935 -0.044862527 -0.15142177 0.017804419 -0.00097023132 -347.55935 0 1484500 -347.55935 -347.55935 0.1554448 0.06619474 0.1785461 0.22159355 -347.55935 0 1484600 -347.55935 -347.55935 0.06375086 0.091260529 0.088218438 0.011773612 -347.55935 0 1484700 -347.55935 -347.55935 -0.00019281409 -0.0012613636 0.0065067503 -0.005823829 -347.55935 0 1484800 -347.55935 -347.55935 -0.0015920045 -0.0030974176 0.0044308793 -0.0061094751 -347.55935 0 1484900 -347.55935 -347.55935 -0.0011713398 -0.00011395357 -0.0012943358 -0.00210573 -347.55935 0 1485000 -347.55935 -347.55935 -0.0014733705 -0.0063703955 0.00055984587 0.0013904381 -347.55935 0 1485100 -347.55935 -347.55935 -3.9514826e-07 -4.825499e-05 5.0133798e-05 -3.0642522e-06 -347.55935 0 1485148 -347.55935 -347.55935 -8.0644531e-08 -2.8773199e-06 2.8998893e-06 -2.6450304e-07 -347.55935 0 Loop time of 38.4347 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.558332244 -347.559348508 -347.559348508 Force two-norm initial, final = 0.596884 5.0303e-09 Force max component initial, final = 0.506572 3.55317e-09 Final line search alpha, max atom move = 1 3.55317e-09 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.302 | 35.302 | 35.302 | 0.0 | 91.85 Neigh | 0.83083 | 0.83083 | 0.83083 | 0.0 | 2.16 Comm | 0.73657 | 0.73657 | 0.73657 | 0.0 | 1.92 Output | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.00 Modify | 0.023587 | 0.023587 | 0.023587 | 0.0 | 0.06 Other | | 1.542 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 1485148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485148 -347.63382 -347.63382 -128.48009 278.64359 -121.87683 -542.20703 -347.63382 0 1485200 -347.6355 -347.6355 -11.008815 7.6771771 -25.936483 -14.767139 -347.6355 0 1485300 -347.63558 -347.63558 -0.27137692 3.081753 -0.59029178 -3.305592 -347.63558 0 1485400 -347.63558 -347.63558 -2.2924242 -0.93794438 -4.5978853 -1.341443 -347.63558 0 1485500 -347.63558 -347.63558 0.31276335 0.54481978 0.087435082 0.30603519 -347.63558 0 1485600 -347.63558 -347.63558 0.0934284 -0.061367105 0.29916872 0.042483579 -347.63558 0 1485700 -347.63558 -347.63558 -0.010349469 0.053716958 0.01088363 -0.095648996 -347.63558 0 1485724 -347.63558 -347.63558 0.032991497 0.033334431 -0.019924062 0.085564124 -347.63558 0 Loop time of 19.2173 on 1 procs for 576 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.633817507 -347.635581299 -347.635581299 Force two-norm initial, final = 0.784377 0.000116018 Force max component initial, final = 0.664313 0.000104841 Final line search alpha, max atom move = 1 0.000104841 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.272 | 17.272 | 17.272 | 0.0 | 89.88 Neigh | 0.68387 | 0.68387 | 0.68387 | 0.0 | 3.56 Comm | 0.35818 | 0.35818 | 0.35818 | 0.0 | 1.86 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.11 Other | | 0.8806 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485724 -347.72408 -347.72408 -150.70842 335.27246 -149.70221 -637.69551 -347.72408 0 1485800 -347.72653 -347.72653 2.2041939 6.746092 3.275678 -3.4091882 -347.72653 0 1485900 -347.72657 -347.72657 -0.096772401 -0.06509528 -0.17062905 -0.054592876 -347.72657 0 1486000 -347.72657 -347.72657 0.032663068 0.13398063 0.23986199 -0.27585341 -347.72657 0 1486100 -347.72657 -347.72657 -0.14148513 -0.13900079 -0.19528453 -0.090170063 -347.72657 0 1486200 -347.72657 -347.72657 -0.090275848 -0.12959466 -0.1029467 -0.038286183 -347.72657 0 1486300 -347.72657 -347.72657 -0.0039339783 -0.0049669161 -0.0054419605 -0.0013930582 -347.72657 0 1486363 -347.72657 -347.72657 0.0076919785 0.0066107222 0.016231321 0.00023389261 -347.72657 0 Loop time of 21.5716 on 1 procs for 639 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.72407938 -347.726574105 -347.726574105 Force two-norm initial, final = 0.928341 2.15288e-05 Force max component initial, final = 0.781182 1.98821e-05 Final line search alpha, max atom move = 1 1.98821e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 90.04 Neigh | 0.74536 | 0.74536 | 0.74536 | 0.0 | 3.46 Comm | 0.35805 | 0.35805 | 0.35805 | 0.0 | 1.66 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.022228 | 0.022228 | 0.022228 | 0.0 | 0.10 Other | | 1.022 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1486363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486363 -347.8239 -347.8239 -165.22756 376.1776 -173.86571 -697.99459 -347.8239 0 1486400 -347.82679 -347.82679 -141.82287 -64.264705 -198.44535 -162.75856 -347.82679 0 1486500 -347.82693 -347.82693 0.69650683 2.4777501 -0.10130296 -0.2869267 -347.82693 0 1486600 -347.82693 -347.82693 -0.098871133 1.2076627 -1.3769496 -0.12732657 -347.82693 0 1486700 -347.82693 -347.82693 0.051289752 -0.037950637 -0.085405622 0.27722552 -347.82693 0 1486800 -347.82693 -347.82693 0.25322089 0.2778336 0.36893604 0.11289304 -347.82693 0 1486900 -347.82693 -347.82693 -0.10950287 -0.053353038 -0.045400896 -0.22975469 -347.82693 0 1487000 -347.82693 -347.82693 0.16106056 0.095267336 0.11821487 0.26969947 -347.82693 0 1487100 -347.82693 -347.82693 -0.011490949 -0.024241888 -0.0012841873 -0.0089467719 -347.82693 0 1487200 -347.82693 -347.82693 0.0039923945 0.015819877 -0.00065285134 -0.0031898418 -347.82693 0 1487300 -347.82693 -347.82693 0.0013044224 0.00079826938 0.0093396208 -0.006224623 -347.82693 0 1487400 -347.82693 -347.82693 -0.0096623561 -0.020511095 -0.0033803721 -0.0050956013 -347.82693 0 1487500 -347.82693 -347.82693 0.0049990778 0.0080805714 0.012313788 -0.0053971261 -347.82693 0 1487600 -347.82693 -347.82693 0.0021343428 0.0052023739 0.004103531 -0.0029028767 -347.82693 0 1487700 -347.82693 -347.82693 0.00099509923 0.0034150624 0.0040905821 -0.0045203468 -347.82693 0 1487800 -347.82693 -347.82693 0.00070093836 0.00052814343 0.0007576828 0.00081698885 -347.82693 0 1487865 -347.82693 -347.82693 4.142083e-07 2.9124497e-07 4.0751184e-07 5.438681e-07 -347.82693 0 Loop time of 49.3096 on 1 procs for 1502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.823895956 -347.826934278 -347.826934278 Force two-norm initial, final = 1.0236 9.50489e-10 Force max component initial, final = 0.854894 6.66198e-10 Final line search alpha, max atom move = 1 6.66198e-10 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.661 | 45.661 | 45.661 | 0.0 | 92.60 Neigh | 0.65272 | 0.65272 | 0.65272 | 0.0 | 1.32 Comm | 0.76023 | 0.76023 | 0.76023 | 0.0 | 1.54 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.00 Modify | 0.045076 | 0.045076 | 0.045076 | 0.0 | 0.09 Other | | 2.19 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 1487865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487865 -347.92624 -347.92624 -164.86434 397.68984 -191.44784 -700.835 -347.92624 0 1487900 -347.92923 -347.92923 -15.517897 -6.1275633 -8.8209224 -31.605204 -347.92923 0 1488000 -347.92941 -347.92941 1.8819326 2.6527665 -0.83582197 3.8288534 -347.92941 0 1488100 -347.92941 -347.92941 2.5024849 1.877253 3.1177646 2.5124369 -347.92941 0 1488200 -347.92942 -347.92942 0.26012922 -0.12046758 -0.16228007 1.0631353 -347.92942 0 1488300 -347.92942 -347.92942 -0.13823059 0.063038881 -0.0081826497 -0.46954802 -347.92942 0 1488400 -347.92942 -347.92942 0.31437117 0.33825282 0.10667258 0.49818811 -347.92942 0 1488500 -347.92942 -347.92942 -0.11750867 -0.054555769 -0.032945252 -0.26502498 -347.92942 0 1488545 -347.92942 -347.92942 0.072943364 0.094368584 0.10254857 0.021912937 -347.92942 0 Loop time of 23.118 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 = -347.926243379 -347.929415432 -347.929415432 Force two-norm initial, final = 1.04405 0.000174512 Force max component initial, final = 0.858205 0.000125571 Final line search alpha, max atom move = 1 0.000125571 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 89.53 Neigh | 0.89983 | 0.89983 | 0.89983 | 0.0 | 3.89 Comm | 0.40532 | 0.40532 | 0.40532 | 0.0 | 1.75 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0019617 | 0.0019617 | 0.0019617 | 0.0 | 0.01 Other | | 1.113 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 1488545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488545 -348.0221 -348.0221 -151.53596 393.72217 -201.4292 -646.90084 -348.0221 0 1488600 -348.02479 -348.02479 -26.744284 -24.791837 -11.062649 -44.378366 -348.02479 0 1488700 -348.02488 -348.02488 2.7195065 -1.229744 7.2064428 2.1818208 -348.02488 0 1488800 -348.02488 -348.02488 -0.62270867 -2.5550227 0.046286427 0.64061028 -348.02488 0 1488900 -348.02488 -348.02488 -0.85023449 -1.1323949 -1.4586714 0.040362856 -348.02488 0 1489000 -348.02488 -348.02488 0.054162395 0.026986058 0.065879874 0.069621253 -348.02488 0 1489100 -348.02488 -348.02488 0.0062880711 0.0021137279 0.01083307 0.0059174156 -348.02488 0 1489200 -348.02488 -348.02488 0.0061442166 0.0065290105 0.0070794263 0.0048242131 -348.02488 0 1489300 -348.02488 -348.02488 -0.00099365677 0.0051511099 -0.010066207 0.0019341271 -348.02488 0 1489400 -348.02488 -348.02488 -0.00087963073 -0.00039385158 -0.0016413686 -0.00060367203 -348.02488 0 1489500 -348.02488 -348.02488 -0.00042385306 -0.00083939708 -0.00091173443 0.00047957233 -348.02488 0 1489600 -348.02488 -348.02488 -5.2902535e-05 -0.00060869253 0.00036683564 8.3149284e-05 -348.02488 0 1489700 -348.02488 -348.02488 1.435991e-08 6.1072066e-08 -6.5169295e-08 4.7176959e-08 -348.02488 0 1489714 -348.02488 -348.02488 -1.3796852e-08 -6.2631402e-09 -1.5285526e-08 -1.9841889e-08 -348.02488 0 Loop time of 38.7933 on 1 procs for 1169 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.022101315 -348.024879204 -348.024879204 Force two-norm initial, final = 0.986806 3.82954e-11 Force max component initial, final = 0.792007 2.42957e-11 Final line search alpha, max atom move = 1 2.42957e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.631 | 35.631 | 35.631 | 0.0 | 91.85 Neigh | 0.90313 | 0.90313 | 0.90313 | 0.0 | 2.33 Comm | 0.71696 | 0.71696 | 0.71696 | 0.0 | 1.85 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.0033381 | 0.0033381 | 0.0033381 | 0.0 | 0.01 Other | | 1.539 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 90 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 : 1489714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489714 -348.10095 -348.10095 -125.22311 358.30766 -202.47191 -531.50506 -348.10095 0 1489800 -348.10284 -348.10284 -16.406505 1.0521974 -37.743342 -12.52837 -348.10284 0 1489900 -348.10286 -348.10286 0.85625272 1.5794114 0.28783106 0.70151568 -348.10286 0 1490000 -348.10286 -348.10286 0.15008446 0.12459263 -0.43485413 0.76051489 -348.10286 0 1490100 -348.10286 -348.10286 -0.10002937 -0.10630202 -0.2164873 0.022701223 -348.10286 0 1490200 -348.10286 -348.10286 0.0083222412 0.015806981 0.0091847277 -2.4985376e-05 -348.10286 0 1490300 -348.10286 -348.10286 0.0025552544 -0.014306546 -0.0013858651 0.023358174 -348.10286 0 1490400 -348.10286 -348.10286 -0.004971715 -0.0093519119 -0.0038901526 -0.0016730805 -348.10286 0 1490500 -348.10286 -348.10286 -3.0818945e-07 -1.1673931e-06 -1.8369654e-06 2.0797902e-06 -348.10286 0 1490600 -348.10286 -348.10286 -8.4361263e-09 -6.1995537e-08 2.8855876e-08 7.8312813e-09 -348.10286 0 1490636 -348.10286 -348.10286 -3.7819166e-08 -2.4531857e-08 -3.3659299e-08 -5.526634e-08 -348.10286 0 Loop time of 30.8524 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.100950329 -348.102861432 -348.102861432 Force two-norm initial, final = 0.84451 9.24197e-11 Force max component initial, final = 0.650615 6.7659e-11 Final line search alpha, max atom move = 1 6.7659e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.284 | 28.284 | 28.284 | 0.0 | 91.67 Neigh | 0.74956 | 0.74956 | 0.74956 | 0.0 | 2.43 Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.73 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.043325 | 0.043325 | 0.043325 | 0.0 | 0.14 Other | | 1.242 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 1490636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490636 -348.15192 -348.15192 -79.275834 293.81272 -191.08766 -340.55256 -348.15192 0 1490700 -348.15275 -348.15275 -1.0712958 -5.0339212 2.4810989 -0.66106501 -348.15275 0 1490800 -348.15276 -348.15276 0.79337126 -1.2749663 2.5433825 1.1116976 -348.15276 0 1490900 -348.15277 -348.15277 1.0469962 0.60158938 1.3181229 1.2212763 -348.15277 0 1491000 -348.15277 -348.15277 0.13036923 0.029466023 0.21025536 0.1513863 -348.15277 0 1491100 -348.15277 -348.15277 0.18484071 0.56689774 0.50976368 -0.52213928 -348.15277 0 1491200 -348.15277 -348.15277 -0.075837568 0.10072632 -0.18918367 -0.13905535 -348.15277 0 1491300 -348.15277 -348.15277 -0.025481855 -0.032618183 -0.0037506114 -0.040076771 -348.15277 0 1491400 -348.15277 -348.15277 1.669845e-05 0.0037731263 0.0039324089 -0.0076554398 -348.15277 0 1491500 -348.15277 -348.15277 -9.2745056e-08 -2.6104979e-09 -4.8241676e-08 -2.27383e-07 -348.15277 0 1491600 -348.15277 -348.15277 2.2276587e-08 3.7019147e-08 3.2111168e-09 2.6599497e-08 -348.15277 0 1491700 -348.15277 -348.15277 1.5333278e-09 -1.6542608e-10 -7.6594871e-10 5.5313582e-09 -348.15277 0 1491705 -348.15277 -348.15277 -3.487394e-09 -2.9901378e-09 -3.8254249e-09 -3.6466192e-09 -348.15277 0 Loop time of 35.8038 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.151919844 -348.152765574 -348.152765574 Force two-norm initial, final = 0.610937 8.66756e-12 Force max component initial, final = 0.416812 4.68239e-12 Final line search alpha, max atom move = 1 4.68239e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.733 | 32.733 | 32.733 | 0.0 | 91.42 Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 2.98 Comm | 0.60544 | 0.60544 | 0.60544 | 0.0 | 1.69 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.023402 | 0.023402 | 0.023402 | 0.0 | 0.07 Other | | 1.375 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1491705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491705 -348.16581 -348.16581 -18.628799 201.60633 -167.53842 -89.954302 -348.16581 0 1491800 -348.16593 -348.16593 -1.5590921 -2.9529714 -0.87833344 -0.84597148 -348.16593 0 1491900 -348.16593 -348.16593 2.9199807 1.3700648 5.3801337 2.0097434 -348.16593 0 1492000 -348.16593 -348.16593 0.40079644 0.022665533 0.3071751 0.8725487 -348.16593 0 1492100 -348.16593 -348.16593 -0.19230979 -0.46319786 -0.2304063 0.11667481 -348.16593 0 1492200 -348.16593 -348.16593 -0.1711613 -0.29329738 -0.20677764 -0.013408889 -348.16593 0 1492300 -348.16593 -348.16593 -0.026720092 0.025039135 0.094878883 -0.20007829 -348.16593 0 1492400 -348.16593 -348.16593 0.058346492 0.085519524 0.087210482 0.0023094723 -348.16593 0 1492500 -348.16593 -348.16593 0.015114831 0.011278938 0.01360784 0.020457714 -348.16593 0 1492600 -348.16593 -348.16593 -0.0015614647 -0.0011731414 -0.00074928473 -0.0027619679 -348.16593 0 1492700 -348.16593 -348.16593 0.0006466391 0.00075857127 0.00062797453 0.00055337149 -348.16593 0 1492800 -348.16593 -348.16593 7.7519324e-05 4.7100604e-05 4.0094799e-05 0.00014536257 -348.16593 0 1492887 -348.16593 -348.16593 5.3420507e-09 6.7489037e-09 7.2779464e-09 1.999302e-09 -348.16593 0 Loop time of 38.6246 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.165805142 -348.165931173 -348.165931173 Force two-norm initial, final = 0.341932 1.77074e-11 Force max component initial, final = 0.246731 8.90791e-12 Final line search alpha, max atom move = 1 8.90791e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.935 | 35.935 | 35.935 | 0.0 | 93.04 Neigh | 0.36513 | 0.36513 | 0.36513 | 0.0 | 0.95 Comm | 0.64301 | 0.64301 | 0.64301 | 0.0 | 1.66 Output | 0.020938 | 0.020938 | 0.020938 | 0.0 | 0.05 Modify | 0.0033734 | 0.0033734 | 0.0033734 | 0.0 | 0.01 Other | | 1.657 | | | 4.29 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: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1492887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492887 -348.13749 -348.13749 46.285809 85.565661 -135.75464 189.04641 -348.13749 0 1492900 -348.13772 -348.13772 24.640528 18.854626 43.238519 11.828439 -348.13772 0 1493000 -348.13777 -348.13777 -1.4251811 -0.55327331 -0.19948391 -3.5227861 -348.13777 0 1493100 -348.13777 -348.13777 -0.95001379 -0.46698667 -3.5749749 1.1919202 -348.13777 0 1493200 -348.13777 -348.13777 -0.013908694 0.44830297 0.070854176 -0.56088323 -348.13777 0 1493300 -348.13777 -348.13777 0.12727352 -0.0021786334 0.18197771 0.20202148 -348.13777 0 1493400 -348.13777 -348.13777 -0.034197212 -0.060943938 0.038994416 -0.080642115 -348.13777 0 1493500 -348.13777 -348.13777 0.0077877656 0.025495554 0.024864314 -0.026996571 -348.13777 0 1493600 -348.13777 -348.13777 -0.0027599626 -0.021377834 0.022093368 -0.0089954224 -348.13777 0 1493700 -348.13777 -348.13777 -1.1690721e-07 -1.0904177e-06 -7.9791534e-07 1.5376114e-06 -348.13777 0 1493741 -348.13777 -348.13777 7.6974361e-09 1.129815e-07 2.7236957e-08 -1.1712615e-07 -348.13777 0 Loop time of 28.0309 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.137491921 -348.137772212 -348.137772212 Force two-norm initial, final = 0.31262 3.49762e-10 Force max component initial, final = 0.231355 1.43333e-10 Final line search alpha, max atom move = 1 1.43333e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.016 | 26.016 | 26.016 | 0.0 | 92.81 Neigh | 0.46533 | 0.46533 | 0.46533 | 0.0 | 1.66 Comm | 0.39145 | 0.39145 | 0.39145 | 0.0 | 1.40 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.01 Other | | 1.155 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 1493741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493741 -348.06769 -348.06769 115.34791 -35.538496 -97.781951 479.36416 -348.06769 0 1493800 -348.06911 -348.06911 8.8321196 8.2404329 11.294702 6.9612242 -348.06911 0 1493900 -348.06915 -348.06915 -0.33652903 -0.718098 -1.4503857 1.1588966 -348.06915 0 1494000 -348.06915 -348.06915 0.12187769 -0.1191241 -0.74968919 1.2344464 -348.06915 0 1494100 -348.06915 -348.06915 0.017497861 0.01443993 0.028705528 0.0093481255 -348.06915 0 1494200 -348.06915 -348.06915 0.045319531 0.050395913 0.059555316 0.026007365 -348.06915 0 1494299 -348.06915 -348.06915 -0.038215735 -0.0090898936 -0.011487675 -0.094069636 -348.06915 0 Loop time of 18.847 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.067688637 -348.069149347 -348.069149347 Force two-norm initial, final = 0.625206 0.00011693 Force max component initial, final = 0.586674 0.000115117 Final line search alpha, max atom move = 1 0.000115117 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 89.97 Neigh | 0.65396 | 0.65396 | 0.65396 | 0.0 | 3.47 Comm | 0.40676 | 0.40676 | 0.40676 | 0.0 | 2.16 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017906 | 0.017906 | 0.017906 | 0.0 | 0.10 Other | | 0.8118 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52179 ave 52179 max 52179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52179 Ave neighs/atom = 449.819 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 : 1494299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494299 -347.96283 -347.96283 174.96274 -149.88599 -59.843298 734.61752 -347.96283 0 1494300 -347.96304 -347.96304 -115.39033 -138.493 -106.61476 -101.06322 -347.96304 0 1494400 -347.9661 -347.9661 -19.530954 -39.717522 -16.32231 -2.5530307 -347.9661 0 1494500 -347.96612 -347.96612 -0.73414877 -0.18265396 -1.287997 -0.73179532 -347.96612 0 1494600 -347.96612 -347.96612 -0.50840528 -0.94540134 -0.21217605 -0.36763847 -347.96612 0 1494700 -347.96612 -347.96612 0.2239979 0.39611333 0.21057866 0.065301709 -347.96612 0 1494800 -347.96612 -347.96612 0.09995933 0.056800478 0.11532681 0.1277507 -347.96612 0 1494900 -347.96612 -347.96612 -0.12892834 -0.24306981 -0.18316548 0.039450291 -347.96612 0 1495000 -347.96612 -347.96612 -0.038673329 -0.066469398 -0.067748065 0.018197477 -347.96612 0 1495100 -347.96612 -347.96612 -0.0082866629 -0.024111534 -0.013292879 0.012544424 -347.96612 0 1495200 -347.96612 -347.96612 -0.00092999462 -0.0038676886 -0.00039017466 0.0014678794 -347.96612 0 1495300 -347.96612 -347.96612 -0.00012946216 0.00013153563 0.0020038032 -0.0025237253 -347.96612 0 1495400 -347.96612 -347.96612 1.5833743e-07 4.8775659e-07 -8.8910473e-08 7.616617e-08 -347.96612 0 1495474 -347.96612 -347.96612 5.0472759e-09 5.7542758e-10 -2.0081437e-09 1.6574544e-08 -347.96612 0 Loop time of 38.9382 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.962831436 -347.966119069 -347.966119069 Force two-norm initial, final = 0.957687 2.54205e-11 Force max component initial, final = 0.899176 2.02845e-11 Final line search alpha, max atom move = 1 2.02845e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.705 | 35.705 | 35.705 | 0.0 | 91.70 Neigh | 1.0175 | 1.0175 | 1.0175 | 0.0 | 2.61 Comm | 0.66168 | 0.66168 | 0.66168 | 0.0 | 1.70 Output | 0.016958 | 0.016958 | 0.016958 | 0.0 | 0.04 Modify | 0.035919 | 0.035919 | 0.035919 | 0.0 | 0.09 Other | | 1.502 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52136 ave 52136 max 52136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52136 Ave neighs/atom = 449.448 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 : 1495474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495474 -347.83324 -347.83324 218.97909 -246.35336 -26.486904 929.77752 -347.83324 0 1495500 -347.83788 -347.83788 9.5812632 46.075335 105.98169 -123.31324 -347.83788 0 1495600 -347.83834 -347.83834 -1.4428204 -1.2639837 -1.2814719 -1.7830056 -347.83834 0 1495700 -347.83834 -347.83834 -0.31426522 0.58095052 -2.0177486 0.49400241 -347.83834 0 1495800 -347.83834 -347.83834 0.51918071 1.3120784 -0.0505683 0.29603203 -347.83834 0 1495900 -347.83834 -347.83834 0.050162916 -0.050178846 -0.0256645 0.22633209 -347.83834 0 1496000 -347.83834 -347.83834 -0.086883712 -0.072328433 -0.053509955 -0.13481275 -347.83834 0 1496096 -347.83834 -347.83834 0.026076689 6.0475535e-05 0.0041013136 0.074068279 -347.83834 0 Loop time of 20.9243 on 1 procs for 622 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.833238896 -347.83833977 -347.83833977 Force two-norm initial, final = 1.22355 9.22971e-05 Force max component initial, final = 1.13827 9.06614e-05 Final line search alpha, max atom move = 1 9.06614e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 91.13 Neigh | 0.73612 | 0.73612 | 0.73612 | 0.0 | 3.52 Comm | 0.27352 | 0.27352 | 0.27352 | 0.0 | 1.31 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0017879 | 0.0017879 | 0.0017879 | 0.0 | 0.01 Other | | 0.8435 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 1496096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496096 -347.69038 -347.69038 245.31268 -313.9287 2.9347913 1046.932 -347.69038 0 1496100 -347.69444 -347.69444 319.11923 570.8469 -57.907136 444.41791 -347.69444 0 1496200 -347.69664 -347.69664 5.3893976 -5.8956839 20.688391 1.375486 -347.69664 0 1496300 -347.69669 -347.69669 0.54924856 1.1174437 -0.058873086 0.58917508 -347.69669 0 1496400 -347.69669 -347.69669 0.021176725 -0.34315631 -0.20028464 0.60697113 -347.69669 0 1496500 -347.69669 -347.69669 -1.3544857 -0.60337232 -1.0271821 -2.4329028 -347.69669 0 1496600 -347.69669 -347.69669 0.42372862 0.52852514 0.53768363 0.20497711 -347.69669 0 1496700 -347.69669 -347.69669 -0.098860702 -0.27428842 -0.34110662 0.31881294 -347.69669 0 1496800 -347.69669 -347.69669 -0.044788469 -0.016799883 0.020144882 -0.13771041 -347.69669 0 1496900 -347.69669 -347.69669 0.12895285 0.029213189 0.022426292 0.33521908 -347.69669 0 1497000 -347.69669 -347.69669 0.068657182 0.011395259 0.015186689 0.1793896 -347.69669 0 1497100 -347.69669 -347.69669 0.072135066 0.026403635 0.018964512 0.17103705 -347.69669 0 1497200 -347.69669 -347.69669 -0.045395846 -0.022356769 -0.036282781 -0.077547988 -347.69669 0 1497271 -347.69669 -347.69669 0.0045518186 -0.0010906631 -0.0058087013 0.02055482 -347.69669 0 Loop time of 39.2011 on 1 procs for 1175 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.690379288 -347.696686995 -347.696686995 Force two-norm initial, final = 1.38859 2.6434e-05 Force max component initial, final = 1.28199 2.51657e-05 Final line search alpha, max atom move = 1 2.51657e-05 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.052 | 36.052 | 36.052 | 0.0 | 91.97 Neigh | 1.1493 | 1.1493 | 1.1493 | 0.0 | 2.93 Comm | 0.53288 | 0.53288 | 0.53288 | 0.0 | 1.36 Output | 0.01687 | 0.01687 | 0.01687 | 0.0 | 0.04 Modify | 0.023682 | 0.023682 | 0.023682 | 0.0 | 0.06 Other | | 1.426 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1497271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497271 -347.54481 -347.54481 253.63089 -350.63999 19.802785 1091.7299 -347.54481 0 1497300 -347.55091 -347.55091 10.260764 -94.313852 -7.4664549 132.5626 -347.55091 0 1497400 -347.55147 -347.55147 3.3576503 15.340355 -12.595598 7.328193 -347.55147 0 1497500 -347.55147 -347.55147 4.3778868 6.1915492 2.2902705 4.6518406 -347.55147 0 1497600 -347.55147 -347.55147 -0.34266446 -0.14628191 -2.1363687 1.2546572 -347.55147 0 1497700 -347.55147 -347.55147 -0.11324493 -0.83586451 0.88572668 -0.38959697 -347.55147 0 1497800 -347.55147 -347.55147 -0.089702396 -0.0044969316 0.025645817 -0.29025607 -347.55147 0 1497900 -347.55147 -347.55147 0.055100567 0.075678972 0.076889004 0.012733724 -347.55147 0 1498000 -347.55147 -347.55147 -0.0020109091 -0.0066841982 0.005974861 -0.0053233902 -347.55147 0 1498094 -347.55147 -347.55147 0.0086575656 0.011234003 0.0067184453 0.0080202481 -347.55147 0 Loop time of 27.7703 on 1 procs for 823 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.544809891 -347.551472216 -347.551472216 Force two-norm initial, final = 1.45571 2.15645e-05 Force max component initial, final = 1.33722 1.37674e-05 Final line search alpha, max atom move = 1 1.37674e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.915 | 24.915 | 24.915 | 0.0 | 89.72 Neigh | 1.0152 | 1.0152 | 1.0152 | 0.0 | 3.66 Comm | 0.45658 | 0.45658 | 0.45658 | 0.0 | 1.64 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0024638 | 0.0024638 | 0.0024638 | 0.0 | 0.01 Other | | 1.381 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498094 -347.61661 -347.61661 -110.92794 -0.96170762 141.21095 -473.03307 -347.61661 0 1498100 -347.6175 -347.6175 -15.927979 -68.287317 13.359613 7.1437666 -347.6175 0 1498200 -347.61793 -347.61793 2.4942695 3.0015134 2.1152341 2.366061 -347.61793 0 1498300 -347.61794 -347.61794 -0.30422704 -0.14956997 -0.44571559 -0.31739556 -347.61794 0 1498400 -347.61794 -347.61794 -0.66690365 -0.79762603 -0.71620931 -0.48687562 -347.61794 0 1498500 -347.61794 -347.61794 0.026710194 0.042212299 0.060764701 -0.022846419 -347.61794 0 1498600 -347.61794 -347.61794 -0.022759138 -0.0093450765 0.0010893222 -0.060021658 -347.61794 0 1498700 -347.61794 -347.61794 0.0019892269 0.0039140236 0.0035425823 -0.0014889252 -347.61794 0 1498800 -347.61794 -347.61794 -0.0006364095 -0.00051215522 -0.00074706251 -0.00065001077 -347.61794 0 1498829 -347.61794 -347.61794 -4.3274245e-06 -0.00015149134 -0.00019081373 0.00032932279 -347.61794 0 Loop time of 24.6658 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.616613023 -347.617942679 -347.617942679 Force two-norm initial, final = 0.626747 5.07917e-07 Force max component initial, final = 0.579568 4.03518e-07 Final line search alpha, max atom move = 1 4.03518e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 90.39 Neigh | 0.72541 | 0.72541 | 0.72541 | 0.0 | 2.94 Comm | 0.55001 | 0.55001 | 0.55001 | 0.0 | 2.23 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.01 Other | | 1.093 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1498829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498829 -347.4776 -347.4776 236.60488 -367.00348 58.845369 1017.9728 -347.4776 0 1498900 -347.48324 -347.48324 10.297789 14.006302 6.968346 9.91872 -347.48324 0 1499000 -347.48334 -347.48334 -5.4185647 -4.4597227 -1.9097265 -9.886245 -347.48334 0 1499100 -347.48334 -347.48334 1.4390272 2.430665 1.3220415 0.56437527 -347.48334 0 1499200 -347.48334 -347.48334 -0.33220726 -0.53417146 -0.40073914 -0.06171117 -347.48334 0 1499300 -347.48334 -347.48334 0.08825089 0.088213895 0.086398094 0.090140682 -347.48334 0 1499400 -347.48334 -347.48334 0.050574291 0.075632227 0.077042223 -0.00095157542 -347.48334 0 1499500 -347.48334 -347.48334 0.047470439 0.08047175 0.083763727 -0.021824162 -347.48334 0 1499600 -347.48334 -347.48334 2.2391173e-05 2.4992185e-05 -3.180259e-05 7.3983923e-05 -347.48334 0 1499700 -347.48334 -347.48334 -2.2121717e-05 -2.1277564e-05 -1.9854226e-05 -2.5233361e-05 -347.48334 0 1499800 -347.48334 -347.48334 1.8551904e-08 -2.0993416e-08 4.8623249e-08 2.8025879e-08 -347.48334 0 1499900 -347.48334 -347.48334 -3.5932307e-08 -3.041471e-08 -2.8510185e-08 -4.8872026e-08 -347.48334 0 1499931 -347.48334 -347.48334 -6.4357752e-09 -7.1507852e-09 -9.5528771e-09 -2.6036633e-09 -347.48334 0 Loop time of 36.5378 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.477597147 -347.483339107 -347.483339107 Force two-norm initial, final = 1.37401 1.65994e-11 Force max component initial, final = 1.24707 1.17048e-11 Final line search alpha, max atom move = 1 1.17048e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.835 | 33.835 | 33.835 | 0.0 | 92.60 Neigh | 0.61246 | 0.61246 | 0.61246 | 0.0 | 1.68 Comm | 0.69936 | 0.69936 | 0.69936 | 0.0 | 1.91 Output | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.00 Modify | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 0.01 Other | | 1.387 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1499931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499931 -347.35375 -347.35375 219.86268 -351.80348 58.933508 952.45801 -347.35375 0 1500000 -347.35865 -347.35865 -6.3744829 8.5477349 -2.0221543 -25.649029 -347.35865 0 1500100 -347.35869 -347.35869 0.13870154 0.10423903 -0.47540463 0.78727021 -347.35869 0 1500200 -347.35869 -347.35869 0.3417039 2.2459823 1.7627839 -2.9836545 -347.35869 0 1500300 -347.35869 -347.35869 0.0101568 0.032863309 -0.045942126 0.043549215 -347.35869 0 1500400 -347.35869 -347.35869 0.0044732983 0.00032223244 -0.023185064 0.036282727 -347.35869 0 1500500 -347.35869 -347.35869 0.041570394 0.056612172 0.051985246 0.016113764 -347.35869 0 1500600 -347.35869 -347.35869 0.020715475 0.028357498 0.043056407 -0.0092674801 -347.35869 0 1500700 -347.35869 -347.35869 -0.00040824485 -0.00063286099 -0.0025063981 0.0019145246 -347.35869 0 1500800 -347.35869 -347.35869 0.00049740394 0.0003686146 0.00068343812 0.00044015908 -347.35869 0 1500900 -347.35869 -347.35869 0.00018657164 0.00021671373 -0.00065953842 0.0010025396 -347.35869 0 1501000 -347.35869 -347.35869 0.0025238433 0.0028640347 0.0027905208 0.0019169742 -347.35869 0 1501038 -347.35869 -347.35869 1.1182738e-06 5.2197898e-06 4.6114549e-06 -6.4764234e-06 -347.35869 0 Loop time of 36.4883 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.35375408 -347.35869298 -347.35869298 Force two-norm initial, final = 1.28887 4.2418e-08 Force max component initial, final = 1.16713 9.69467e-09 Final line search alpha, max atom move = 1 9.69467e-09 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.669 | 33.669 | 33.669 | 0.0 | 92.27 Neigh | 0.71213 | 0.71213 | 0.71213 | 0.0 | 1.95 Comm | 0.5156 | 0.5156 | 0.5156 | 0.0 | 1.41 Output | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.00 Modify | 0.025543 | 0.025543 | 0.025543 | 0.0 | 0.07 Other | | 1.566 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1501038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501038 -347.24556 -347.24556 193.62993 -315.58355 55.089058 841.38428 -347.24556 0 1501100 -347.2493 -347.2493 -1.4132028 -8.7060863 9.2235841 -4.7571061 -347.2493 0 1501200 -347.24937 -347.24937 -0.42681983 1.3535684 1.5688615 -4.2028894 -347.24937 0 1501300 -347.24938 -347.24938 1.095381 2.8628454 1.1536965 -0.73039894 -347.24938 0 1501400 -347.24938 -347.24938 -1.5093451 -2.1649034 -2.122531 -0.2406008 -347.24938 0 1501500 -347.24938 -347.24938 0.14791939 0.40922538 0.2990179 -0.26448511 -347.24938 0 1501600 -347.24938 -347.24938 -0.2437835 -0.2243329 -0.20338363 -0.30363396 -347.24938 0 1501700 -347.24938 -347.24938 -0.031824029 0.017200264 0.0050467571 -0.11771911 -347.24938 0 1501800 -347.24938 -347.24938 0.018645428 0.025049374 0.043637719 -0.012750809 -347.24938 0 1501900 -347.24938 -347.24938 0.0035832769 0.020033275 0.0037382768 -0.013021721 -347.24938 0 1502000 -347.24938 -347.24938 0.0058158384 0.0063279525 0.001175292 0.0099442708 -347.24938 0 1502100 -347.24938 -347.24938 -0.0021148952 -0.0041199913 -0.0021186329 -0.0001060614 -347.24938 0 1502200 -347.24938 -347.24938 -1.270025e-07 -5.8558283e-06 3.5410961e-06 1.9337247e-06 -347.24938 0 1502293 -347.24938 -347.24938 -1.940343e-08 -1.7416852e-08 -1.3578026e-08 -2.7215414e-08 -347.24938 0 Loop time of 43.2974 on 1 procs for 1255 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 = -347.245561562 -347.249375643 -347.249375643 Force two-norm initial, final = 1.14053 4.84862e-11 Force max component initial, final = 1.0313 3.33553e-11 Final line search alpha, max atom move = 1 3.33553e-11 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.764 | 39.764 | 39.764 | 0.0 | 91.84 Neigh | 0.78543 | 0.78543 | 0.78543 | 0.0 | 1.81 Comm | 0.63532 | 0.63532 | 0.63532 | 0.0 | 1.47 Output | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.00 Modify | 0.0036557 | 0.0036557 | 0.0036557 | 0.0 | 0.01 Other | | 2.108 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51944 ave 51944 max 51944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51944 Ave neighs/atom = 447.793 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 : 1502293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502293 -347.15657 -347.15657 159.72659 -264.53202 46.330424 697.38136 -347.15657 0 1502300 -347.15831 -347.15831 -64.513842 -147.87902 -18.632052 -27.030454 -347.15831 0 1502400 -347.15915 -347.15915 -2.6309174 -10.898119 3.7162732 -0.71090611 -347.15915 0 1502500 -347.15917 -347.15917 -2.7869264 -2.7882005 -0.63277793 -4.9398008 -347.15917 0 1502600 -347.15917 -347.15917 -2.1542995 -1.1074575 -4.2859696 -1.0694713 -347.15917 0 1502700 -347.15917 -347.15917 0.27223316 0.096458039 0.087943041 0.6322984 -347.15917 0 1502800 -347.15917 -347.15917 -0.04845711 -0.13236373 -0.059213006 0.046205402 -347.15917 0 1502900 -347.15917 -347.15917 0.03635135 0.015034977 -0.027155552 0.12117463 -347.15917 0 1503000 -347.15917 -347.15917 -0.00062770051 0.0010689544 -0.0016274076 -0.0013246483 -347.15917 0 1503100 -347.15917 -347.15917 0.005432563 0.00044844705 0.0022769892 0.013572253 -347.15917 0 1503200 -347.15917 -347.15917 0.002490915 0.00067860689 0.00037836601 0.006415772 -347.15917 0 1503299 -347.15917 -347.15917 -0.00047264058 -0.0006799608 -0.00072312707 -1.4833877e-05 -347.15917 0 Loop time of 35.7821 on 1 procs for 1006 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 = -347.156567783 -347.159170678 -347.159170678 Force two-norm initial, final = 0.946496 1.36102e-06 Force max component initial, final = 0.854995 8.86678e-07 Final line search alpha, max atom move = 1 8.86678e-07 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.777 | 32.777 | 32.777 | 0.0 | 91.60 Neigh | 0.90463 | 0.90463 | 0.90463 | 0.0 | 2.53 Comm | 0.62028 | 0.62028 | 0.62028 | 0.0 | 1.73 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.019265 | 0.019265 | 0.019265 | 0.0 | 0.05 Other | | 1.461 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1503299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503299 -347.08907 -347.08907 123.01713 -200.77076 36.969574 532.85258 -347.08907 0 1503300 -347.08918 -347.08918 -86.768799 -111.84018 -52.432229 -96.033984 -347.08918 0 1503400 -347.09057 -347.09057 -13.666926 -24.653696 -0.4699963 -15.877087 -347.09057 0 1503500 -347.09058 -347.09058 2.4425256 2.6825182 3.1864368 1.4586219 -347.09058 0 1503600 -347.09058 -347.09058 -0.38404225 -0.34180626 -0.68278365 -0.12753684 -347.09058 0 1503700 -347.09058 -347.09058 -0.042405539 -0.043269127 -0.036255575 -0.047691915 -347.09058 0 1503800 -347.09058 -347.09058 0.033296242 0.03701069 0.03184788 0.031030154 -347.09058 0 1503900 -347.09058 -347.09058 -0.019088176 -0.0085824564 -0.0044421794 -0.044239891 -347.09058 0 1504000 -347.09058 -347.09058 -0.011862443 -0.004611328 -0.021808727 -0.0091672732 -347.09058 0 1504100 -347.09058 -347.09058 -7.0805345e-07 -0.00035107248 0.00042158041 -7.263209e-05 -347.09058 0 1504106 -347.09058 -347.09058 -0.0010757475 -0.00079163708 -0.001390001 -0.0010456045 -347.09058 0 Loop time of 28.6059 on 1 procs for 807 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 = -347.089065618 -347.09058126 -347.09058126 Force two-norm initial, final = 0.722621 2.3815e-06 Force max component initial, final = 0.653412 1.70468e-06 Final line search alpha, max atom move = 1 1.70468e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.874 | 25.874 | 25.874 | 0.0 | 90.45 Neigh | 0.85474 | 0.85474 | 0.85474 | 0.0 | 2.99 Comm | 0.51599 | 0.51599 | 0.51599 | 0.0 | 1.80 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.01 Other | | 1.358 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1504106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504106 -347.04456 -347.04456 82.647625 -129.77492 25.021253 352.69654 -347.04456 0 1504200 -347.04523 -347.04523 -0.46651091 -0.6577569 0.2514526 -0.99322843 -347.04523 0 1504300 -347.04523 -347.04523 -0.74057461 -0.090095023 0.38059201 -2.5122208 -347.04523 0 1504400 -347.04523 -347.04523 0.30999056 -0.0069453375 0.37320044 0.56371658 -347.04523 0 1504500 -347.04523 -347.04523 -0.0099790758 0.011889527 -0.015407721 -0.026419033 -347.04523 0 1504600 -347.04523 -347.04523 0.035449088 -0.0010076214 0.027480878 0.079874007 -347.04523 0 1504700 -347.04523 -347.04523 -0.0019173843 -0.0050576216 -0.00078749414 9.2962735e-05 -347.04523 0 1504800 -347.04523 -347.04523 -0.00049889605 -0.00069502397 -0.00050701654 -0.00029464765 -347.04523 0 1504900 -347.04523 -347.04523 -4.9674753e-07 -5.0316847e-07 -1.4128305e-06 4.2575637e-07 -347.04523 0 1504987 -347.04523 -347.04523 2.265251e-09 4.2551326e-09 4.1743576e-09 -1.6337372e-09 -347.04523 0 Loop time of 30.9502 on 1 procs for 881 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 = -347.044559743 -347.045231625 -347.045231625 Force two-norm initial, final = 0.477188 1.08829e-11 Force max component initial, final = 0.432564 5.21957e-12 Final line search alpha, max atom move = 1 5.21957e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.517 | 28.517 | 28.517 | 0.0 | 92.14 Neigh | 0.49736 | 0.49736 | 0.49736 | 0.0 | 1.61 Comm | 0.57286 | 0.57286 | 0.57286 | 0.0 | 1.85 Output | 0.016682 | 0.016682 | 0.016682 | 0.0 | 0.05 Modify | 0.022947 | 0.022947 | 0.022947 | 0.0 | 0.07 Other | | 1.324 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 1504987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504987 -347.02387 -347.02387 36.906058 -64.450174 11.132633 164.03571 -347.02387 0 1505000 -347.024 -347.024 -46.685036 -34.355181 -55.518436 -50.181492 -347.024 0 1505100 -347.02403 -347.02403 -4.3023978 -0.59538754 -6.1148927 -6.1969131 -347.02403 0 1505200 -347.02403 -347.02403 1.9465292 3.0565463 1.4815018 1.3015394 -347.02403 0 1505300 -347.02403 -347.02403 -1.0525701 -0.75318784 -1.568061 -0.83646146 -347.02403 0 1505400 -347.02403 -347.02403 -0.22027641 -0.20418535 -0.15204217 -0.30460171 -347.02403 0 1505500 -347.02403 -347.02403 0.11215438 0.1372521 -0.037783236 0.23699427 -347.02403 0 1505600 -347.02403 -347.02403 0.033208515 0.086373619 0.057365196 -0.044113271 -347.02403 0 1505700 -347.02403 -347.02403 -0.0085681704 -0.017733688 -0.0010730164 -0.0068978064 -347.02403 0 1505764 -347.02403 -347.02403 0.0044738683 0.0029624756 0.0049255987 0.0055335305 -347.02403 0 Loop time of 27.7092 on 1 procs for 777 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 = -347.023872339 -347.024030836 -347.024030836 Force two-norm initial, final = 0.224204 1.07513e-05 Force max component initial, final = 0.201203 6.78721e-06 Final line search alpha, max atom move = 1 6.78721e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 91.27 Neigh | 0.95063 | 0.95063 | 0.95063 | 0.0 | 3.43 Comm | 0.56792 | 0.56792 | 0.56792 | 0.0 | 2.05 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.023033 | 0.023033 | 0.023033 | 0.0 | 0.08 Other | | 0.8758 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1505764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505764 -347.02735 -347.02735 -5.3427972 10.787798 -1.6785699 -25.13762 -347.02735 0 1505800 -347.02737 -347.02737 0.72832483 2.1115234 0.26889337 -0.19544229 -347.02737 0 1505900 -347.02737 -347.02737 -0.98715682 -0.23576729 -1.3206275 -1.4050757 -347.02737 0 1506000 -347.02737 -347.02737 0.97328427 1.8919795 0.63607412 0.39179916 -347.02737 0 1506100 -347.02737 -347.02737 -0.60710568 -0.50845595 -1.0089543 -0.30390675 -347.02737 0 1506200 -347.02737 -347.02737 -0.0005270589 0.00056195256 7.720229e-06 -0.0021508495 -347.02737 0 1506300 -347.02737 -347.02737 0.00065804912 0.0007784173 0.00029862982 0.00089710024 -347.02737 0 1506400 -347.02737 -347.02737 -0.00034058599 -0.00042661928 -0.00078888974 0.00019375105 -347.02737 0 1506436 -347.02737 -347.02737 -2.9942564e-05 4.2827423e-05 -1.8801653e-05 -0.00011385346 -347.02737 0 Loop time of 23.327 on 1 procs for 672 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 = -347.027353567 -347.027371985 -347.027371985 Force two-norm initial, final = 0.0389312 1.53482e-07 Force max component initial, final = 0.0308347 1.39657e-07 Final line search alpha, max atom move = 1 1.39657e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.781 | 21.781 | 21.781 | 0.0 | 93.37 Neigh | 0.082769 | 0.082769 | 0.082769 | 0.0 | 0.35 Comm | 0.35887 | 0.35887 | 0.35887 | 0.0 | 1.54 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 1.102 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1506436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506436 -347.05492 -347.05492 -48.870343 79.947321 -14.382294 -212.17606 -347.05492 0 1506500 -347.05517 -347.05517 -4.9994253 -3.2474805 -14.947422 3.1966266 -347.05517 0 1506600 -347.05517 -347.05517 -4.0807065 -4.4989951 -2.7852909 -4.9578335 -347.05517 0 1506700 -347.05517 -347.05517 -0.24225007 -3.1764859 -0.22136335 2.6710991 -347.05517 0 1506800 -347.05517 -347.05517 -0.61905562 -0.2615043 -1.1919617 -0.40370081 -347.05517 0 1506900 -347.05517 -347.05517 0.048316384 -0.061669966 0.25739115 -0.050772035 -347.05517 0 1507000 -347.05517 -347.05517 -0.17831061 -0.1697834 -0.17558509 -0.18956335 -347.05517 0 1507100 -347.05517 -347.05517 -0.0072753706 -0.014326843 0.088387831 -0.095887099 -347.05517 0 1507200 -347.05517 -347.05517 -0.0057128437 0.010639516 0.0070859727 -0.034864019 -347.05517 0 1507300 -347.05517 -347.05517 -0.0022763428 -0.0030423095 -0.001493471 -0.0022932478 -347.05517 0 1507315 -347.05517 -347.05517 0.0024328281 -1.139721e-05 0.0017306496 0.0055792319 -347.05517 0 Loop time of 30.8385 on 1 procs for 879 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 = -347.054916816 -347.055174154 -347.055174154 Force two-norm initial, final = 0.288036 7.54774e-06 Force max component initial, final = 0.260261 6.84377e-06 Final line search alpha, max atom move = 1 6.84377e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.506 | 28.506 | 28.506 | 0.0 | 92.44 Neigh | 0.42753 | 0.42753 | 0.42753 | 0.0 | 1.39 Comm | 0.48986 | 0.48986 | 0.48986 | 0.0 | 1.59 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.022967 | 0.022967 | 0.022967 | 0.0 | 0.07 Other | | 1.392 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1507315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507315 -347.10607 -347.10607 -89.410477 146.67073 -26.049972 -388.85218 -347.10607 0 1507400 -347.10689 -347.10689 -3.3363017 -5.437285 -3.3139787 -1.2576413 -347.10689 0 1507500 -347.10691 -347.10691 3.9111422 5.9943687 3.4683041 2.2707537 -347.10691 0 1507600 -347.10691 -347.10691 -0.20380562 -1.9406073 0.51742386 0.81176658 -347.10691 0 1507700 -347.10691 -347.10691 0.0086746462 0.1749608 0.16322438 -0.31216124 -347.10691 0 1507800 -347.10691 -347.10691 0.031585452 0.016793749 0.043570034 0.034392574 -347.10691 0 1507900 -347.10691 -347.10691 0.0066305996 -0.02532564 0.03350266 0.011714779 -347.10691 0 1508000 -347.10691 -347.10691 -0.0021979994 -0.0015959294 -0.0011813633 -0.0038167055 -347.10691 0 1508100 -347.10691 -347.10691 -0.00055928402 -0.00057621938 -0.0004989473 -0.0006026854 -347.10691 0 1508138 -347.10691 -347.10691 -0.00043641423 0.00012493367 -0.0013597702 -7.4406146e-05 -347.10691 0 Loop time of 29.2165 on 1 procs for 823 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 = -347.106068722 -347.106914013 -347.106914013 Force two-norm initial, final = 0.527428 2.67856e-06 Force max component initial, final = 0.476946 1.66769e-06 Final line search alpha, max atom move = 1 1.66769e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.982 | 26.982 | 26.982 | 0.0 | 92.35 Neigh | 0.71288 | 0.71288 | 0.71288 | 0.0 | 2.44 Comm | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.28 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.00 Modify | 0.0024605 | 0.0024605 | 0.0024605 | 0.0 | 0.01 Other | | 1.143 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1508138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508138 -347.17977 -347.17977 -128.41323 208.6338 -37.61645 -556.25703 -347.17977 0 1508200 -347.18143 -347.18143 0.76043045 14.213392 13.505452 -25.437552 -347.18143 0 1508300 -347.1815 -347.1815 1.7081144 7.8566257 2.2832283 -5.0155108 -347.1815 0 1508400 -347.18151 -347.18151 0.25293819 0.045000032 0.1073265 0.60648805 -347.18151 0 1508500 -347.18151 -347.18151 -0.029328843 0.070523256 -0.010070276 -0.14843951 -347.18151 0 1508600 -347.18151 -347.18151 0.01318015 0.003248619 0.0071355003 0.02915633 -347.18151 0 1508700 -347.18151 -347.18151 0.017019462 0.016515811 -0.021257348 0.055799922 -347.18151 0 1508800 -347.18151 -347.18151 -5.1468048e-06 3.7506565e-05 -2.9206419e-05 -2.374056e-05 -347.18151 0 1508900 -347.18151 -347.18151 2.4579163e-08 1.7828831e-07 8.7030467e-09 -1.1325387e-07 -347.18151 0 1508996 -347.18151 -347.18151 -1.4171566e-08 -9.7949129e-10 -1.0660437e-08 -3.0874768e-08 -347.18151 0 Loop time of 30.8768 on 1 procs for 858 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 = -347.179774798 -347.181508192 -347.181508192 Force two-norm initial, final = 0.753713 4.2835e-11 Force max component initial, final = 0.682195 3.78669e-11 Final line search alpha, max atom move = 1 3.78669e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.082 | 28.082 | 28.082 | 0.0 | 90.95 Neigh | 0.92206 | 0.92206 | 0.92206 | 0.0 | 2.99 Comm | 0.44742 | 0.44742 | 0.44742 | 0.0 | 1.45 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.043275 | 0.043275 | 0.043275 | 0.0 | 0.14 Other | | 1.381 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1508996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508996 -347.27432 -347.27432 -160.00758 264.30769 -44.463737 -699.86668 -347.27432 0 1509000 -347.27594 -347.27594 327.28335 491.05648 606.51288 -115.7193 -347.27594 0 1509100 -347.27711 -347.27711 -1.8921056 -2.4750395 -2.6140953 -0.58718207 -347.27711 0 1509200 -347.27713 -347.27713 0.77809334 0.18161923 2.01518 0.13748076 -347.27713 0 1509300 -347.27713 -347.27713 0.070680767 0.071386654 0.77181565 -0.63116 -347.27713 0 1509400 -347.27713 -347.27713 0.080372717 -0.89052203 0.85010968 0.2815305 -347.27713 0 1509500 -347.27713 -347.27713 0.1560308 0.25662499 0.072683642 0.13878377 -347.27713 0 1509600 -347.27713 -347.27713 0.010063245 -0.022445695 -0.049393653 0.10202908 -347.27713 0 1509700 -347.27713 -347.27713 -0.037071316 -0.018530558 -0.028467478 -0.064215914 -347.27713 0 1509800 -347.27713 -347.27713 -0.0088844132 -0.019794763 -0.0094753063 0.00261683 -347.27713 0 1509900 -347.27713 -347.27713 -0.0026362054 -0.0038201952 -0.0054082722 0.0013198511 -347.27713 0 1510000 -347.27713 -347.27713 -0.0036261056 -0.0042731432 -0.0055752247 -0.001029949 -347.27713 0 1510100 -347.27713 -347.27713 -9.58535e-07 5.072061e-05 6.0711089e-05 -0.0001143073 -347.27713 0 1510200 -347.27713 -347.27713 3.1390081e-08 -8.7545344e-08 -2.734033e-08 2.0905592e-07 -347.27713 0 1510224 -347.27713 -347.27713 5.6235865e-09 4.1262313e-09 6.1358129e-09 6.6087153e-09 -347.27713 0 Loop time of 43.3352 on 1 procs for 1228 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.274322562 -347.277126533 -347.277126533 Force two-norm initial, final = 0.949143 1.52277e-11 Force max component initial, final = 0.858172 8.10417e-12 Final line search alpha, max atom move = 1 8.10417e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.006 | 40.006 | 40.006 | 0.0 | 92.32 Neigh | 0.82293 | 0.82293 | 0.82293 | 0.0 | 1.90 Comm | 0.75502 | 0.75502 | 0.75502 | 0.0 | 1.74 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.0040338 | 0.0040338 | 0.0040338 | 0.0 | 0.01 Other | | 1.746 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510224 -347.38702 -347.38702 -189.80271 304.63602 -51.773263 -822.27089 -347.38702 0 1510300 -347.39091 -347.39091 13.324791 9.5131995 -74.854658 105.31583 -347.39091 0 1510400 -347.39096 -347.39096 -0.24159859 1.371632 -0.60383938 -1.4925884 -347.39096 0 1510500 -347.39096 -347.39096 0.38871439 0.48979811 0.54661789 0.12972715 -347.39096 0 1510600 -347.39096 -347.39096 -0.25007472 -0.54939778 -0.0040114633 -0.19681491 -347.39096 0 1510700 -347.39096 -347.39096 0.05015908 0.19913238 0.014800161 -0.063455298 -347.39096 0 1510800 -347.39096 -347.39096 0.034269984 -0.089925077 0.052172025 0.140563 -347.39096 0 1510900 -347.39096 -347.39096 0.11162343 0.070810626 0.10476593 0.15929375 -347.39096 0 1511000 -347.39096 -347.39096 0.0045599055 0.021811206 0.0010973191 -0.0092288087 -347.39096 0 1511100 -347.39096 -347.39096 0.00058799559 0.00044847308 0.00079222792 0.00052328577 -347.39096 0 1511200 -347.39096 -347.39096 -3.4925844e-05 -0.00012486348 -0.00015099259 0.00017107854 -347.39096 0 1511300 -347.39096 -347.39096 -2.1549823e-06 7.6110452e-07 3.2119406e-06 -1.0437992e-05 -347.39096 0 1511400 -347.39096 -347.39096 -1.0838783e-08 6.7779419e-08 -7.0072196e-08 -3.0223573e-08 -347.39096 0 1511500 -347.39096 -347.39096 -6.6243023e-09 1.7225915e-09 -1.3515034e-08 -8.080464e-09 -347.39096 0 1511540 -347.39096 -347.39096 -1.7375433e-08 -9.5214849e-09 -1.3138252e-08 -2.946656e-08 -347.39096 0 Loop time of 46.2197 on 1 procs for 1316 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 = -347.387015491 -347.390960144 -347.390960144 Force two-norm initial, final = 1.11273 5.64083e-11 Force max component initial, final = 1.00805 3.61275e-11 Final line search alpha, max atom move = 1 3.61275e-11 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.746 | 42.746 | 42.746 | 0.0 | 92.48 Neigh | 0.62035 | 0.62035 | 0.62035 | 0.0 | 1.34 Comm | 0.76052 | 0.76052 | 0.76052 | 0.0 | 1.65 Output | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.00 Modify | 0.0039685 | 0.0039685 | 0.0039685 | 0.0 | 0.01 Other | | 2.088 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1511540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511540 -347.51392 -347.51392 -209.46577 332.6802 -53.739767 -907.33775 -347.51392 0 1511600 -347.51875 -347.51875 11.805226 -1.5515983 33.383085 3.5841899 -347.51875 0 1511700 -347.51884 -347.51884 0.42490258 3.6343208 -0.24786006 -2.111753 -347.51884 0 1511800 -347.51884 -347.51884 -0.31558058 -0.79214842 -0.8052442 0.65065086 -347.51884 0 1511900 -347.51884 -347.51884 -0.079594989 -0.063236492 -0.0088922201 -0.16665625 -347.51884 0 1512000 -347.51884 -347.51884 0.045788989 -0.11132805 0.29582363 -0.047128616 -347.51884 0 1512100 -347.51884 -347.51884 0.073099253 -0.053374058 0.28450478 -0.01183296 -347.51884 0 1512200 -347.51884 -347.51884 0.01197303 -0.1579325 -0.012105935 0.20595753 -347.51884 0 1512300 -347.51884 -347.51884 -0.057339916 -0.074731272 -0.14210691 0.044818434 -347.51884 0 1512400 -347.51884 -347.51884 2.3956386e-05 -0.0047169264 0.011122973 -0.0063341772 -347.51884 0 1512500 -347.51884 -347.51884 4.9162887e-07 5.5524111e-07 5.5947128e-07 3.6017422e-07 -347.51884 0 1512512 -347.51884 -347.51884 6.0004548e-08 -2.8405573e-07 -1.6091319e-07 6.2498256e-07 -347.51884 0 Loop time of 34.6142 on 1 procs for 972 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 = -347.513915083 -347.518844154 -347.518844154 Force two-norm initial, final = 1.22664 1.48109e-09 Force max component initial, final = 1.11206 7.66089e-10 Final line search alpha, max atom move = 1 7.66089e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.382 | 31.382 | 31.382 | 0.0 | 90.66 Neigh | 1.0929 | 1.0929 | 1.0929 | 0.0 | 3.16 Comm | 0.42135 | 0.42135 | 0.42135 | 0.0 | 1.22 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.084338 | 0.084338 | 0.084338 | 0.0 | 0.24 Other | | 1.633 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1512512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512512 -347.64941 -347.64941 -221.59087 340.00461 -52.365967 -952.41124 -347.64941 0 1512600 -347.6549 -347.6549 -58.906692 -152.56431 -40.113419 15.957648 -347.6549 0 1512700 -347.65495 -347.65495 -4.343408 -2.4065588 -7.4047819 -3.2188833 -347.65495 0 1512800 -347.65495 -347.65495 0.71480544 0.76090016 -0.35052974 1.7340459 -347.65495 0 1512900 -347.65495 -347.65495 -0.16082457 0.014563468 -0.074617592 -0.4224196 -347.65495 0 1513000 -347.65495 -347.65495 0.29756436 0.066003538 -0.030705432 0.85739496 -347.65495 0 1513100 -347.65495 -347.65495 -0.22139273 -0.10144447 -0.12583021 -0.43690351 -347.65495 0 1513200 -347.65495 -347.65495 -0.019251588 0.050365872 0.048744075 -0.15686471 -347.65495 0 1513300 -347.65495 -347.65495 0.0012824997 -0.011509678 0.00089442722 0.01446275 -347.65495 0 1513400 -347.65495 -347.65495 0.004062453 0.0021824128 -0.00069830485 0.010703251 -347.65495 0 1513500 -347.65495 -347.65495 -0.0034642723 -0.0023838304 -0.0035089241 -0.0045000624 -347.65495 0 1513600 -347.65495 -347.65495 1.8429363e-06 -0.00010427705 -0.00015370495 0.0002635108 -347.65495 0 1513700 -347.65495 -347.65495 1.4598792e-07 3.2785461e-07 4.890998e-07 -3.7899067e-07 -347.65495 0 1513714 -347.65495 -347.65495 6.36078e-09 2.2609195e-08 2.6081412e-08 -2.9608267e-08 -347.65495 0 Loop time of 42.0078 on 1 procs for 1202 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 = -347.649409433 -347.654951977 -347.654951977 Force two-norm initial, final = 1.28387 1.09929e-10 Force max component initial, final = 1.16699 3.62841e-11 Final line search alpha, max atom move = 1 3.62841e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.718 | 38.718 | 38.718 | 0.0 | 92.17 Neigh | 0.71488 | 0.71488 | 0.71488 | 0.0 | 1.70 Comm | 0.54735 | 0.54735 | 0.54735 | 0.0 | 1.30 Output | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.00 Modify | 0.0033615 | 0.0033615 | 0.0033615 | 0.0 | 0.01 Other | | 2.024 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 1513714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513714 -347.78595 -347.78595 -221.50062 325.06489 -44.327629 -945.23913 -347.78595 0 1513800 -347.79135 -347.79135 -41.631237 -12.944338 -43.416771 -68.5326 -347.79135 0 1513900 -347.79151 -347.79151 -6.9244142 13.985645 -11.173456 -23.585431 -347.79151 0 1514000 -347.79151 -347.79151 -0.29316206 3.3488247 -1.5121884 -2.7161224 -347.79151 0 1514100 -347.79151 -347.79151 -0.16388456 -0.0082149956 -0.55364319 0.070204523 -347.79151 0 1514200 -347.79151 -347.79151 -0.13022575 0.10236493 -0.16210759 -0.3309346 -347.79151 0 1514300 -347.79151 -347.79151 -0.0076033532 0.017995561 -0.23179044 0.19098482 -347.79151 0 1514400 -347.79151 -347.79151 0.20475964 0.038539592 0.29871109 0.27702824 -347.79151 0 1514500 -347.79151 -347.79151 0.14729405 0.1642515 0.24480495 0.032825699 -347.79151 0 1514600 -347.79151 -347.79151 0.035740819 0.19926895 0.20304208 -0.29508858 -347.79151 0 1514700 -347.79151 -347.79151 0.17783254 0.21545507 0.21458289 0.10345966 -347.79151 0 1514800 -347.79151 -347.79151 -0.040467151 -0.068873304 -0.057588917 0.0050607696 -347.79151 0 1514900 -347.79151 -347.79151 -0.055536152 -0.049404556 -0.089974343 -0.027229557 -347.79151 0 1515000 -347.79151 -347.79151 -0.0037730532 -0.0045553008 -0.0043496743 -0.0024141846 -347.79151 0 1515012 -347.79151 -347.79151 -0.0024284712 0.0049401894 0.0054340136 -0.017659616 -347.79151 0 Loop time of 46.1687 on 1 procs for 1298 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 = -347.785945553 -347.791511909 -347.791511909 Force two-norm initial, final = 1.26915 2.48783e-05 Force max component initial, final = 1.15788 2.16357e-05 Final line search alpha, max atom move = 1 2.16357e-05 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.907 | 41.907 | 41.907 | 0.0 | 90.77 Neigh | 1.7158 | 1.7158 | 1.7158 | 0.0 | 3.72 Comm | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.36 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.023544 | 0.023544 | 0.023544 | 0.0 | 0.05 Other | | 1.896 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1515012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515012 -347.91409 -347.91409 -204.64036 284.35462 -26.024887 -872.25081 -347.91409 0 1515100 -347.91886 -347.91886 -7.2130965 -10.965116 -5.045458 -5.6287151 -347.91886 0 1515200 -347.91893 -347.91893 0.19609369 0.59669508 0.43001071 -0.43842473 -347.91893 0 1515300 -347.91893 -347.91893 0.74103682 0.99968945 0.074218725 1.1492023 -347.91893 0 1515400 -347.91893 -347.91893 -0.22959628 -0.23155137 0.46296838 -0.92020586 -347.91893 0 1515500 -347.91893 -347.91893 0.26894984 0.34024853 0.21523127 0.25136971 -347.91893 0 1515600 -347.91893 -347.91893 0.18518389 0.10709533 0.21111586 0.23734047 -347.91893 0 1515700 -347.91893 -347.91893 -0.048469457 -0.066830304 -0.060566142 -0.018011925 -347.91893 0 1515800 -347.91893 -347.91893 0.00059548513 -0.018841775 0.0067548424 0.013873388 -347.91893 0 1515900 -347.91893 -347.91893 0.022047027 0.041269495 0.040139323 -0.015267738 -347.91893 0 1516000 -347.91893 -347.91893 0.011396751 0.020849942 0.023276491 -0.0099361799 -347.91893 0 1516100 -347.91893 -347.91893 -0.0055361073 -0.0053596154 -0.0059057512 -0.0053429552 -347.91893 0 1516200 -347.91893 -347.91893 0.0036485863 0.0011888976 0.0010005583 0.0087563031 -347.91893 0 1516300 -347.91893 -347.91893 0.0010640212 0.00043597029 0.00035028125 0.0024058121 -347.91893 0 1516400 -347.91893 -347.91893 2.2583897e-09 2.1208066e-06 -5.6210015e-07 -1.5519313e-06 -347.91893 0 1516441 -347.91893 -347.91893 -4.1608424e-08 -1.1937196e-06 1.2397112e-06 -1.7081681e-07 -347.91893 0 Loop time of 49.847 on 1 procs for 1429 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 = -347.914088063 -347.918929557 -347.918929557 Force two-norm initial, final = 1.16508 2.31049e-09 Force max component initial, final = 1.06819 1.51795e-09 Final line search alpha, max atom move = 1 1.51795e-09 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.768 | 45.768 | 45.768 | 0.0 | 91.82 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 2.32 Comm | 0.7789 | 0.7789 | 0.7789 | 0.0 | 1.56 Output | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.00 Modify | 0.0036006 | 0.0036006 | 0.0036006 | 0.0 | 0.01 Other | | 2.142 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 92 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 : 1516441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516441 -348.02296 -348.02296 -173.48733 214.92761 -3.7048173 -731.6848 -348.02296 0 1516500 -348.02633 -348.02633 40.941937 45.322446 27.282819 50.220547 -348.02633 0 1516600 -348.02642 -348.02642 1.0655733 -0.63727678 2.3809302 1.4530664 -348.02642 0 1516700 -348.02642 -348.02642 -0.12279056 -0.74851359 0.48552135 -0.10537943 -348.02642 0 1516800 -348.02642 -348.02642 0.024558666 0.044834662 0.05215557 -0.023314232 -348.02642 0 1516900 -348.02642 -348.02642 -0.029943668 -0.057326249 0.031898012 -0.064402769 -348.02642 0 1517000 -348.02642 -348.02642 -0.049168849 -0.008981689 -0.048673769 -0.08985109 -348.02642 0 1517100 -348.02642 -348.02642 -0.019640483 0.002249983 0.0034881554 -0.064659587 -348.02642 0 1517200 -348.02642 -348.02642 -0.0098126477 0.001831934 0.0033127864 -0.034582664 -348.02642 0 1517262 -348.02642 -348.02642 0.011955328 -0.00033540668 -0.0018980831 0.038099473 -348.02642 0 Loop time of 28.6888 on 1 procs for 821 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 = -348.022961405 -348.026421675 -348.026421675 Force two-norm initial, final = 0.969133 4.71326e-05 Force max component initial, final = 0.895835 4.66536e-05 Final line search alpha, max atom move = 1 4.66536e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.43 | 26.43 | 26.43 | 0.0 | 92.13 Neigh | 0.5102 | 0.5102 | 0.5102 | 0.0 | 1.78 Comm | 0.41186 | 0.41186 | 0.41186 | 0.0 | 1.44 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.08 Other | | 1.314 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1517262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517262 -348.10177 -348.10177 -124.95188 119.0638 28.381026 -522.30045 -348.10177 0 1517300 -348.10347 -348.10347 -82.643331 -115.12972 -90.754805 -42.045468 -348.10347 0 1517400 -348.10357 -348.10357 -1.9476134 -0.860426 -2.5837776 -2.3986366 -348.10357 0 1517500 -348.10357 -348.10357 0.91856944 -1.5401133 1.4990413 2.7967802 -348.10357 0 1517600 -348.10357 -348.10357 0.60708636 1.5774349 -0.20505288 0.44887703 -348.10357 0 1517700 -348.10357 -348.10357 -0.0079029281 -0.036694121 0.055407854 -0.042422518 -348.10357 0 1517800 -348.10357 -348.10357 0.037003727 0.12069304 -0.0015358256 -0.0081460318 -348.10357 0 Loop time of 18.9843 on 1 procs for 538 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 = -348.101769122 -348.103569841 -348.103569841 Force two-norm initial, final = 0.683116 0.000149096 Force max component initial, final = 0.639349 0.000147701 Final line search alpha, max atom move = 1 0.000147701 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.307 | 17.307 | 17.307 | 0.0 | 91.16 Neigh | 0.48411 | 0.48411 | 0.48411 | 0.0 | 2.55 Comm | 0.21933 | 0.21933 | 0.21933 | 0.0 | 1.16 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.01 Other | | 0.9726 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517800 -348.14193 -348.14193 -62.893792 6.9327721 65.801515 -261.41566 -348.14193 0 1517900 -348.14241 -348.14241 -3.4884152 4.8729213 1.4823775 -16.820544 -348.14241 0 1518000 -348.14241 -348.14241 0.50215528 -0.36591707 -0.85661669 2.7289996 -348.14241 0 1518100 -348.14242 -348.14242 0.61119347 0.74394244 0.75021209 0.33942588 -348.14242 0 1518200 -348.14242 -348.14242 -1.1069193 -0.95647465 -1.4588176 -0.90546564 -348.14242 0 1518300 -348.14242 -348.14242 -0.020619935 0.013243414 -0.045112368 -0.029990851 -348.14242 0 1518400 -348.14242 -348.14242 0.00063575312 0.0033446115 -0.0007658319 -0.00067152029 -348.14242 0 1518500 -348.14242 -348.14242 -0.0060710724 -0.0054418704 -0.0099419258 -0.0028294211 -348.14242 0 1518600 -348.14242 -348.14242 -1.9529694e-07 -9.1366881e-07 4.4750681e-08 2.8302732e-07 -348.14242 0 1518700 -348.14242 -348.14242 -1.8125287e-08 1.0911861e-09 -2.4434737e-08 -3.1032309e-08 -348.14242 0 1518726 -348.14242 -348.14242 -2.7496684e-09 -4.8221431e-09 -4.8418022e-09 1.4149402e-09 -348.14242 0 Loop time of 33.0055 on 1 procs for 926 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 = -348.141930936 -348.142415906 -348.142415906 Force two-norm initial, final = 0.344447 1.24748e-11 Force max component initial, final = 0.319954 5.92545e-12 Final line search alpha, max atom move = 1 5.92545e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.904 | 29.904 | 29.904 | 0.0 | 90.60 Neigh | 1.2729 | 1.2729 | 1.2729 | 0.0 | 3.86 Comm | 0.57331 | 0.57331 | 0.57331 | 0.0 | 1.74 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0023556 | 0.0023556 | 0.0023556 | 0.0 | 0.01 Other | | 1.253 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1518726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518726 -348.1396 -348.1396 3.1955889 -113.276 103.17647 19.686292 -348.1396 0 1518800 -348.13966 -348.13966 -0.27825364 -0.20642867 -0.33511734 -0.2932149 -348.13966 0 1518900 -348.13966 -348.13966 0.86936866 -0.7715961 3.0793617 0.3003404 -348.13966 0 1519000 -348.13966 -348.13966 -0.14719222 0.10586273 -0.13325109 -0.41418829 -348.13966 0 1519100 -348.13966 -348.13966 0.064003555 -0.062857425 0.26981052 -0.014942429 -348.13966 0 1519200 -348.13966 -348.13966 0.066168555 0.18631237 0.082486386 -0.070293093 -348.13966 0 1519243 -348.13966 -348.13966 0.10325648 0.12629494 0.18340636 6.8131162e-05 -348.13966 0 Loop time of 17.8938 on 1 procs for 517 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 = -348.139603249 -348.139658119 -348.139658119 Force two-norm initial, final = 0.191442 0.000275233 Force max component initial, final = 0.138633 0.000224445 Final line search alpha, max atom move = 1 0.000224445 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 93.01 Neigh | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.75 Comm | 0.23591 | 0.23591 | 0.23591 | 0.0 | 1.32 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.01756 | 0.01756 | 0.01756 | 0.0 | 0.10 Other | | 0.8628 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519243 -348.09687 -348.09687 70.304127 -224.4922 136.59029 298.8143 -348.09687 0 1519300 -348.09747 -348.09747 3.7760763 -0.78845354 -1.1802232 13.296906 -348.09747 0 1519400 -348.09749 -348.09749 -0.043643191 2.1737257 -1.9877062 -0.31694907 -348.09749 0 1519500 -348.09749 -348.09749 0.026530035 2.1286163 -1.3305466 -0.71847953 -348.09749 0 1519600 -348.09749 -348.09749 -0.082262936 -0.18779612 -0.26214832 0.20315564 -348.09749 0 1519700 -348.09749 -348.09749 0.063668137 0.056613768 0.12691594 0.007474699 -348.09749 0 1519800 -348.09749 -348.09749 -0.0078324386 -0.0090329974 -0.010890471 -0.003573847 -348.09749 0 1519900 -348.09749 -348.09749 0.00019266311 0.0017210662 0.0021126678 -0.0032557447 -348.09749 0 1519986 -348.09749 -348.09749 -6.5789812e-05 -9.3807318e-05 5.3555416e-05 -0.00015711753 -348.09749 0 Loop time of 26.0619 on 1 procs for 743 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 = -348.096868403 -348.097490634 -348.097490634 Force two-norm initial, final = 0.499207 3.43139e-07 Force max component initial, final = 0.365704 1.92276e-07 Final line search alpha, max atom move = 1 1.92276e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.925 | 23.925 | 23.925 | 0.0 | 91.80 Neigh | 0.53561 | 0.53561 | 0.53561 | 0.0 | 2.06 Comm | 0.45704 | 0.45704 | 0.45704 | 0.0 | 1.75 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0019491 | 0.0019491 | 0.0019491 | 0.0 | 0.01 Other | | 1.142 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519986 -348.02123 -348.02123 124.23529 -315.18588 160.25756 527.63419 -348.02123 0 1520000 -348.02274 -348.02274 -17.996924 -32.678947 -1.3157988 -19.996025 -348.02274 0 1520100 -348.02302 -348.02302 -1.2602715 -13.432748 13.523429 -3.8714951 -348.02302 0 1520200 -348.02303 -348.02303 -5.3742652 -1.7910275 -7.0201645 -7.3116036 -348.02303 0 1520300 -348.02303 -348.02303 -1.8765672 -3.4014419 -0.61601087 -1.612249 -348.02303 0 1520400 -348.02303 -348.02303 0.14637098 0.11051469 -0.033761434 0.36235969 -348.02303 0 1520500 -348.02303 -348.02303 -0.33149436 -0.53927786 0.10587507 -0.56108029 -348.02303 0 1520600 -348.02303 -348.02303 -0.061222633 -0.075676817 -0.080290904 -0.027700177 -348.02303 0 1520700 -348.02303 -348.02303 0.029760436 -0.063826161 0.011526901 0.14158057 -348.02303 0 1520800 -348.02303 -348.02303 -0.0069374454 -0.0078059196 -0.0029564838 -0.010049933 -348.02303 0 1520859 -348.02303 -348.02303 0.00045323311 0.0023686916 0.0011257612 -0.0021347535 -348.02303 0 Loop time of 31.226 on 1 procs for 873 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.021233034 -348.023027328 -348.023027328 Force two-norm initial, final = 0.800395 4.22696e-06 Force max component initial, final = 0.645794 2.90024e-06 Final line search alpha, max atom move = 1 2.90024e-06 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.601 | 28.601 | 28.601 | 0.0 | 91.59 Neigh | 0.87267 | 0.87267 | 0.87267 | 0.0 | 2.79 Comm | 0.4243 | 0.4243 | 0.4243 | 0.0 | 1.36 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0025105 | 0.0025105 | 0.0025105 | 0.0 | 0.01 Other | | 1.325 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1520859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520859 -347.92332 -347.92332 161.60366 -380.06799 172.11051 692.76845 -347.92332 0 1520900 -347.92611 -347.92611 -18.897929 -16.413596 -25.10407 -15.176122 -347.92611 0 1521000 -347.92629 -347.92629 0.23010427 5.2009562 2.3697563 -6.8803996 -347.92629 0 1521100 -347.92629 -347.92629 -0.079136699 -0.18567832 0.15530815 -0.20703993 -347.92629 0 1521200 -347.92629 -347.92629 -0.34523403 -0.4390063 0.0049805303 -0.60167633 -347.92629 0 1521300 -347.92629 -347.92629 -0.079361576 -0.13365473 0.09435953 -0.19878953 -347.92629 0 1521400 -347.92629 -347.92629 0.017017401 -0.0045620966 -0.017942939 0.073557239 -347.92629 0 1521500 -347.92629 -347.92629 0.032823361 -0.0022270774 0.00065856914 0.10003859 -347.92629 0 1521600 -347.92629 -347.92629 0.012118012 0.0026836328 -0.0034714651 0.037141868 -347.92629 0 1521700 -347.92629 -347.92629 -0.0030897651 -0.00064536188 -0.0051386698 -0.0034852637 -347.92629 0 1521702 -347.92629 -347.92629 0.0014799113 -0.0082818674 0.0058381198 0.0068834816 -347.92629 0 Loop time of 30.0808 on 1 procs for 843 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 = -347.923319293 -347.926288398 -347.926288398 Force two-norm initial, final = 1.02058 1.61342e-05 Force max component initial, final = 0.848021 1.01425e-05 Final line search alpha, max atom move = 1 1.01425e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.424 | 27.424 | 27.424 | 0.0 | 91.17 Neigh | 0.79258 | 0.79258 | 0.79258 | 0.0 | 2.63 Comm | 0.49164 | 0.49164 | 0.49164 | 0.0 | 1.63 Output | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.08 Modify | 0.0027235 | 0.0027235 | 0.0027235 | 0.0 | 0.01 Other | | 1.347 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1521702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521702 -347.81434 -347.81434 184.52068 -406.29033 173.34057 786.5118 -347.81434 0 1521800 -347.81804 -347.81804 -5.0141975 -8.7968585 -23.362772 17.117038 -347.81804 0 1521900 -347.81804 -347.81804 -2.0451395 -0.585362 -3.6579187 -1.8921379 -347.81804 0 1522000 -347.81804 -347.81804 -0.38491814 -0.20292781 0.037818416 -0.98964502 -347.81804 0 1522100 -347.81804 -347.81804 0.39446515 0.77966411 -0.62410599 1.0278373 -347.81804 0 1522200 -347.81804 -347.81804 0.17909815 -0.35496661 0.47037778 0.4218833 -347.81804 0 1522300 -347.81804 -347.81804 0.032052834 -0.035052926 -0.018976172 0.1501876 -347.81804 0 1522331 -347.81804 -347.81804 0.050132411 0.080625788 0.065093641 0.0046778039 -347.81804 0 Loop time of 22.4906 on 1 procs for 629 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 = -347.81433826 -347.818041856 -347.818041856 Force two-norm initial, final = 1.13915 0.000128318 Force max component initial, final = 0.962939 9.87595e-05 Final line search alpha, max atom move = 1 9.87595e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 89.56 Neigh | 0.77297 | 0.77297 | 0.77297 | 0.0 | 3.44 Comm | 0.48 | 0.48 | 0.48 | 0.0 | 2.13 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.022169 | 0.022169 | 0.022169 | 0.0 | 0.10 Other | | 1.073 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 73 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522331 -347.70433 -347.70433 189.44599 -404.68129 165.02944 807.98981 -347.70433 0 1522400 -347.70807 -347.70807 100.45824 104.49223 94.957666 101.92483 -347.70807 0 1522500 -347.70814 -347.70814 0.7747966 1.087315 0.076150403 1.1609244 -347.70814 0 1522600 -347.70814 -347.70814 -1.4323064 -0.20178977 -2.7998201 -1.2953094 -347.70814 0 1522700 -347.70814 -347.70814 0.15722711 0.13618216 0.12564213 0.20985705 -347.70814 0 1522800 -347.70814 -347.70814 -0.31051647 -0.78710686 0.009809586 -0.15425214 -347.70814 0 1522900 -347.70814 -347.70814 -0.19729577 -0.046466898 -0.4458683 -0.099552107 -347.70814 0 1523000 -347.70814 -347.70814 0.22815446 0.14430878 0.31115644 0.22899816 -347.70814 0 1523100 -347.70814 -347.70814 0.0147267 0.026691344 0.0082093375 0.0092794182 -347.70814 0 1523200 -347.70814 -347.70814 0.013162887 0.023901938 -0.029419812 0.045006537 -347.70814 0 1523300 -347.70814 -347.70814 0.0013723773 0.0077832339 -0.0037842851 0.00011818307 -347.70814 0 1523400 -347.70814 -347.70814 0.0001041928 -0.00010331363 0.00023135838 0.00018453365 -347.70814 0 1523500 -347.70814 -347.70814 -0.0002272543 -6.4358414e-05 -0.00029710325 -0.00032030125 -347.70814 0 1523600 -347.70814 -347.70814 -1.8308098e-05 -8.3478491e-06 -6.6344234e-05 1.976779e-05 -347.70814 0 1523700 -347.70814 -347.70814 -1.1754778e-07 3.3627052e-07 -2.712618e-07 -4.1765206e-07 -347.70814 0 1523735 -347.70814 -347.70814 4.9126713e-08 4.5120954e-08 3.6712432e-08 6.5546752e-08 -347.70814 0 Loop time of 49.3489 on 1 procs for 1404 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 = -347.704330951 -347.708140137 -347.708140137 Force two-norm initial, final = 1.16031 1.42267e-10 Force max component initial, final = 0.989437 8.02563e-11 Final line search alpha, max atom move = 1 8.02563e-11 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.48 | 45.48 | 45.48 | 0.0 | 92.16 Neigh | 0.79317 | 0.79317 | 0.79317 | 0.0 | 1.61 Comm | 0.69951 | 0.69951 | 0.69951 | 0.0 | 1.42 Output | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.00 Modify | 0.00422 | 0.00422 | 0.00422 | 0.0 | 0.01 Other | | 2.371 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1523735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523735 -347.60134 -347.60134 179.21377 -376.30951 147.81343 766.1374 -347.60134 0 1523800 -347.60466 -347.60466 -10.048629 -0.73516424 -11.991284 -17.419439 -347.60466 0 1523900 -347.60471 -347.60471 5.7576613 7.6736666 0.35986257 9.2394548 -347.60471 0 1524000 -347.60471 -347.60471 1.2404381 0.030251675 4.3045641 -0.61350139 -347.60471 0 1524100 -347.60471 -347.60471 0.04827352 0.12228411 0.13193483 -0.10939838 -347.60471 0 1524200 -347.60471 -347.60471 0.47505019 0.31815306 0.59524607 0.51175144 -347.60471 0 1524280 -347.60471 -347.60471 0.019826645 0.0071874437 -0.058996361 0.11128885 -347.60471 0 Loop time of 19.8033 on 1 procs for 545 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 = -347.601341974 -347.604709657 -347.604709657 Force two-norm initial, final = 1.09438 0.000161055 Force max component initial, final = 0.938388 0.000136295 Final line search alpha, max atom move = 1 0.000136295 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.548 | 17.548 | 17.548 | 0.0 | 88.61 Neigh | 0.88798 | 0.88798 | 0.88798 | 0.0 | 4.48 Comm | 0.40151 | 0.40151 | 0.40151 | 0.0 | 2.03 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.0015895 | 0.0015895 | 0.0015895 | 0.0 | 0.01 Other | | 0.9639 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 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 : 1524280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524280 -347.51134 -347.51134 157.76755 -326.88946 124.594 675.59812 -347.51134 0 1524300 -347.51368 -347.51368 16.789893 10.598512 18.940288 20.830878 -347.51368 0 1524400 -347.51392 -347.51392 -1.7389478 -3.1652048 -3.5531305 1.501492 -347.51392 0 1524500 -347.51393 -347.51393 1.6075359 4.2772773 -2.3769761 2.9223065 -347.51393 0 1524600 -347.51393 -347.51393 -0.58006042 -0.81759704 -0.75267649 -0.16990772 -347.51393 0 1524700 -347.51393 -347.51393 0.1465488 -0.14179402 0.24614952 0.3352909 -347.51393 0 1524800 -347.51393 -347.51393 -0.49873074 -1.1387143 -0.54165213 0.18417424 -347.51393 0 1524900 -347.51393 -347.51393 -0.19012952 -0.18531489 -0.14612721 -0.23894646 -347.51393 0 1525000 -347.51393 -347.51393 0.035817916 -0.0060356108 0.026436677 0.087052681 -347.51393 0 1525100 -347.51393 -347.51393 0.026401806 0.041629712 0.036633113 0.00094259268 -347.51393 0 1525200 -347.51393 -347.51393 0.029980415 0.052391783 0.055143757 -0.017594296 -347.51393 0 1525300 -347.51393 -347.51393 0.0033951182 -0.00058099114 -0.0004783606 0.011244706 -347.51393 0 1525400 -347.51393 -347.51393 0.004319197 0.0036383122 0.0033657807 0.005953498 -347.51393 0 1525490 -347.51393 -347.51393 0.0029952021 0.004568339 0.003806913 0.00061035435 -347.51393 0 Loop time of 42.4581 on 1 procs for 1210 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 = -347.511338234 -347.513927812 -347.513927812 Force two-norm initial, final = 0.961268 8.34139e-06 Force max component initial, final = 0.827665 5.59869e-06 Final line search alpha, max atom move = 1 5.59869e-06 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.838 | 38.838 | 38.838 | 0.0 | 91.47 Neigh | 0.74665 | 0.74665 | 0.74665 | 0.0 | 1.76 Comm | 0.61063 | 0.61063 | 0.61063 | 0.0 | 1.44 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.065014 | 0.065014 | 0.065014 | 0.0 | 0.15 Other | | 2.198 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1525490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525490 -347.43859 -347.43859 129.38202 -261.83111 99.094921 550.88226 -347.43859 0 1525500 -347.43994 -347.43994 4.4140658 33.163157 18.865057 -38.786016 -347.43994 0 1525600 -347.44029 -347.44029 -0.50425229 -0.60044663 -0.43728868 -0.47502156 -347.44029 0 1525700 -347.4403 -347.4403 0.43390479 0.17356211 1.3061568 -0.1780045 -347.4403 0 1525800 -347.4403 -347.4403 0.092731503 0.021964922 -0.32410952 0.5803391 -347.4403 0 1525900 -347.4403 -347.4403 -0.051252746 0.071513535 -0.041945316 -0.18332646 -347.4403 0 1526000 -347.4403 -347.4403 0.33850021 0.45343196 0.23665955 0.32540913 -347.4403 0 1526100 -347.4403 -347.4403 0.023732966 -0.089726429 0.031700931 0.12922439 -347.4403 0 1526200 -347.4403 -347.4403 0.030097544 -0.032128613 -0.25861179 0.38103304 -347.4403 0 1526300 -347.4403 -347.4403 0.019153736 0.035486763 0.023273595 -0.001299149 -347.4403 0 1526400 -347.4403 -347.4403 -1.2050177e-06 -5.6659373e-07 -1.2215182e-06 -1.8269411e-06 -347.4403 0 1526500 -347.4403 -347.4403 -1.3694256e-09 -7.973983e-09 -7.4589831e-10 4.6116044e-09 -347.4403 0 1526564 -347.4403 -347.4403 -2.0142156e-09 -4.3038024e-09 2.0758567e-10 -1.9464301e-09 -347.4403 0 Loop time of 37.7868 on 1 procs for 1074 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 = -347.438589191 -347.440296548 -347.440296548 Force two-norm initial, final = 0.78082 7.57043e-12 Force max component initial, final = 0.675004 5.27507e-12 Final line search alpha, max atom move = 1 5.27507e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.653 | 34.653 | 34.653 | 0.0 | 91.71 Neigh | 0.7956 | 0.7956 | 0.7956 | 0.0 | 2.11 Comm | 0.65601 | 0.65601 | 0.65601 | 0.0 | 1.74 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0032485 | 0.0032485 | 0.0032485 | 0.0 | 0.01 Other | | 1.678 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 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 : 1526564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526564 -347.38594 -347.38594 94.358562 -187.98637 70.325252 400.73681 -347.38594 0 1526600 -347.38678 -347.38678 -0.44036825 -3.1590234 0.13308892 1.7048297 -347.38678 0 1526700 -347.38684 -347.38684 0.68359583 0.45328296 1.2905644 0.30694017 -347.38684 0 1526800 -347.38684 -347.38684 0.97304573 -0.050480001 1.7528606 1.2167566 -347.38684 0 1526900 -347.38684 -347.38684 -0.36975399 -0.04694531 -0.49204712 -0.57026952 -347.38684 0 1527000 -347.38684 -347.38684 0.094462088 -0.03323487 0.17337701 0.14324412 -347.38684 0 1527100 -347.38684 -347.38684 0.42513381 0.43715771 0.27515557 0.56308816 -347.38684 0 1527200 -347.38684 -347.38684 -0.27421109 -0.075441924 -0.12592592 -0.62126542 -347.38684 0 1527300 -347.38684 -347.38684 0.36980673 0.46623063 0.63354059 0.0096489638 -347.38684 0 1527400 -347.38684 -347.38684 -0.065790384 0.0083298734 -0.017620906 -0.18808012 -347.38684 0 1527500 -347.38684 -347.38684 -0.046898614 0.0029142411 0.012155168 -0.15576525 -347.38684 0 1527600 -347.38684 -347.38684 -0.028640835 0.0072679921 -0.0030222111 -0.090168287 -347.38684 0 1527700 -347.38684 -347.38684 -0.013004856 -0.019122326 -0.0089860278 -0.010906215 -347.38684 0 1527800 -347.38684 -347.38684 -0.0030145751 -0.01454068 -0.0086777624 0.014174717 -347.38684 0 1527866 -347.38684 -347.38684 -0.0029435476 -0.012210159 3.2157188e-05 0.0033473593 -347.38684 0 Loop time of 45.3522 on 1 procs for 1302 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 = -347.38593668 -347.38684222 -347.38684222 Force two-norm initial, final = 0.566448 1.71428e-05 Force max component initial, final = 0.491105 1.49668e-05 Final line search alpha, max atom move = 1 1.49668e-05 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.166 | 42.166 | 42.166 | 0.0 | 92.98 Neigh | 0.66956 | 0.66956 | 0.66956 | 0.0 | 1.48 Comm | 0.6504 | 0.6504 | 0.6504 | 0.0 | 1.43 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.00 Modify | 0.020203 | 0.020203 | 0.020203 | 0.0 | 0.04 Other | | 1.845 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1527866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527866 -347.35515 -347.35515 55.917302 -107.70775 40.513023 234.94663 -347.35515 0 1527900 -347.35545 -347.35545 -2.3261472 -3.0217526 -2.5414325 -1.4152564 -347.35545 0 1528000 -347.35546 -347.35546 -0.54053376 2.2770648 0.69869992 -4.597366 -347.35546 0 1528100 -347.35547 -347.35547 0.15701694 0.29865824 0.51235775 -0.33996516 -347.35547 0 1528200 -347.35547 -347.35547 0.12344836 0.45446912 -0.038063849 -0.046060188 -347.35547 0 1528300 -347.35547 -347.35547 -0.11361019 -0.075270921 -0.010732286 -0.25482735 -347.35547 0 1528400 -347.35547 -347.35547 0.18648971 0.37647623 0.24953126 -0.066538348 -347.35547 0 1528500 -347.35547 -347.35547 0.12431768 -0.035767466 0.096519523 0.312201 -347.35547 0 1528600 -347.35547 -347.35547 -0.041901911 -0.051823328 -0.050329334 -0.02355307 -347.35547 0 1528700 -347.35547 -347.35547 -0.0006390483 -0.0047156719 -0.0034062605 0.0062047875 -347.35547 0 1528800 -347.35547 -347.35547 0.01498834 0.024185616 0.014179761 0.0065996442 -347.35547 0 1528900 -347.35547 -347.35547 -0.0013853054 -0.0015533293 0.005270234 -0.0078728209 -347.35547 0 1528917 -347.35547 -347.35547 0.0012095226 0.0020757935 0.0040181686 -0.0024653942 -347.35547 0 Loop time of 36.4672 on 1 procs for 1051 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 = -347.355145201 -347.355465521 -347.355465521 Force two-norm initial, final = 0.33099 7.12218e-06 Force max component initial, final = 0.287961 4.92504e-06 Final line search alpha, max atom move = 1 4.92504e-06 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.487 | 33.487 | 33.487 | 0.0 | 91.83 Neigh | 0.52187 | 0.52187 | 0.52187 | 0.0 | 1.43 Comm | 0.57022 | 0.57022 | 0.57022 | 0.0 | 1.56 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0035071 | 0.0035071 | 0.0035071 | 0.0 | 0.01 Other | | 1.884 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1528917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528917 -347.34717 -347.34717 14.228434 -30.463367 11.054614 62.094056 -347.34717 0 1529000 -347.34721 -347.34721 1.3977979 1.8023813 0.79573292 1.5952796 -347.34721 0 1529100 -347.34721 -347.34721 0.43506053 -0.4011278 -0.29147736 1.9977868 -347.34721 0 1529200 -347.34721 -347.34721 -0.85264906 -2.0613405 -0.34954597 -0.14706066 -347.34721 0 1529300 -347.34721 -347.34721 -1.2463938 -2.3489389 -0.003634498 -1.386608 -347.34721 0 1529400 -347.34721 -347.34721 -0.029337196 0.057727295 0.00098774953 -0.14672663 -347.34721 0 1529500 -347.34721 -347.34721 -0.079340132 -0.083874569 -0.1150189 -0.039126926 -347.34721 0 1529600 -347.34721 -347.34721 -0.001136057 -0.014396026 -0.0084614708 0.019449326 -347.34721 0 1529700 -347.34721 -347.34721 0.015439022 0.031424999 0.010039943 0.0048521242 -347.34721 0 1529800 -347.34721 -347.34721 -6.3564003e-08 -2.9089157e-06 2.9072478e-06 -1.890241e-07 -347.34721 0 1529900 -347.34721 -347.34721 1.402252e-08 6.3723173e-09 2.0748871e-08 1.4946372e-08 -347.34721 0 1529913 -347.34721 -347.34721 7.8386624e-09 7.1817354e-09 7.4440544e-09 8.8901973e-09 -347.34721 0 Loop time of 34.0606 on 1 procs for 996 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 = -347.347173974 -347.347208711 -347.347208711 Force two-norm initial, final = 0.0900001 1.93041e-11 Force max component initial, final = 0.0761105 1.08969e-11 Final line search alpha, max atom move = 1 1.08969e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.692 | 31.692 | 31.692 | 0.0 | 93.05 Neigh | 0.18087 | 0.18087 | 0.18087 | 0.0 | 0.53 Comm | 0.64282 | 0.64282 | 0.64282 | 0.0 | 1.89 Output | 0.037157 | 0.037157 | 0.037157 | 0.0 | 0.11 Modify | 0.0027938 | 0.0027938 | 0.0027938 | 0.0 | 0.01 Other | | 1.505 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1529913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529913 -347.36225 -347.36225 -25.200826 52.635504 -18.189116 -110.04887 -347.36225 0 1530000 -347.36233 -347.36233 1.4435997 1.7746195 -1.1541862 3.7103659 -347.36233 0 1530100 -347.36233 -347.36233 -0.55595017 -0.078299948 -2.9220454 1.3324948 -347.36233 0 1530200 -347.36233 -347.36233 0.8500668 1.5288574 0.7474995 0.27384353 -347.36233 0 1530300 -347.36233 -347.36233 0.15285398 0.34690409 -0.029353735 0.1410116 -347.36233 0 1530400 -347.36233 -347.36233 -0.40208726 -0.68620277 -0.4919623 -0.028096703 -347.36233 0 1530500 -347.36233 -347.36233 -0.14798781 -0.13040354 -0.023743175 -0.2898167 -347.36233 0 1530600 -347.36233 -347.36233 0.0908585 0.073702387 0.14117813 0.057694984 -347.36233 0 1530602 -347.36233 -347.36233 -0.10663577 -0.058696365 -0.13799741 -0.12321354 -347.36233 0 Loop time of 24.0037 on 1 procs for 689 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 = -347.36224518 -347.362327722 -347.362327722 Force two-norm initial, final = 0.156722 0.000242956 Force max component initial, final = 0.134893 0.000169147 Final line search alpha, max atom move = 1 0.000169147 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.421 | 22.421 | 22.421 | 0.0 | 93.41 Neigh | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.68 Comm | 0.33016 | 0.33016 | 0.33016 | 0.0 | 1.38 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.08 Other | | 1.07 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1530602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530602 -347.39989 -347.39989 -65.575496 129.42872 -47.321406 -278.8338 -347.39989 0 1530700 -347.40033 -347.40033 -0.58219676 -5.0794247 1.2316273 2.1012071 -347.40033 0 1530800 -347.40034 -347.40034 1.4762806 0.97687417 2.2498345 1.2021332 -347.40034 0 1530900 -347.40034 -347.40034 0.59563136 1.1338861 0.34323866 0.30976933 -347.40034 0 1531000 -347.40034 -347.40034 0.078953022 -0.062968771 0.51656726 -0.21673942 -347.40034 0 1531100 -347.40034 -347.40034 0.38096805 -0.087079157 0.18664621 1.0433371 -347.40034 0 1531200 -347.40034 -347.40034 -0.51797554 -0.29917171 -0.6500018 -0.60475311 -347.40034 0 1531300 -347.40034 -347.40034 -0.15040366 -0.32226954 -0.099083057 -0.029858392 -347.40034 0 1531400 -347.40034 -347.40034 0.09144981 0.10488476 0.11806391 0.051400754 -347.40034 0 1531500 -347.40034 -347.40034 -0.007269398 -0.0021031517 -0.015687507 -0.0040175351 -347.40034 0 1531507 -347.40034 -347.40034 -0.0015290949 0.0028549352 -0.001934935 -0.0055072848 -347.40034 0 Loop time of 32.0819 on 1 procs for 905 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 = -347.399890383 -347.400343968 -347.400343968 Force two-norm initial, final = 0.393184 9.6891e-06 Force max component initial, final = 0.34177 6.75056e-06 Final line search alpha, max atom move = 1 6.75056e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.36 | 29.36 | 29.36 | 0.0 | 91.52 Neigh | 1.0062 | 1.0062 | 1.0062 | 0.0 | 3.14 Comm | 0.46522 | 0.46522 | 0.46522 | 0.0 | 1.45 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0025382 | 0.0025382 | 0.0025382 | 0.0 | 0.01 Other | | 1.247 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1531507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531507 -347.4589 -347.4589 -99.982139 205.3721 -73.908947 -431.40957 -347.4589 0 1531600 -347.45998 -347.45998 -0.75153277 -2.2822526 3.2634101 -3.2357558 -347.45998 0 1531700 -347.45999 -347.45999 0.43259113 0.37928665 0.77937797 0.13910877 -347.45999 0 1531800 -347.45999 -347.45999 0.11679207 0.19064608 -0.59529278 0.7550229 -347.45999 0 1531900 -347.45999 -347.45999 0.40490291 1.1570961 0.13955678 -0.081944189 -347.45999 0 1532000 -347.45999 -347.45999 1.0002161 1.3932969 1.2016199 0.40573157 -347.45999 0 1532100 -347.45999 -347.45999 -0.26864357 -0.28375992 -0.33102007 -0.19115072 -347.45999 0 1532200 -347.45999 -347.45999 0.10382049 0.20747193 0.16972486 -0.065735318 -347.45999 0 1532300 -347.45999 -347.45999 -0.001121815 -0.0041232835 0.014526746 -0.013768907 -347.45999 0 1532400 -347.45999 -347.45999 -0.0027274229 -0.0088654498 -0.0098700166 0.010553198 -347.45999 0 1532500 -347.45999 -347.45999 0.0067001014 0.0069311423 0.0080537798 0.0051153822 -347.45999 0 1532600 -347.45999 -347.45999 -1.9153073e-07 -7.6585583e-05 8.0634356e-05 -4.6233656e-06 -347.45999 0 1532700 -347.45999 -347.45999 2.0771487e-09 -2.2169635e-08 1.2259555e-09 2.7175126e-08 -347.45999 0 1532744 -347.45999 -347.45999 4.1715972e-09 5.7850762e-09 -6.0060408e-10 7.3303196e-09 -347.45999 0 Loop time of 42.7453 on 1 procs for 1237 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 = -347.458898697 -347.459989496 -347.459989496 Force two-norm initial, final = 0.610893 2.20268e-11 Force max component initial, final = 0.528741 8.9846e-12 Final line search alpha, max atom move = 1 8.9846e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.853 | 39.853 | 39.853 | 0.0 | 93.23 Neigh | 0.21936 | 0.21936 | 0.21936 | 0.0 | 0.51 Comm | 0.60618 | 0.60618 | 0.60618 | 0.0 | 1.42 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.0033796 | 0.0033796 | 0.0033796 | 0.0 | 0.01 Other | | 2.063 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1532744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532744 -347.53716 -347.53716 -133.5668 268.70363 -101.79014 -567.61389 -347.53716 0 1532800 -347.53897 -347.53897 -7.4599575 -12.271899 -10.127515 0.019540997 -347.53897 0 1532900 -347.53906 -347.53906 1.4853794 0.90063657 1.6546305 1.900871 -347.53906 0 1533000 -347.53906 -347.53906 -0.65032353 0.52858444 -0.1173862 -2.3621688 -347.53906 0 1533100 -347.53906 -347.53906 -0.34083391 -0.75684146 -0.079737375 -0.1859229 -347.53906 0 1533200 -347.53906 -347.53906 0.069933047 0.51607529 -0.36263591 0.056359765 -347.53906 0 1533300 -347.53906 -347.53906 0.12270778 0.039427717 0.20143252 0.12726309 -347.53906 0 1533400 -347.53906 -347.53906 0.084961785 0.21213418 0.070888922 -0.028137743 -347.53906 0 1533500 -347.53906 -347.53906 0.025540447 0.07550141 0.015286968 -0.014167037 -347.53906 0 1533600 -347.53906 -347.53906 0.026896578 -0.0025899964 -0.0076692669 0.090948997 -347.53906 0 1533626 -347.53906 -347.53906 -0.048736799 -0.0037511065 -0.0061165921 -0.1363427 -347.53906 0 Loop time of 31.3609 on 1 procs for 882 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 = -347.537162114 -347.53906484 -347.53906484 Force two-norm initial, final = 0.80367 0.00016768 Force max component initial, final = 0.695587 0.000167094 Final line search alpha, max atom move = 1 0.000167094 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.531 | 28.531 | 28.531 | 0.0 | 90.98 Neigh | 0.83933 | 0.83933 | 0.83933 | 0.0 | 2.68 Comm | 0.4257 | 0.4257 | 0.4257 | 0.0 | 1.36 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.022971 | 0.022971 | 0.022971 | 0.0 | 0.07 Other | | 1.541 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 99 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533626 -347.63139 -347.63139 -158.36909 323.62305 -125.07676 -673.65356 -347.63139 0 1533700 -347.63404 -347.63404 4.2349651 -13.849282 1.2952314 25.258946 -347.63404 0 1533800 -347.63412 -347.63412 -1.7860805 -4.412674 -3.1408952 2.1953276 -347.63412 0 1533900 -347.63412 -347.63412 -0.13555845 0.078898556 1.4888588 -1.9744327 -347.63412 0 1534000 -347.63412 -347.63412 0.15909254 -1.1850168 0.95555492 0.70673947 -347.63412 0 1534100 -347.63412 -347.63412 0.001388232 -0.29346696 0.23595575 0.061675908 -347.63412 0 1534200 -347.63412 -347.63412 0.21926637 0.2611639 0.38047558 0.016159642 -347.63412 0 1534222 -347.63412 -347.63412 -0.03117311 0.075365607 -0.058873156 -0.11001178 -347.63412 0 Loop time of 21.5054 on 1 procs for 596 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 = -347.631385457 -347.634118433 -347.634118433 Force two-norm initial, final = 0.957146 0.000184606 Force max component initial, final = 0.825396 0.000134805 Final line search alpha, max atom move = 1 0.000134805 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.355 | 19.355 | 19.355 | 0.0 | 90.00 Neigh | 0.86538 | 0.86538 | 0.86538 | 0.0 | 4.02 Comm | 0.31665 | 0.31665 | 0.31665 | 0.0 | 1.47 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.03824 | 0.03824 | 0.03824 | 0.0 | 0.18 Other | | 0.9294 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534222 -347.73683 -347.73683 -174.76503 361.58207 -143.86682 -742.01034 -347.73683 0 1534300 -347.74014 -347.74014 -13.957138 -20.388402 -0.64464817 -20.838365 -347.74014 0 1534400 -347.74021 -347.74021 1.4845776 1.9044274 1.1363803 1.4129253 -347.74021 0 1534500 -347.74022 -347.74022 1.9704242 5.0242136 0.20191649 0.68514244 -347.74022 0 1534600 -347.74022 -347.74022 -0.067925392 -0.042444448 -0.051783291 -0.10954844 -347.74022 0 1534700 -347.74022 -347.74022 0.019840875 -0.03518377 -0.087872963 0.18257936 -347.74022 0 1534800 -347.74022 -347.74022 0.058806873 0.10839914 0.060779815 0.0072416581 -347.74022 0 1534900 -347.74022 -347.74022 0.027778493 -0.0085705307 0.00016427396 0.091741737 -347.74022 0 1535000 -347.74022 -347.74022 0.018731237 -0.0067609488 0.077184004 -0.014229344 -347.74022 0 1535100 -347.74022 -347.74022 0.0035953892 -0.0031901588 0.0098436349 0.0041326914 -347.74022 0 1535200 -347.74022 -347.74022 0.00036912031 0.0011279343 -5.5384149e-05 3.4810732e-05 -347.74022 0 1535268 -347.74022 -347.74022 6.7987472e-05 0.0010049303 -0.00040168265 -0.00039928522 -347.74022 0 Loop time of 36.7816 on 1 procs for 1046 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 = -347.736826868 -347.740216616 -347.740216616 Force two-norm initial, final = 1.05834 1.44261e-06 Force max component initial, final = 0.908973 1.2305e-06 Final line search alpha, max atom move = 1 1.2305e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.681 | 33.681 | 33.681 | 0.0 | 91.57 Neigh | 1.0684 | 1.0684 | 1.0684 | 0.0 | 2.90 Comm | 0.61507 | 0.61507 | 0.61507 | 0.0 | 1.67 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.023121 | 0.023121 | 0.023121 | 0.0 | 0.06 Other | | 1.394 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535268 -347.84694 -347.84694 -179.24641 381.96045 -157.52787 -762.17179 -347.84694 0 1535300 -347.85038 -347.85038 -14.227516 -19.101943 -24.078128 0.49752417 -347.85038 0 1535400 -347.8506 -347.8506 -3.1013658 -2.8216791 -8.6523673 2.1699489 -347.8506 0 1535500 -347.85061 -347.85061 2.2998285 -0.96934653 2.954865 4.9139671 -347.85061 0 1535600 -347.85061 -347.85061 1.5082868 1.5574767 1.3813446 1.5860392 -347.85061 0 1535700 -347.85061 -347.85061 -0.29255246 0.15832575 -0.66385239 -0.37213072 -347.85061 0 1535800 -347.85061 -347.85061 0.019703959 0.13076077 0.09069497 -0.16234386 -347.85061 0 1535900 -347.85061 -347.85061 0.076913739 0.10429157 0.11989575 0.0065539032 -347.85061 0 1536000 -347.85061 -347.85061 0.11243261 0.15336939 0.071481794 0.11244665 -347.85061 0 1536100 -347.85061 -347.85061 -0.018787973 -0.0072987801 -0.015068462 -0.033996676 -347.85061 0 1536200 -347.85061 -347.85061 0.004576349 -0.0038101119 0.0024992164 0.015039942 -347.85061 0 1536300 -347.85061 -347.85061 -0.0017606215 0.0018495961 0.0019866268 -0.0091180873 -347.85061 0 1536400 -347.85061 -347.85061 -8.067024e-05 0.00080466036 -9.2430794e-05 -0.00095424028 -347.85061 0 1536500 -347.85061 -347.85061 -0.00060005578 -0.00052317392 -0.0011637493 -0.00011324412 -347.85061 0 1536600 -347.85061 -347.85061 6.4823166e-06 -7.4396236e-06 2.5410963e-06 2.4345477e-05 -347.85061 0 1536700 -347.85061 -347.85061 -1.7649526e-08 -4.9698457e-07 -2.5779398e-07 7.0182998e-07 -347.85061 0 1536772 -347.85061 -347.85061 4.1273033e-09 -2.0880016e-09 3.8256523e-09 1.0644259e-08 -347.85061 0 Loop time of 52.4528 on 1 procs for 1504 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 = -347.846935002 -347.850605806 -347.850605806 Force two-norm initial, final = 1.09494 1.84504e-11 Force max component initial, final = 0.933473 1.30383e-11 Final line search alpha, max atom move = 1 1.30383e-11 Iterations, force evaluations = 1504 3008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.874 | 48.874 | 48.874 | 0.0 | 93.18 Neigh | 0.67152 | 0.67152 | 0.67152 | 0.0 | 1.28 Comm | 0.78915 | 0.78915 | 0.78915 | 0.0 | 1.50 Output | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.00 Modify | 0.0040429 | 0.0040429 | 0.0040429 | 0.0 | 0.01 Other | | 2.113 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 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 : 1536772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536772 -347.9532 -347.9532 -169.72218 377.87405 -163.55944 -723.48115 -347.9532 0 1536800 -347.95627 -347.95627 -92.866666 6.2690859 -17.862495 -267.00659 -347.95627 0 1536900 -347.95659 -347.95659 -0.48422832 8.8549856 -0.84765152 -9.4600191 -347.95659 0 1537000 -347.95659 -347.95659 0.32087699 0.75058569 -1.7647568 1.976802 -347.95659 0 1537100 -347.95659 -347.95659 -0.33719044 -0.6311202 -0.61933838 0.23888726 -347.95659 0 1537200 -347.95659 -347.95659 0.0040351901 0.0047612453 0.0051232449 0.0022210801 -347.95659 0 1537300 -347.95659 -347.95659 -0.037898112 -0.12968191 -0.064711054 0.080698626 -347.95659 0 1537400 -347.95659 -347.95659 0.048986344 0.074072528 0.088941225 -0.016054721 -347.95659 0 1537438 -347.95659 -347.95659 -0.038587535 -0.058580318 -0.051407277 -0.0057750096 -347.95659 0 Loop time of 23.8791 on 1 procs for 666 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 = -347.953196601 -347.956590314 -347.956590314 Force two-norm initial, final = 1.05106 9.63026e-05 Force max component initial, final = 0.885897 7.16966e-05 Final line search alpha, max atom move = 1 7.16966e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 89.64 Neigh | 0.93111 | 0.93111 | 0.93111 | 0.0 | 3.90 Comm | 0.40359 | 0.40359 | 0.40359 | 0.0 | 1.69 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.018104 | 0.018104 | 0.018104 | 0.0 | 0.08 Other | | 1.12 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 Neighbor list builds = 93 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537438 -348.04538 -348.04538 -146.71419 344.78747 -161.30757 -623.62247 -348.04538 0 1537500 -348.04787 -348.04787 -6.9474813 -41.226389 39.892772 -19.508827 -348.04787 0 1537600 -348.04794 -348.04794 -0.34366319 -1.9656614 1.3661807 -0.4315089 -348.04794 0 1537700 -348.04794 -348.04794 0.36180505 0.81394345 0.036306792 0.2351649 -348.04794 0 1537800 -348.04794 -348.04794 0.49164512 0.84336863 0.3513775 0.28018923 -348.04794 0 1537900 -348.04794 -348.04794 -0.016106507 0.060752802 0.039462801 -0.14853512 -348.04794 0 1538000 -348.04794 -348.04794 -0.049582989 -0.0026151949 0.0087005885 -0.15483436 -348.04794 0 1538100 -348.04794 -348.04794 -0.045388466 -0.004134638 -0.0039464429 -0.12808432 -348.04794 0 1538200 -348.04794 -348.04794 0.013400701 0.040324497 0.0022235422 -0.002345935 -348.04794 0 1538300 -348.04794 -348.04794 -0.00071993118 0.0015353055 -0.00065666337 -0.0030384357 -348.04794 0 1538400 -348.04794 -348.04794 0.00093081051 3.1733498e-05 0.0011122961 0.0016484019 -348.04794 0 1538500 -348.04794 -348.04794 -9.3227444e-08 -1.9829337e-07 3.997399e-09 -8.5386361e-08 -348.04794 0 1538600 -348.04794 -348.04794 7.6049911e-08 6.9199853e-08 9.2391103e-08 6.6558776e-08 -348.04794 0 1538681 -348.04794 -348.04794 -4.4825253e-09 2.7710273e-10 -1.3167799e-09 -1.2407899e-08 -348.04794 0 Loop time of 42.5302 on 1 procs for 1243 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 = -348.045378336 -348.047942214 -348.047942214 Force two-norm initial, final = 0.921545 1.87165e-11 Force max component initial, final = 0.763471 1.51923e-11 Final line search alpha, max atom move = 1 1.51923e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.036 | 39.036 | 39.036 | 0.0 | 91.78 Neigh | 0.9178 | 0.9178 | 0.9178 | 0.0 | 2.16 Comm | 0.72082 | 0.72082 | 0.72082 | 0.0 | 1.69 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 0.01 Other | | 1.852 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538681 -348.11252 -348.11252 -105.01323 282.57046 -148.07793 -449.53222 -348.11252 0 1538700 -348.11367 -348.11367 -16.091892 -10.997534 -38.671848 1.3937072 -348.11367 0 1538800 -348.11389 -348.11389 -11.451289 -12.799904 -8.1483414 -13.40562 -348.11389 0 1538900 -348.11391 -348.11391 1.6478364 7.0104035 1.5048582 -3.5717526 -348.11391 0 1539000 -348.11391 -348.11391 2.8441208 1.6891079 4.6139109 2.2293436 -348.11391 0 1539100 -348.11391 -348.11391 0.97561576 1.4217071 1.7802449 -0.27510476 -348.11391 0 1539200 -348.11391 -348.11391 0.015697682 0.10186727 0.090922298 -0.14569652 -348.11391 0 1539300 -348.11391 -348.11391 0.026753272 -0.066427735 -0.084028773 0.23071632 -348.11391 0 1539400 -348.11391 -348.11391 0.023554877 0.083004593 0.014659204 -0.026999166 -348.11391 0 1539500 -348.11391 -348.11391 0.016776514 0.020755817 0.021793738 0.0077799878 -348.11391 0 1539600 -348.11391 -348.11391 0.0074727724 0.021380632 0.023531338 -0.022493653 -348.11391 0 1539628 -348.11391 -348.11391 -0.0055558213 -0.0056139373 -0.0056123399 -0.0054411867 -348.11391 0 Loop time of 31.9904 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.112523084 -348.113907471 -348.113907471 Force two-norm initial, final = 0.693964 1.43466e-05 Force max component initial, final = 0.55025 6.86992e-06 Final line search alpha, max atom move = 1 6.86992e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.065 | 29.065 | 29.065 | 0.0 | 90.85 Neigh | 1.1 | 1.1 | 1.1 | 0.0 | 3.44 Comm | 0.57749 | 0.57749 | 0.57749 | 0.0 | 1.81 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.01 Other | | 1.245 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 Neighbor list builds = 127 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 : 1539628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539628 -348.14473 -348.14473 -49.039693 191.13722 -125.2154 -213.04089 -348.14473 0 1539700 -348.14508 -348.14508 -3.6409575 -3.6131149 4.2956944 -11.605452 -348.14508 0 1539800 -348.14509 -348.14509 -1.2306072 -1.2253032 -2.2745171 -0.19200136 -348.14509 0 1539900 -348.14509 -348.14509 -0.82259427 -0.040161189 1.3316286 -3.7592502 -348.14509 0 1540000 -348.14509 -348.14509 -0.032532643 -0.027608632 -0.19888189 0.12889259 -348.14509 0 1540100 -348.14509 -348.14509 -0.22743812 -0.44502931 -0.28124021 0.043955169 -348.14509 0 1540200 -348.14509 -348.14509 0.084206805 0.19628162 0.16275579 -0.10641699 -348.14509 0 1540300 -348.14509 -348.14509 0.084123432 0.11417105 0.12360486 0.014594382 -348.14509 0 1540400 -348.14509 -348.14509 -0.10949712 -0.079667072 -0.068798533 -0.18002577 -348.14509 0 1540500 -348.14509 -348.14509 -0.0082790654 0.00017646176 0.00068155423 -0.025695212 -348.14509 0 1540509 -348.14509 -348.14509 0.037545679 0.057401412 0.061845008 -0.0066093838 -348.14509 0 Loop time of 29.6944 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.14473182 -348.14509242 -348.14509242 Force two-norm initial, final = 0.390972 0.000103971 Force max component initial, final = 0.260742 7.56966e-05 Final line search alpha, max atom move = 1 7.56966e-05 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.742 | 26.742 | 26.742 | 0.0 | 90.06 Neigh | 1.1735 | 1.1735 | 1.1735 | 0.0 | 3.95 Comm | 0.44457 | 0.44457 | 0.44457 | 0.0 | 1.50 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.02264 | 0.02264 | 0.02264 | 0.0 | 0.08 Other | | 1.311 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52178 ave 52178 max 52178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52178 Ave neighs/atom = 449.81 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 : 1540509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540509 -348.13559 -348.13559 16.255512 79.717853 -92.754486 61.803168 -348.13559 0 1540600 -348.13566 -348.13566 -2.3232046 -1.4323609 -2.1168572 -3.4203956 -348.13566 0 1540700 -348.13566 -348.13566 -0.28346797 -2.2644492 2.0231512 -0.60910589 -348.13566 0 1540800 -348.13566 -348.13566 0.24792022 -0.73786545 1.3776504 0.10397569 -348.13566 0 1540900 -348.13566 -348.13566 0.24721477 0.077797316 0.53729255 0.12655445 -348.13566 0 1541000 -348.13566 -348.13566 0.070262887 -0.05166218 0.22069531 0.041755528 -348.13566 0 1541100 -348.13566 -348.13566 8.7236447e-05 0.0011624253 0.0014670068 -0.0023677228 -348.13566 0 1541200 -348.13566 -348.13566 -0.00048507633 -0.0027176033 0.00074145974 0.00052091457 -348.13566 0 1541245 -348.13566 -348.13566 1.4654818e-05 0.0004863792 -0.00040153661 -4.0878144e-05 -348.13566 0 Loop time of 24.0378 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135591624 -348.135663763 -348.135663763 Force two-norm initial, final = 0.171759 8.97937e-07 Force max component initial, final = 0.113517 5.9523e-07 Final line search alpha, max atom move = 1 5.9523e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.412 | 22.412 | 22.412 | 0.0 | 93.24 Neigh | 0.2108 | 0.2108 | 0.2108 | 0.0 | 0.88 Comm | 0.30721 | 0.30721 | 0.30721 | 0.0 | 1.28 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0020342 | 0.0020342 | 0.0020342 | 0.0 | 0.01 Other | | 1.105 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52159 ave 52159 max 52159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52159 Ave neighs/atom = 449.647 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541245 -348.08422 -348.08422 83.893745 -42.097143 -57.278797 351.05718 -348.08422 0 1541300 -348.08501 -348.08501 6.0230927 -3.1767673 5.6511568 15.594889 -348.08501 0 1541400 -348.08503 -348.08503 0.32861168 4.3159826 -6.0131145 2.682967 -348.08503 0 1541500 -348.08503 -348.08503 1.8074011 2.3581253 -0.46484285 3.5289208 -348.08503 0 1541600 -348.08503 -348.08503 0.048433567 0.16236723 -0.0025586096 -0.014507918 -348.08503 0 1541700 -348.08503 -348.08503 -0.1056831 -0.085684727 -0.092333478 -0.13903111 -348.08503 0 1541800 -348.08503 -348.08503 -0.033177404 -0.0020534407 -0.0081815377 -0.089297233 -348.08503 0 1541900 -348.08503 -348.08503 -0.024646706 -0.012622499 -0.0044137785 -0.05690384 -348.08503 0 1542000 -348.08503 -348.08503 0.012560036 0.013228091 0.0078434828 0.016608533 -348.08503 0 1542053 -348.08503 -348.08503 0.0019243646 0.0023749378 0.0020340815 0.0013640743 -348.08503 0 Loop time of 26.7686 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 = -348.084222652 -348.085034162 -348.085034162 Force two-norm initial, final = 0.457172 5.1878e-06 Force max component initial, final = 0.429646 2.90702e-06 Final line search alpha, max atom move = 1 2.90702e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 91.33 Neigh | 0.63592 | 0.63592 | 0.63592 | 0.0 | 2.38 Comm | 0.49364 | 0.49364 | 0.49364 | 0.0 | 1.84 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.08 Other | | 1.168 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1542053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542053 -347.99567 -347.99567 146.28331 -156.7902 -21.495201 617.13534 -347.99567 0 1542100 -347.99794 -347.99794 -0.41988845 -1.4675638 4.6223491 -4.4144507 -347.99794 0 1542200 -347.99802 -347.99802 3.508412 4.5445077 0.6922253 5.2885029 -347.99802 0 1542300 -347.99802 -347.99802 0.64412676 -1.0645391 0.18328722 2.8136321 -347.99802 0 1542400 -347.99802 -347.99802 0.1209156 0.42026297 0.070937379 -0.12845356 -347.99802 0 1542500 -347.99802 -347.99802 -0.16833827 -0.066867401 -0.46165845 0.023511048 -347.99802 0 1542600 -347.99802 -347.99802 0.056884582 0.065287156 0.073956003 0.031410588 -347.99802 0 1542700 -347.99802 -347.99802 0.074783941 0.11968611 0.13431426 -0.029648553 -347.99802 0 1542800 -347.99802 -347.99802 0.050956569 0.053087756 0.050364241 0.049417708 -347.99802 0 1542900 -347.99802 -347.99802 0.047103196 0.077005475 0.082834989 -0.018530875 -347.99802 0 1543000 -347.99802 -347.99802 0.027904383 0.05791107 0.058263555 -0.032461477 -347.99802 0 1543079 -347.99802 -347.99802 -0.010098822 -0.0010762164 -0.00010075703 -0.029119491 -347.99802 0 Loop time of 33.9357 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.995666949 -347.998024375 -347.998024375 Force two-norm initial, final = 0.810873 3.58928e-05 Force max component initial, final = 0.755356 3.56371e-05 Final line search alpha, max atom move = 1 3.56371e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.291 | 31.291 | 31.291 | 0.0 | 92.21 Neigh | 0.64659 | 0.64659 | 0.64659 | 0.0 | 1.91 Comm | 0.46453 | 0.46453 | 0.46453 | 0.0 | 1.37 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.023103 | 0.023103 | 0.023103 | 0.0 | 0.07 Other | | 1.51 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1543079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543079 -347.87945 -347.87945 194.98448 -253.01468 11.39542 826.5727 -347.87945 0 1543100 -347.88317 -347.88317 -176.1567 -219.17584 -183.30902 -125.98523 -347.88317 0 1543200 -347.88354 -347.88354 -1.2324457 -13.031593 2.9422382 6.3920173 -347.88354 0 1543300 -347.88355 -347.88355 1.1426632 1.8165022 -1.6944686 3.3059559 -347.88355 0 1543400 -347.88356 -347.88356 0.98327339 0.93416365 -0.029906839 2.0455634 -347.88356 0 1543500 -347.88356 -347.88356 0.090888891 0.17890599 -0.18166284 0.27542352 -347.88356 0 1543600 -347.88356 -347.88356 0.11391214 0.39118459 -0.050329799 0.00088164076 -347.88356 0 1543700 -347.88356 -347.88356 -0.075652264 -0.12415054 -0.073553435 -0.029252817 -347.88356 0 1543800 -347.88356 -347.88356 0.024026968 0.0015730184 -0.03921938 0.10972727 -347.88356 0 1543900 -347.88356 -347.88356 -0.02631506 -0.046123883 -0.055948594 0.023127299 -347.88356 0 1544000 -347.88356 -347.88356 -0.016729629 -0.041795109 -0.036403329 0.02800955 -347.88356 0 1544082 -347.88356 -347.88356 0.020181857 0.029846591 0.036521512 -0.005822533 -347.88356 0 Loop time of 33.385 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.87945439 -347.883555712 -347.883555712 Force two-norm initial, final = 1.09868 5.84793e-05 Force max component initial, final = 1.01186 4.47151e-05 Final line search alpha, max atom move = 1 4.47151e-05 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.381 | 30.381 | 30.381 | 0.0 | 91.00 Neigh | 0.87881 | 0.87881 | 0.87881 | 0.0 | 2.63 Comm | 0.48958 | 0.48958 | 0.48958 | 0.0 | 1.47 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.003082 | 0.003082 | 0.003082 | 0.0 | 0.01 Other | | 1.632 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1544082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544082 -347.74694 -347.74694 224.31342 -323.93006 35.148248 961.72206 -347.74694 0 1544100 -347.75175 -347.75175 -166.17648 -303.62636 -109.00689 -85.896198 -347.75175 0 1544200 -347.75234 -347.75234 3.148482 5.0964223 8.5723872 -4.2233635 -347.75234 0 1544300 -347.75235 -347.75235 -0.95488927 -0.66674015 -2.1589264 -0.039001233 -347.75235 0 1544400 -347.75235 -347.75235 1.3684803 1.2384306 1.1750448 1.6919656 -347.75235 0 1544500 -347.75235 -347.75235 -0.06390937 -0.26438176 0.0010040483 0.071649602 -347.75235 0 1544600 -347.75235 -347.75235 0.029736373 0.21097665 0.24576452 -0.36753205 -347.75235 0 1544700 -347.75235 -347.75235 0.4698503 0.33300947 0.48752727 0.58901416 -347.75235 0 1544800 -347.75235 -347.75235 0.047039736 0.044172632 -0.021014707 0.11796128 -347.75235 0 1544900 -347.75235 -347.75235 -0.02727079 -0.0075103674 0.075926274 -0.15022828 -347.75235 0 1545000 -347.75235 -347.75235 0.022618803 0.01166076 0.064917986 -0.0087223365 -347.75235 0 1545100 -347.75235 -347.75235 -0.0018624869 -0.0065792356 -0.0020623087 0.0030540838 -347.75235 0 1545200 -347.75235 -347.75235 -0.00029750305 -0.00020893447 -0.0011550744 0.00047149972 -347.75235 0 1545300 -347.75235 -347.75235 -0.00085015932 -0.0019817449 0.00042762923 -0.00099636227 -347.75235 0 1545400 -347.75235 -347.75235 1.4334049e-05 -2.4106978e-05 -0.00012233142 0.00018944055 -347.75235 0 1545500 -347.75235 -347.75235 5.1024734e-06 4.9732203e-06 5.2332802e-06 5.1009198e-06 -347.75235 0 1545514 -347.75235 -347.75235 1.0380043e-07 -1.9376179e-06 -3.4177909e-06 5.6668101e-06 -347.75235 0 Loop time of 47.3024 on 1 procs for 1432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.746943844 -347.752348685 -347.752348685 Force two-norm initial, final = 1.28927 2.03689e-08 Force max component initial, final = 1.17756 6.93741e-09 Final line search alpha, max atom move = 1 6.93741e-09 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.669 | 43.669 | 43.669 | 0.0 | 92.32 Neigh | 0.71068 | 0.71068 | 0.71068 | 0.0 | 1.50 Comm | 0.73487 | 0.73487 | 0.73487 | 0.0 | 1.55 Output | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.00 Modify | 0.057245 | 0.057245 | 0.057245 | 0.0 | 0.12 Other | | 2.13 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1545514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545514 -347.60902 -347.60902 240.61433 -358.09518 51.784249 1028.1539 -347.60902 0 1545600 -347.61491 -347.61491 8.3939481 53.697615 18.451744 -46.967514 -347.61491 0 1545700 -347.61498 -347.61498 -2.4550767 -0.90515823 -2.464869 -3.9952029 -347.61498 0 1545800 -347.61498 -347.61498 -0.97428863 -0.028558431 -1.9657403 -0.9285672 -347.61498 0 1545900 -347.61498 -347.61498 -0.25059946 -0.74977536 0.32680962 -0.32883262 -347.61498 0 1546000 -347.61498 -347.61498 -0.33703344 -0.61672872 -0.49075657 0.096384966 -347.61498 0 1546100 -347.61498 -347.61498 -0.093602853 -0.19655472 -0.57823897 0.49398513 -347.61498 0 1546200 -347.61498 -347.61498 -0.18231919 -0.091543935 -0.24319716 -0.21221646 -347.61498 0 1546300 -347.61498 -347.61498 0.021478351 0.025567235 0.023516612 0.015351206 -347.61498 0 1546311 -347.61498 -347.61498 -0.0011942818 0.0035795655 0.0033089385 -0.010471349 -347.61498 0 Loop time of 26.9319 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.60901677 -347.614982136 -347.614982136 Force two-norm initial, final = 1.38257 1.79988e-05 Force max component initial, final = 1.2592 1.28226e-05 Final line search alpha, max atom move = 1 1.28226e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.37 | 24.37 | 24.37 | 0.0 | 90.49 Neigh | 0.86018 | 0.86018 | 0.86018 | 0.0 | 3.19 Comm | 0.54768 | 0.54768 | 0.54768 | 0.0 | 2.03 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.042938 | 0.042938 | 0.042938 | 0.0 | 0.16 Other | | 1.111 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1546311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546311 -347.6845 -347.6845 -117.76281 -0.83344165 148.67063 -501.12563 -347.6845 0 1546400 -347.68599 -347.68599 -0.48225524 9.6282675 -11.482484 0.40745086 -347.68599 0 1546500 -347.68601 -347.68601 -0.008766501 -0.70688908 0.23467836 0.44591121 -347.68601 0 1546600 -347.68601 -347.68601 0.32687481 -0.28168784 0.17888823 1.083424 -347.68601 0 1546700 -347.68601 -347.68601 -0.021615495 -0.16511716 0.13470657 -0.034435886 -347.68601 0 1546800 -347.68601 -347.68601 -0.058074842 -0.1759101 0.024188428 -0.022502852 -347.68601 0 1546900 -347.68601 -347.68601 -0.02468207 -0.0094307967 -0.016943317 -0.047672095 -347.68601 0 1547000 -347.68601 -347.68601 -0.0019482704 -0.00050727022 8.2031597e-05 -0.0054195725 -347.68601 0 1547100 -347.68601 -347.68601 0.001016894 0.010218426 -0.0032876284 -0.0038801157 -347.68601 0 1547200 -347.68601 -347.68601 0.00040973243 0.00015711998 0.00066066977 0.00041140755 -347.68601 0 1547300 -347.68601 -347.68601 -1.1683859e-07 2.8113657e-07 -1.1439051e-06 5.1225278e-07 -347.68601 0 1547400 -347.68601 -347.68601 -2.2847629e-08 -3.2818119e-08 1.7289233e-08 -5.3014e-08 -347.68601 0 1547493 -347.68601 -347.68601 -5.3799228e-10 -1.846242e-09 1.5919707e-09 -1.3597056e-09 -347.68601 0 Loop time of 38.9101 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.684497053 -347.686008145 -347.686008145 Force two-norm initial, final = 0.663764 4.38609e-12 Force max component initial, final = 0.613908 2.26145e-12 Final line search alpha, max atom move = 1 2.26145e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.143 | 36.143 | 36.143 | 0.0 | 92.89 Neigh | 0.52335 | 0.52335 | 0.52335 | 0.0 | 1.35 Comm | 0.48613 | 0.48613 | 0.48613 | 0.0 | 1.25 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.01 Other | | 1.754 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1547493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547493 -347.55256 -347.55256 223.94781 -378.1964 88.085884 961.95393 -347.55256 0 1547500 -347.55609 -347.55609 85.728649 -32.138088 -0.54516924 289.8692 -347.55609 0 1547600 -347.55776 -347.55776 -1.4898842 -3.5171655 0.59139565 -1.5438826 -347.55776 0 1547700 -347.55776 -347.55776 -0.15351346 -0.43001637 0.59298013 -0.62350415 -347.55776 0 1547800 -347.55776 -347.55776 0.059376752 1.5289306 0.42726836 -1.7780687 -347.55776 0 1547900 -347.55776 -347.55776 -0.036807562 0.086478397 -0.3140286 0.11712751 -347.55776 0 1548000 -347.55776 -347.55776 0.02205835 0.087711783 -0.098451338 0.076914606 -347.55776 0 1548100 -347.55776 -347.55776 0.097331741 0.05751382 0.13433847 0.10014293 -347.55776 0 1548200 -347.55776 -347.55776 -0.034005045 -0.071541081 -0.036653793 0.00617974 -347.55776 0 1548300 -347.55776 -347.55776 0.0042400881 0.0015906458 0.0086319643 0.0024976541 -347.55776 0 1548400 -347.55776 -347.55776 0.00013600831 -0.0017810619 -0.0015954535 0.0037845404 -347.55776 0 1548500 -347.55776 -347.55776 -0.00060528897 -0.0014707154 -0.0018210912 0.0014759397 -347.55776 0 1548600 -347.55776 -347.55776 -2.4732556e-05 0.00011458313 0.00015511287 -0.00034389367 -347.55776 0 1548700 -347.55776 -347.55776 -9.2469278e-09 -1.3520616e-08 -1.1574826e-08 -2.645342e-09 -347.55776 0 1548708 -347.55776 -347.55776 -1.4024323e-07 -1.2849906e-07 -1.6501482e-07 -1.2721582e-07 -347.55776 0 Loop time of 40.0233 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.552563106 -347.55776481 -347.55776481 Force two-norm initial, final = 1.31429 3.0058e-10 Force max component initial, final = 1.17828 2.02154e-10 Final line search alpha, max atom move = 1 2.02154e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.002 | 37.002 | 37.002 | 0.0 | 92.45 Neigh | 0.45749 | 0.45749 | 0.45749 | 0.0 | 1.14 Comm | 0.8785 | 0.8785 | 0.8785 | 0.0 | 2.19 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.02349 | 0.02349 | 0.02349 | 0.0 | 0.06 Other | | 1.662 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548708 -347.4331 -347.4331 210.9578 -361.08949 84.481142 909.48176 -347.4331 0 1548800 -347.43763 -347.43763 5.7261785 1.5287955 12.393733 3.2560073 -347.43763 0 1548900 -347.43767 -347.43767 -1.3915147 -3.7415911 1.6628028 -2.0957559 -347.43767 0 1549000 -347.43767 -347.43767 -0.51309145 -3.4854323 0.86446163 1.0816963 -347.43767 0 1549100 -347.43767 -347.43767 1.1987998 1.1096767 0.72086621 1.7658564 -347.43767 0 1549200 -347.43767 -347.43767 0.2579614 -0.13230723 0.3480278 0.55816362 -347.43767 0 1549300 -347.43767 -347.43767 0.21312246 0.15158663 0.35005311 0.13772765 -347.43767 0 1549400 -347.43767 -347.43767 0.042079152 -0.029324069 0.025447383 0.13011414 -347.43767 0 1549500 -347.43767 -347.43767 0.0021993741 0.024940012 0.005262442 -0.023604332 -347.43767 0 1549600 -347.43767 -347.43767 -0.0064368022 -0.0067163444 -0.0075345329 -0.0050595292 -347.43767 0 1549700 -347.43767 -347.43767 0.0015704393 0.0038462732 -0.0066737873 0.0075388319 -347.43767 0 1549800 -347.43767 -347.43767 0.0017266797 0.0016692042 0.0017918761 0.0017189588 -347.43767 0 1549900 -347.43767 -347.43767 2.7373611e-06 4.0635503e-06 3.1971262e-06 9.5140674e-07 -347.43767 0 1550000 -347.43767 -347.43767 -5.4328437e-09 1.2503771e-08 -1.5670664e-08 -1.3131638e-08 -347.43767 0 1550011 -347.43767 -347.43767 3.3137816e-09 8.9599755e-09 -6.3750721e-09 7.3564414e-09 -347.43767 0 Loop time of 42.9546 on 1 procs for 1303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.433103803 -347.437673566 -347.437673566 Force two-norm initial, final = 1.24395 2.50701e-11 Force max component initial, final = 1.1143 1.09829e-11 Final line search alpha, max atom move = 1 1.09829e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.485 | 39.485 | 39.485 | 0.0 | 91.92 Neigh | 0.80814 | 0.80814 | 0.80814 | 0.0 | 1.88 Comm | 0.88747 | 0.88747 | 0.88747 | 0.0 | 2.07 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.24 Other | | 1.669 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1550011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550011 -347.32799 -347.32799 186.74801 -325.32126 75.96204 809.60325 -347.32799 0 1550100 -347.33154 -347.33154 -14.622828 -23.805057 -7.8212012 -12.242226 -347.33154 0 1550200 -347.33157 -347.33157 -0.059433181 1.2136197 -0.43663035 -0.95528891 -347.33157 0 1550300 -347.33157 -347.33157 0.95670505 0.55307112 1.0642661 1.2527779 -347.33157 0 1550400 -347.33157 -347.33157 0.17831824 0.15550043 0.45595749 -0.076503206 -347.33157 0 1550500 -347.33157 -347.33157 -0.071361842 0.13871193 0.16252143 -0.51531889 -347.33157 0 1550600 -347.33157 -347.33157 0.050386723 0.1303299 0.077678901 -0.056848636 -347.33157 0 1550689 -347.33157 -347.33157 0.042056282 0.0046015233 0.0018456859 0.11972164 -347.33157 0 Loop time of 22.8065 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.327991184 -347.331566419 -347.331566419 Force two-norm initial, final = 1.10887 0.000147796 Force max component initial, final = 0.992174 0.000146706 Final line search alpha, max atom move = 1 0.000146706 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.502 | 20.502 | 20.502 | 0.0 | 89.90 Neigh | 0.81064 | 0.81064 | 0.81064 | 0.0 | 3.55 Comm | 0.46789 | 0.46789 | 0.46789 | 0.0 | 2.05 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.10 Other | | 1.004 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1550689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550689 -347.24113 -347.24113 156.16639 -270.26781 63.649247 675.11773 -347.24113 0 1550700 -347.24307 -347.24307 -16.025287 16.191152 -61.598459 -2.6685529 -347.24307 0 1550800 -347.24359 -347.24359 -5.911791 -17.256481 1.0884241 -1.567316 -347.24359 0 1550900 -347.24359 -347.24359 -0.31031246 -2.1140829 -0.30231208 1.4854576 -347.24359 0 1551000 -347.2436 -347.2436 -0.30280967 -0.53981597 -0.79218051 0.42356747 -347.2436 0 1551100 -347.2436 -347.2436 -0.31394191 0.23117564 -1.051836 -0.12116539 -347.2436 0 1551200 -347.2436 -347.2436 -0.095641798 -0.15914907 -0.32175433 0.193978 -347.2436 0 1551300 -347.2436 -347.2436 -0.017754426 0.21447699 -0.076739714 -0.19100055 -347.2436 0 1551400 -347.2436 -347.2436 0.014164944 0.10281807 -0.036105262 -0.024217975 -347.2436 0 1551500 -347.2436 -347.2436 0.021116368 0.013213548 0.016986274 0.033149283 -347.2436 0 1551600 -347.2436 -347.2436 -0.024362046 -0.024721282 -0.019700746 -0.028664111 -347.2436 0 1551700 -347.2436 -347.2436 -0.00020656613 -0.0002672574 -0.00023477101 -0.00011766997 -347.2436 0 1551800 -347.2436 -347.2436 2.6068644e-05 2.7108084e-05 2.4972619e-05 2.6125228e-05 -347.2436 0 1551900 -347.2436 -347.2436 2.3562007e-09 4.1004544e-09 4.6406077e-09 -1.67246e-09 -347.2436 0 1551951 -347.2436 -347.2436 4.3972881e-10 -1.388032e-10 5.6937549e-10 8.8861414e-10 -347.2436 0 Loop time of 41.6316 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.241128436 -347.24359532 -347.24359532 Force two-norm initial, final = 0.924076 2.17975e-12 Force max component initial, final = 0.827549 1.08917e-12 Final line search alpha, max atom move = 1 1.08917e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.673 | 38.673 | 38.673 | 0.0 | 92.89 Neigh | 0.60922 | 0.60922 | 0.60922 | 0.0 | 1.46 Comm | 0.68153 | 0.68153 | 0.68153 | 0.0 | 1.64 Output | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.00 Modify | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.01 Other | | 1.664 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1551951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551951 -347.17515 -347.17515 119.50472 -206.60537 49.60561 515.51391 -347.17515 0 1552000 -347.17652 -347.17652 11.042172 8.376898 6.0228633 18.726753 -347.17652 0 1552100 -347.17659 -347.17659 8.812043 2.686775 8.5655671 15.183787 -347.17659 0 1552200 -347.17659 -347.17659 0.15059306 -0.13762097 -0.65822175 1.2476219 -347.17659 0 1552300 -347.17659 -347.17659 -0.60220256 -0.29185099 -0.97571992 -0.53903677 -347.17659 0 1552400 -347.17659 -347.17659 0.035057336 0.078093091 -0.017672138 0.044751055 -347.17659 0 1552500 -347.17659 -347.17659 0.073670425 -0.027124776 0.0062010614 0.24193499 -347.17659 0 1552600 -347.17659 -347.17659 0.012650113 0.01078336 0.042602259 -0.015435279 -347.17659 0 1552659 -347.17659 -347.17659 0.00012360025 0.0032556273 -0.0044283818 0.0015435552 -347.17659 0 Loop time of 24.0345 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.175151229 -347.176588909 -347.176588909 Force two-norm initial, final = 0.705798 7.0886e-06 Force max component initial, final = 0.632031 5.42982e-06 Final line search alpha, max atom move = 1 5.42982e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 90.23 Neigh | 0.84157 | 0.84157 | 0.84157 | 0.0 | 3.50 Comm | 0.42005 | 0.42005 | 0.42005 | 0.0 | 1.75 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.01 Other | | 1.085 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1552659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552659 -347.13172 -347.13172 79.731668 -133.92641 32.428211 340.69321 -347.13172 0 1552700 -347.13233 -347.13233 -7.0347223 -46.968043 36.451655 -10.587779 -347.13233 0 1552800 -347.13235 -347.13235 -2.6391988 -5.0536803 -3.6151978 0.75128161 -347.13235 0 1552900 -347.13235 -347.13235 1.1724012 0.70338635 1.57972 1.2340973 -347.13235 0 1553000 -347.13235 -347.13235 0.27988909 0.48248641 2.0695705 -1.7123896 -347.13235 0 1553100 -347.13235 -347.13235 0.47455015 0.076715695 0.70060938 0.64632537 -347.13235 0 1553200 -347.13235 -347.13235 0.039629301 0.19277639 0.030570671 -0.10445915 -347.13235 0 1553300 -347.13235 -347.13235 0.055851782 0.051400432 0.049054677 0.067100239 -347.13235 0 1553400 -347.13235 -347.13235 0.0081620965 -0.0010768047 0.018005092 0.0075580026 -347.13235 0 1553416 -347.13235 -347.13235 -0.0043658085 0.0023435064 0.0093574019 -0.024798334 -347.13235 0 Loop time of 25.6299 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 = -347.131717271 -347.132352842 -347.132352842 Force two-norm initial, final = 0.46539 4.1584e-05 Force max component initial, final = 0.41776 3.0407e-05 Final line search alpha, max atom move = 1 3.0407e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.209 | 23.209 | 23.209 | 0.0 | 90.55 Neigh | 0.88418 | 0.88418 | 0.88418 | 0.0 | 3.45 Comm | 0.4325 | 0.4325 | 0.4325 | 0.0 | 1.69 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.08 Modify | 0.0022914 | 0.0022914 | 0.0022914 | 0.0 | 0.01 Other | | 1.081 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553416 -347.11179 -347.11179 35.580449 -63.962138 14.204712 156.49877 -347.11179 0 1553500 -347.11193 -347.11193 0.30214574 -3.4612362 4.0525532 0.31512023 -347.11193 0 1553600 -347.11194 -347.11194 1.0613217 0.35493034 1.1566306 1.6724042 -347.11194 0 1553700 -347.11194 -347.11194 0.54702321 0.054307986 1.3066679 0.28009376 -347.11194 0 1553800 -347.11194 -347.11194 0.15119169 0.32528663 0.17066455 -0.042376107 -347.11194 0 1553900 -347.11194 -347.11194 -0.16105308 -0.13099127 -0.16811826 -0.1840497 -347.11194 0 1554000 -347.11194 -347.11194 -0.15800042 -0.15634666 -0.17854135 -0.13911324 -347.11194 0 1554100 -347.11194 -347.11194 -0.0407991 -0.044238628 -0.038689242 -0.039469431 -347.11194 0 1554200 -347.11194 -347.11194 -1.2519133e-06 -6.6874727e-07 -3.0737645e-06 -1.3228038e-08 -347.11194 0 1554300 -347.11194 -347.11194 -9.6997986e-09 -3.053181e-08 1.6394973e-08 -1.4962558e-08 -347.11194 0 1554302 -347.11194 -347.11194 -2.361105e-07 -2.430977e-09 -5.0459958e-07 -2.0130094e-07 -347.11194 0 Loop time of 29.0938 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 = -347.111789528 -347.111936158 -347.111936158 Force two-norm initial, final = 0.215374 6.75277e-10 Force max component initial, final = 0.191919 6.18825e-10 Final line search alpha, max atom move = 1 6.18825e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.07 | 27.07 | 27.07 | 0.0 | 93.05 Neigh | 0.21842 | 0.21842 | 0.21842 | 0.0 | 0.75 Comm | 0.33906 | 0.33906 | 0.33906 | 0.0 | 1.17 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.0027382 | 0.0027382 | 0.0027382 | 0.0 | 0.01 Other | | 1.463 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1554302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554302 -347.11575 -347.11575 -6.403329 12.384677 -2.8875052 -28.707158 -347.11575 0 1554400 -347.11577 -347.11577 -1.6053032 -0.058195261 -1.7714016 -2.9863129 -347.11577 0 1554500 -347.11577 -347.11577 -0.68764644 1.1013533 -1.6669115 -1.4973811 -347.11577 0 1554600 -347.11577 -347.11577 0.27802682 1.0051609 -0.64871089 0.47763041 -347.11577 0 1554700 -347.11577 -347.11577 -0.30423047 -0.56401107 0.17091373 -0.51959409 -347.11577 0 1554800 -347.11577 -347.11577 0.045690061 0.034984258 -0.11403435 0.21612028 -347.11577 0 1554900 -347.11577 -347.11577 -0.10365358 0.0065337615 -0.16458856 -0.15290594 -347.11577 0 1555000 -347.11577 -347.11577 -0.024463409 0.043997161 0.034975497 -0.15236288 -347.11577 0 1555090 -347.11577 -347.11577 -0.0067662804 -0.0064338627 -0.0054960752 -0.0083689034 -347.11577 0 Loop time of 25.8558 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 = -347.115750803 -347.11576987 -347.11576987 Force two-norm initial, final = 0.0433753 2.10198e-05 Force max component initial, final = 0.0352061 1.02636e-05 Final line search alpha, max atom move = 1 1.02636e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24 | 24 | 24 | 0.0 | 92.82 Neigh | 0.19687 | 0.19687 | 0.19687 | 0.0 | 0.76 Comm | 0.52035 | 0.52035 | 0.52035 | 0.0 | 2.01 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0023558 | 0.0023558 | 0.0023558 | 0.0 | 0.01 Other | | 1.136 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 1555090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555090 -347.14351 -347.14351 -48.413843 84.23987 -18.613638 -210.86776 -347.14351 0 1555100 -347.14371 -347.14371 60.112205 59.711565 81.484266 39.140786 -347.14371 0 1555200 -347.14376 -347.14376 -1.6553882 5.3459496 -6.8343085 -3.4778057 -347.14376 0 1555300 -347.14376 -347.14376 -0.037737273 -0.54258941 -1.4266564 1.856034 -347.14376 0 1555400 -347.14376 -347.14376 -1.1269553 -1.0115503 -1.6294674 -0.73984821 -347.14376 0 1555500 -347.14376 -347.14376 0.38030794 0.78427185 0.36464934 -0.00799737 -347.14376 0 1555600 -347.14376 -347.14376 -0.15717699 -0.15100563 0.33423429 -0.65475962 -347.14376 0 1555700 -347.14376 -347.14376 -0.0022140014 -0.042525539 0.071784658 -0.035901123 -347.14376 0 1555800 -347.14376 -347.14376 0.00074029725 0.0014949054 0.00031241869 0.00041356763 -347.14376 0 1555900 -347.14376 -347.14376 -1.8065622e-05 0.00043961684 -0.00015285364 -0.00034096006 -347.14376 0 1555955 -347.14376 -347.14376 6.286096e-06 2.7723484e-06 9.6738453e-06 6.4120942e-06 -347.14376 0 Loop time of 28.9514 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.143506367 -347.143763983 -347.143763983 Force two-norm initial, final = 0.288759 1.5741e-08 Force max component initial, final = 0.258603 1.18633e-08 Final line search alpha, max atom move = 1 1.18633e-08 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 90.82 Neigh | 0.82164 | 0.82164 | 0.82164 | 0.0 | 2.84 Comm | 0.61837 | 0.61837 | 0.61837 | 0.0 | 2.14 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.08 Other | | 1.194 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1555955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555955 -347.19447 -347.19447 -88.839039 153.70433 -35.827121 -384.39433 -347.19447 0 1556000 -347.19526 -347.19526 -6.0253992 -8.7010843 -7.5435877 -1.8315255 -347.19526 0 1556100 -347.19531 -347.19531 0.59285605 2.1374444 -2.4902441 2.1313679 -347.19531 0 1556200 -347.19531 -347.19531 0.56423329 0.335655 0.53880509 0.81823977 -347.19531 0 1556300 -347.19531 -347.19531 0.051397948 -0.18698547 0.33589604 0.0052832766 -347.19531 0 1556400 -347.19531 -347.19531 -0.0089277379 -0.019447243 0.10589398 -0.11322995 -347.19531 0 1556500 -347.19531 -347.19531 -0.014322445 0.012741443 0.0013430319 -0.057051808 -347.19531 0 1556600 -347.19531 -347.19531 -0.053894063 -0.02179059 -0.015393435 -0.12449816 -347.19531 0 1556700 -347.19531 -347.19531 0.0089153792 0.037323105 0.040595014 -0.051171981 -347.19531 0 1556800 -347.19531 -347.19531 -0.00043432836 -0.0003929297 -0.00021166199 -0.00069839339 -347.19531 0 1556900 -347.19531 -347.19531 -3.5031525e-08 1.742681e-06 -1.9221509e-06 7.4375402e-08 -347.19531 0 1557000 -347.19531 -347.19531 2.1174512e-08 3.0940909e-08 7.7920591e-09 2.4790568e-08 -347.19531 0 1557095 -347.19531 -347.19531 -7.3751836e-09 -7.246247e-09 -1.540789e-10 -1.4725225e-08 -347.19531 0 Loop time of 37.788 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.194471558 -347.195306062 -347.195306062 Force two-norm initial, final = 0.526036 2.12782e-11 Force max component initial, final = 0.471383 1.80582e-11 Final line search alpha, max atom move = 1 1.80582e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.847 | 34.847 | 34.847 | 0.0 | 92.22 Neigh | 0.6755 | 0.6755 | 0.6755 | 0.0 | 1.79 Comm | 0.56539 | 0.56539 | 0.56539 | 0.0 | 1.50 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0034695 | 0.0034695 | 0.0034695 | 0.0 | 0.01 Other | | 1.696 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 1557095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557095 -347.26744 -347.26744 -125.40763 217.65712 -49.490643 -544.38936 -347.26744 0 1557100 -347.26855 -347.26855 -131.623 19.320636 -164.44397 -249.74567 -347.26855 0 1557200 -347.26911 -347.26911 8.6585791 20.283031 6.6467699 -0.95406344 -347.26911 0 1557300 -347.26913 -347.26913 1.3014209 2.3367993 0.18714331 1.38032 -347.26913 0 1557400 -347.26913 -347.26913 0.84336246 0.69743503 0.10789276 1.7247596 -347.26913 0 1557500 -347.26913 -347.26913 0.46410731 0.61995027 0.22980416 0.5425675 -347.26913 0 1557600 -347.26913 -347.26913 -0.27820922 0.021108594 -0.80070042 -0.055035817 -347.26913 0 1557700 -347.26913 -347.26913 0.062436278 0.18233445 0.10050457 -0.09553019 -347.26913 0 1557800 -347.26913 -347.26913 -0.083072471 -0.17585087 -0.18530974 0.1119432 -347.26913 0 1557900 -347.26913 -347.26913 0.052369933 0.047911266 0.0038005378 0.10539799 -347.26913 0 1558000 -347.26913 -347.26913 0.048936605 0.001945705 0.020256665 0.12460745 -347.26913 0 1558056 -347.26913 -347.26913 0.052638028 0.016740695 0.0024362621 0.13873713 -347.26913 0 Loop time of 32.1794 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.267442992 -347.269127195 -347.269127195 Force two-norm initial, final = 0.744697 0.000171667 Force max component initial, final = 0.667507 0.000170123 Final line search alpha, max atom move = 1 0.000170123 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.104 | 29.104 | 29.104 | 0.0 | 90.44 Neigh | 0.89858 | 0.89858 | 0.89858 | 0.0 | 2.79 Comm | 0.74761 | 0.74761 | 0.74761 | 0.0 | 2.32 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0029085 | 0.0029085 | 0.0029085 | 0.0 | 0.01 Other | | 1.426 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558056 -347.36043 -347.36043 -157.94208 273.29275 -63.0088 -684.1102 -347.36043 0 1558100 -347.363 -347.363 -15.708557 -66.145578 14.840621 4.1792855 -347.363 0 1558200 -347.36313 -347.36313 0.47261073 -0.71613164 -2.6790076 4.8129714 -347.36313 0 1558300 -347.36313 -347.36313 0.18224756 -1.3125099 -0.93667295 2.7959255 -347.36313 0 1558400 -347.36313 -347.36313 0.38782912 0.86980084 0.47120273 -0.17751622 -347.36313 0 1558500 -347.36313 -347.36313 -0.068199222 -0.27240143 -0.012604578 0.080408348 -347.36313 0 1558600 -347.36313 -347.36313 -0.11091737 -0.22366467 -0.11438534 0.0052978847 -347.36313 0 1558700 -347.36313 -347.36313 -0.018025476 0.0072849406 0.020788404 -0.082149773 -347.36313 0 1558800 -347.36313 -347.36313 -0.049069665 -0.0093354876 -0.035082703 -0.10279081 -347.36313 0 1558900 -347.36313 -347.36313 -0.0076454111 -0.0090587124 -0.0092872703 -0.0045902505 -347.36313 0 1558980 -347.36313 -347.36313 3.4852515e-05 0.00041035374 -0.00036179424 5.599804e-05 -347.36313 0 Loop time of 30.9084 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 = -347.360428031 -347.363131944 -347.363131944 Force two-norm initial, final = 0.935859 6.85543e-07 Force max component initial, final = 0.838689 5.02895e-07 Final line search alpha, max atom move = 1 5.02895e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.3 | 28.3 | 28.3 | 0.0 | 91.56 Neigh | 0.79997 | 0.79997 | 0.79997 | 0.0 | 2.59 Comm | 0.42574 | 0.42574 | 0.42574 | 0.0 | 1.38 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.019114 | 0.019114 | 0.019114 | 0.0 | 0.06 Other | | 1.363 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558980 -347.47039 -347.47039 -183.8998 316.62448 -72.85678 -795.46709 -347.47039 0 1559000 -347.47366 -347.47366 -62.50459 -58.77762 -101.86586 -26.870292 -347.47366 0 1559100 -347.4741 -347.4741 0.49155888 -7.9734354 16.921697 -7.4735852 -347.4741 0 1559200 -347.47412 -347.47412 1.1000418 -0.22849447 -0.42274099 3.9513607 -347.47412 0 1559300 -347.47412 -347.47412 -0.76676685 0.38178179 -2.4104238 -0.27165858 -347.47412 0 1559400 -347.47412 -347.47412 -0.44178715 0.42820305 -1.019152 -0.7344125 -347.47412 0 1559500 -347.47412 -347.47412 0.28700751 -0.23983346 0.086366312 1.0144897 -347.47412 0 1559600 -347.47412 -347.47412 0.45517291 1.2146097 0.7340235 -0.58311444 -347.47412 0 1559700 -347.47412 -347.47412 0.083878371 0.42616505 -0.11377873 -0.060751201 -347.47412 0 1559800 -347.47412 -347.47412 0.017047755 -0.067399816 -0.05350312 0.1720462 -347.47412 0 1559900 -347.47412 -347.47412 -0.0071015207 0.0095064913 -0.049200935 0.018389882 -347.47412 0 1560000 -347.47412 -347.47412 0.0049094893 -0.0037049976 -0.0013028089 0.019736274 -347.47412 0 1560017 -347.47412 -347.47412 -0.0043749119 -0.001842526 -0.0014433777 -0.009838832 -347.47412 0 Loop time of 35.0975 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.470386672 -347.474119709 -347.474119709 Force two-norm initial, final = 1.08787 1.43812e-05 Force max component initial, final = 0.975007 1.20607e-05 Final line search alpha, max atom move = 1 1.20607e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.735 | 31.735 | 31.735 | 0.0 | 90.42 Neigh | 1.3543 | 1.3543 | 1.3543 | 0.0 | 3.86 Comm | 0.60505 | 0.60505 | 0.60505 | 0.0 | 1.72 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.00 Modify | 0.02329 | 0.02329 | 0.02329 | 0.0 | 0.07 Other | | 1.379 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1560017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560017 -347.59288 -347.59288 -203.39582 342.1536 -80.460142 -871.88093 -347.59288 0 1560100 -347.59744 -347.59744 10.650455 22.681598 -66.000676 75.270442 -347.59744 0 1560200 -347.59746 -347.59746 2.0454681 3.6031029 3.5357168 -1.0024153 -347.59746 0 1560300 -347.59746 -347.59746 1.1580373 1.2070531 -0.38152011 2.648579 -347.59746 0 1560400 -347.59746 -347.59746 -0.16847532 -0.59483416 -0.18676356 0.27617175 -347.59746 0 1560500 -347.59746 -347.59746 0.17148192 0.44687544 -0.041741204 0.10931152 -347.59746 0 1560600 -347.59746 -347.59746 -0.32292137 0.30099509 -0.73986315 -0.52989605 -347.59746 0 1560700 -347.59746 -347.59746 0.17621061 0.10161743 0.4228254 0.0041890054 -347.59746 0 1560800 -347.59746 -347.59746 0.062289372 0.063719348 0.034312837 0.088835932 -347.59746 0 1560900 -347.59746 -347.59746 -0.012146631 -0.016429605 -0.0069573456 -0.013052943 -347.59746 0 1560986 -347.59746 -347.59746 -0.10299423 -0.095897222 -0.13853251 -0.074552957 -347.59746 0 Loop time of 32.2785 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.592883043 -347.597464569 -347.597464569 Force two-norm initial, final = 1.19054 0.00022716 Force max component initial, final = 1.06842 0.000169734 Final line search alpha, max atom move = 1 0.000169734 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.494 | 29.494 | 29.494 | 0.0 | 91.37 Neigh | 0.77373 | 0.77373 | 0.77373 | 0.0 | 2.40 Comm | 0.57146 | 0.57146 | 0.57146 | 0.0 | 1.77 Output | 0.020774 | 0.020774 | 0.020774 | 0.0 | 0.06 Modify | 0.019026 | 0.019026 | 0.019026 | 0.0 | 0.06 Other | | 1.399 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560986 -347.72174 -347.72174 -210.2809 351.13955 -81.950773 -900.03148 -347.72174 0 1561000 -347.72569 -347.72569 117.65231 217.44754 -5.6337671 141.14314 -347.72569 0 1561100 -347.72672 -347.72672 -5.3532207 -4.2532272 -8.6497504 -3.1566847 -347.72672 0 1561200 -347.72675 -347.72675 -5.0867645 -0.094011342 -6.7040802 -8.462202 -347.72675 0 1561300 -347.72675 -347.72675 0.063699767 -1.7273297 -0.90348553 2.8219145 -347.72675 0 1561400 -347.72675 -347.72675 -0.26238347 -0.36853312 -0.18463612 -0.23398118 -347.72675 0 1561500 -347.72675 -347.72675 -0.25286491 -0.36187603 -0.23370352 -0.16301518 -347.72675 0 1561600 -347.72675 -347.72675 -0.16952424 -0.18098917 -0.18440203 -0.14318151 -347.72675 0 1561700 -347.72675 -347.72675 0.10215179 0.048813283 0.056194238 0.20144785 -347.72675 0 1561800 -347.72675 -347.72675 -0.03620247 -0.014552676 -0.0054956332 -0.0885591 -347.72675 0 1561900 -347.72675 -347.72675 -0.030596194 -0.0060470371 -0.0096705416 -0.076071005 -347.72675 0 1561928 -347.72675 -347.72675 -0.03322772 -0.0085005898 -0.0081126344 -0.083069937 -347.72675 0 Loop time of 31.9656 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.721741896 -347.726752496 -347.726752496 Force two-norm initial, final = 1.2284 0.000103111 Force max component initial, final = 1.10263 0.000101784 Final line search alpha, max atom move = 1 0.000101784 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.618 | 28.618 | 28.618 | 0.0 | 89.53 Neigh | 1.3728 | 1.3728 | 1.3728 | 0.0 | 4.29 Comm | 0.59065 | 0.59065 | 0.59065 | 0.0 | 1.85 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.07 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.07 Other | | 1.341 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1561928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561928 -347.84882 -347.84882 -204.04144 335.20839 -75.012961 -872.31974 -347.84882 0 1562000 -347.85348 -347.85348 8.8814253 -2.6119984 26.066446 3.1898286 -347.85348 0 1562100 -347.85362 -347.85362 1.1046503 -0.044607797 3.7309198 -0.37236115 -347.85362 0 1562200 -347.85363 -347.85363 1.0520897 2.1360273 -0.53862804 1.5588698 -347.85363 0 1562300 -347.85363 -347.85363 0.042087974 0.0032551097 0.13680431 -0.013795497 -347.85363 0 1562400 -347.85363 -347.85363 -0.096766273 -0.13583222 -0.075739134 -0.07872746 -347.85363 0 1562500 -347.85363 -347.85363 0.070525537 0.072480448 0.064891487 0.074204676 -347.85363 0 1562600 -347.85363 -347.85363 0.042746966 0.020376037 0.022932456 0.084932407 -347.85363 0 1562622 -347.85363 -347.85363 -0.020335897 -0.0082739496 -0.0073588827 -0.04537486 -347.85363 0 Loop time of 23.6272 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.848816968 -347.853630797 -347.853630797 Force two-norm initial, final = 1.18839 5.75832e-05 Force max component initial, final = 1.0684 5.55832e-05 Final line search alpha, max atom move = 1 5.55832e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 89.51 Neigh | 1.0154 | 1.0154 | 1.0154 | 0.0 | 4.30 Comm | 0.40316 | 0.40316 | 0.40316 | 0.0 | 1.71 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.01 Other | | 1.059 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1562622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562622 -347.96412 -347.96412 -183.44918 292.26425 -60.96601 -781.64577 -347.96412 0 1562700 -347.96795 -347.96795 45.737005 39.734713 68.296106 29.180196 -347.96795 0 1562800 -347.96805 -347.96805 -5.7704908 -4.8793805 -3.6242497 -8.8078423 -347.96805 0 1562900 -347.96805 -347.96805 -1.1219925 -1.7869999 -0.1794728 -1.3995047 -347.96805 0 1563000 -347.96805 -347.96805 -0.090577163 -0.0099832618 0.00040563225 -0.26215386 -347.96805 0 1563100 -347.96805 -347.96805 -0.16490021 0.030917599 -0.008065083 -0.51755313 -347.96805 0 1563200 -347.96805 -347.96805 0.078767774 0.058669578 0.012843197 0.16479055 -347.96805 0 1563300 -347.96805 -347.96805 -0.12521572 -0.15244538 -0.06359077 -0.15961101 -347.96805 0 1563400 -347.96805 -347.96805 6.5040019e-05 -0.0035470071 -0.0018678636 0.0056099908 -347.96805 0 1563500 -347.96805 -347.96805 -0.014725259 -0.012617142 -0.011989479 -0.019569155 -347.96805 0 1563600 -347.96805 -347.96805 -0.00278139 -0.0033490027 -0.0062468883 0.0012517209 -347.96805 0 1563700 -347.96805 -347.96805 0.00014405957 -0.00060145818 -0.001003677 0.0020373139 -347.96805 0 1563800 -347.96805 -347.96805 0.0010483842 0.0010813138 0.00101334 0.001050499 -347.96805 0 1563900 -347.96805 -347.96805 0.00033303067 0.00033496692 0.00028860971 0.00037551537 -347.96805 0 1564000 -347.96805 -347.96805 0.00025674829 0.00020619174 0.0002864647 0.00027758842 -347.96805 0 1564100 -347.96805 -347.96805 -8.1503662e-08 -1.2733059e-07 -8.0408624e-08 -3.6771771e-08 -347.96805 0 1564173 -347.96805 -347.96805 -2.5870364e-08 -8.6393647e-08 -1.0105554e-07 1.098381e-07 -347.96805 0 Loop time of 51.0063 on 1 procs for 1551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.964122348 -347.968046768 -347.968046768 Force two-norm initial, final = 1.06116 2.13824e-10 Force max component initial, final = 0.957119 1.34516e-10 Final line search alpha, max atom move = 1 1.34516e-10 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.944 | 46.944 | 46.944 | 0.0 | 92.04 Neigh | 0.79563 | 0.79563 | 0.79563 | 0.0 | 1.56 Comm | 0.72433 | 0.72433 | 0.72433 | 0.0 | 1.42 Output | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.00 Modify | 0.0040598 | 0.0040598 | 0.0040598 | 0.0 | 0.01 Other | | 2.538 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 85 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564173 -348.05664 -348.05664 -147.87237 219.11352 -39.440298 -623.29034 -348.05664 0 1564200 -348.05887 -348.05887 86.96765 96.964455 60.808142 103.13035 -348.05887 0 1564300 -348.05915 -348.05915 -11.916405 -19.808427 -16.287704 0.34691566 -348.05915 0 1564400 -348.05916 -348.05916 1.5045773 1.8139665 2.7053577 -0.0055922489 -348.05916 0 1564500 -348.05916 -348.05916 0.95863936 1.3106004 1.6898189 -0.12450117 -348.05916 0 1564600 -348.05916 -348.05916 -0.18165802 0.39893991 -0.61033497 -0.333579 -348.05916 0 1564700 -348.05916 -348.05916 0.042997589 0.028493912 0.065190213 0.035308642 -348.05916 0 1564800 -348.05916 -348.05916 0.01198944 -0.0022051208 0.028541791 0.0096316509 -348.05916 0 1564900 -348.05916 -348.05916 0.00014326447 0.00015183614 -1.8037279e-06 0.00027976099 -348.05916 0 1565000 -348.05916 -348.05916 4.2407883e-07 2.1734095e-07 5.201391e-07 5.3475644e-07 -348.05916 0 1565056 -348.05916 -348.05916 6.0545528e-07 3.2248487e-06 -1.1670012e-06 -2.4148162e-07 -348.05916 0 Loop time of 29.6552 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 = -348.056635937 -348.059156512 -348.059156512 Force two-norm initial, final = 0.83998 4.54875e-09 Force max component initial, final = 0.76305 3.94652e-09 Final line search alpha, max atom move = 1 3.94652e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.029 | 27.029 | 27.029 | 0.0 | 91.14 Neigh | 0.94576 | 0.94576 | 0.94576 | 0.0 | 3.19 Comm | 0.39865 | 0.39865 | 0.39865 | 0.0 | 1.34 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 0.01 Other | | 1.279 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1565056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565056 -348.11605 -348.11605 -92.776645 122.48541 -9.0303915 -391.78495 -348.11605 0 1565100 -348.11702 -348.11702 3.4552277 10.624693 28.942328 -29.201338 -348.11702 0 1565200 -348.11709 -348.11709 -4.2704716 -14.92188 -3.9986199 6.1090851 -348.11709 0 1565300 -348.11709 -348.11709 2.4162174 2.8495093 2.3831987 2.0159444 -348.11709 0 1565400 -348.11709 -348.11709 -0.51674856 2.5315005 -2.0024732 -2.0792731 -348.11709 0 1565500 -348.11709 -348.11709 -0.5620405 0.1594885 -0.021484654 -1.8241253 -348.11709 0 1565600 -348.11709 -348.11709 -0.24653302 0.002988345 0.51991601 -1.2625034 -348.11709 0 1565700 -348.11709 -348.11709 -0.092031676 -0.15624543 -0.31344011 0.19359052 -348.11709 0 1565800 -348.11709 -348.11709 0.11336568 0.11342313 0.039162474 0.18751145 -348.11709 0 1565900 -348.11709 -348.11709 -0.11598059 -0.11502079 -0.13048636 -0.10243463 -348.11709 0 1566000 -348.11709 -348.11709 -0.091636418 -0.12412043 -0.13108592 -0.019702901 -348.11709 0 1566100 -348.11709 -348.11709 -0.087611353 -0.12033455 -0.1220611 -0.020438406 -348.11709 0 1566113 -348.11709 -348.11709 0.018435533 0.028078146 0.028293984 -0.0010655313 -348.11709 0 Loop time of 35.9207 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.11605184 -348.117094722 -348.117094722 Force two-norm initial, final = 0.52261 5.23662e-05 Force max component initial, final = 0.479555 3.46303e-05 Final line search alpha, max atom move = 1 3.46303e-05 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.227 | 32.227 | 32.227 | 0.0 | 89.72 Neigh | 1.4548 | 1.4548 | 1.4548 | 0.0 | 4.05 Comm | 0.58746 | 0.58746 | 0.58746 | 0.0 | 1.64 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.043351 | 0.043351 | 0.043351 | 0.0 | 0.12 Other | | 1.608 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566113 -348.13504 -348.13504 -29.467218 7.7337572 25.471114 -121.60652 -348.13504 0 1566200 -348.13518 -348.13518 2.5091486 -2.1749627 -8.6205767 18.322985 -348.13518 0 1566300 -348.13518 -348.13518 -0.35988029 -0.77418364 0.11590783 -0.42136506 -348.13518 0 1566400 -348.13518 -348.13518 -0.91448064 -0.75464784 -0.88314611 -1.105648 -348.13518 0 1566500 -348.13518 -348.13518 0.23787063 0.55495298 -0.099297193 0.25795612 -348.13518 0 1566600 -348.13518 -348.13518 0.011849591 -0.097730903 0.03687815 0.096401526 -348.13518 0 1566700 -348.13518 -348.13518 -0.017197268 0.069226981 0.025534146 -0.14635293 -348.13518 0 1566800 -348.13518 -348.13518 -0.051864914 0.00080705724 0.012419557 -0.16882136 -348.13518 0 1566858 -348.13518 -348.13518 -0.0081235972 0.001178808 0.013549449 -0.039099049 -348.13518 0 Loop time of 25.2463 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135042631 -348.135181206 -348.135181206 Force two-norm initial, final = 0.161284 6.77409e-05 Force max component initial, final = 0.148834 4.78546e-05 Final line search alpha, max atom move = 1 4.78546e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.709 | 22.709 | 22.709 | 0.0 | 89.95 Neigh | 0.93914 | 0.93914 | 0.93914 | 0.0 | 3.72 Comm | 0.39152 | 0.39152 | 0.39152 | 0.0 | 1.55 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0019805 | 0.0019805 | 0.0019805 | 0.0 | 0.01 Other | | 1.204 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 109 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 : 1566858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566858 -348.11155 -348.11155 37.418711 -112.02268 62.462599 161.81622 -348.11155 0 1566900 -348.11175 -348.11175 0.89932419 3.2414912 1.7416412 -2.2851598 -348.11175 0 1567000 -348.11176 -348.11176 -0.11013611 0.34220964 2.834001 -3.5066189 -348.11176 0 1567100 -348.11176 -348.11176 0.79153503 1.092238 -0.017585767 1.2999529 -348.11176 0 1567200 -348.11176 -348.11176 0.57273352 1.3568934 0.46018803 -0.098880854 -348.11176 0 1567300 -348.11176 -348.11176 -0.0056652098 -0.010751191 -0.028419267 0.022174829 -348.11176 0 1567400 -348.11176 -348.11176 0.064313317 0.053702852 0.049246151 0.089990948 -348.11176 0 1567500 -348.11176 -348.11176 -0.0048501654 -0.0090065959 0.00300337 -0.0085472702 -348.11176 0 1567600 -348.11176 -348.11176 0.0021862709 -0.0015226757 0.0057003457 0.0023811427 -348.11176 0 1567605 -348.11176 -348.11176 -0.0007436652 -0.00050139478 -0.0023513381 0.00062173727 -348.11176 0 Loop time of 24.6411 on 1 procs for 747 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.111546017 -348.111762806 -348.111762806 Force two-norm initial, final = 0.261041 3.14382e-06 Force max component initial, final = 0.198041 2.87767e-06 Final line search alpha, max atom move = 1 2.87767e-06 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.732 | 22.732 | 22.732 | 0.0 | 92.25 Neigh | 0.42859 | 0.42859 | 0.42859 | 0.0 | 1.74 Comm | 0.4167 | 0.4167 | 0.4167 | 0.0 | 1.69 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0019765 | 0.0019765 | 0.0019765 | 0.0 | 0.01 Other | | 1.062 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 1567605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567605 -348.04947 -348.04947 102.92249 -220.53511 95.223275 434.07932 -348.04947 0 1567700 -348.05067 -348.05067 -0.87733939 -5.0029903 6.8822152 -4.5112431 -348.05067 0 1567800 -348.05068 -348.05068 1.427689 2.0836473 1.7442555 0.45516415 -348.05068 0 1567900 -348.05068 -348.05068 -0.98380612 -2.5395092 -0.19078359 -0.22112562 -348.05068 0 1568000 -348.05068 -348.05068 -0.0082436561 -0.020571835 -0.031765901 0.027606768 -348.05068 0 1568058 -348.05068 -348.05068 -0.027404318 -0.044959785 -0.026255406 -0.010997763 -348.05068 0 Loop time of 15.3407 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.04946682 -348.050680985 -348.050680985 Force two-norm initial, final = 0.627088 7.56896e-05 Force max component initial, final = 0.531275 5.50429e-05 Final line search alpha, max atom move = 1 5.50429e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 90.23 Neigh | 0.51108 | 0.51108 | 0.51108 | 0.0 | 3.33 Comm | 0.30311 | 0.30311 | 0.30311 | 0.0 | 1.98 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.01 Other | | 0.6835 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52091 ave 52091 max 52091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52091 Ave neighs/atom = 449.06 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 : 1568058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568058 -347.95761 -347.95761 151.79766 -308.92531 119.20584 645.11246 -347.95761 0 1568100 -347.9601 -347.9601 -3.2510967 -4.7029701 -5.7300432 0.67972326 -347.9601 0 1568200 -347.96021 -347.96021 2.7578641 2.994846 2.470761 2.8079855 -347.96021 0 1568300 -347.96021 -347.96021 -0.14070728 -0.48621265 -0.88527547 0.94936628 -347.96021 0 1568400 -347.96021 -347.96021 -0.085425934 0.064695132 0.34058253 -0.66155547 -347.96021 0 1568500 -347.96021 -347.96021 -0.030560275 -0.0008195444 -0.1135169 0.022655615 -347.96021 0 1568600 -347.96021 -347.96021 -0.14792859 -0.17657502 -0.081237329 -0.18597343 -347.96021 0 1568700 -347.96021 -347.96021 0.003120309 -0.0054038249 -0.0086716565 0.023436408 -347.96021 0 1568749 -347.96021 -347.96021 0.00084281273 0.0068049299 0.0064467589 -0.010723251 -347.96021 0 Loop time of 23.1237 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.957609595 -347.960207996 -347.960207996 Force two-norm initial, final = 0.917414 1.82133e-05 Force max component initial, final = 0.789646 1.31241e-05 Final line search alpha, max atom move = 1 1.31241e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.371 | 21.371 | 21.371 | 0.0 | 92.42 Neigh | 0.53126 | 0.53126 | 0.53126 | 0.0 | 2.30 Comm | 0.33391 | 0.33391 | 0.33391 | 0.0 | 1.44 Output | 0.020723 | 0.020723 | 0.020723 | 0.0 | 0.09 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.01 Other | | 0.8653 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1568749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568749 -347.84706 -347.84706 185.02937 -369.66172 133.12594 791.62387 -347.84706 0 1568800 -347.85068 -347.85068 6.0910207 -18.287989 16.402418 20.158633 -347.85068 0 1568900 -347.85083 -347.85083 0.92691673 -1.4236362 -1.934436 6.1388224 -347.85083 0 1569000 -347.85083 -347.85083 -1.5916949 -1.222518 -1.0583904 -2.4941761 -347.85083 0 1569100 -347.85083 -347.85083 0.10997108 0.31814379 0.16476974 -0.15300029 -347.85083 0 1569200 -347.85084 -347.85084 0.01554307 0.069151281 0.013511587 -0.036033659 -347.85084 0 1569300 -347.85084 -347.85084 -0.079134513 -0.067538529 -0.072901151 -0.09696386 -347.85084 0 1569400 -347.85084 -347.85084 -0.46411497 -0.46822001 -0.42794743 -0.49617748 -347.85084 0 1569500 -347.85084 -347.85084 -0.12454325 0.0012946298 -0.81759501 0.44267064 -347.85084 0 1569600 -347.85084 -347.85084 -0.13727257 -0.23416898 -0.21953905 0.041890333 -347.85084 0 1569700 -347.85084 -347.85084 0.046774822 0.16642551 0.13967247 -0.16577352 -347.85084 0 1569800 -347.85084 -347.85084 0.12023537 0.14212556 0.15135292 0.067227644 -347.85084 0 1569900 -347.85084 -347.85084 -0.051808226 -0.017023448 -0.11763302 -0.020768206 -347.85084 0 1570000 -347.85084 -347.85084 -0.0007882585 0.0019605136 0.0018253245 -0.0061506136 -347.85084 0 1570092 -347.85084 -347.85084 1.752965e-05 2.2956569e-06 3.2893212e-05 1.7400082e-05 -347.85084 0 Loop time of 44.9487 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.84706243 -347.850835246 -347.850835246 Force two-norm initial, final = 1.11811 2.22216e-07 Force max component initial, final = 0.969141 4.45089e-08 Final line search alpha, max atom move = 1 4.45089e-08 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.84 | 40.84 | 40.84 | 0.0 | 90.86 Neigh | 1.2611 | 1.2611 | 1.2611 | 0.0 | 2.81 Comm | 0.91509 | 0.91509 | 0.91509 | 0.0 | 2.04 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0035131 | 0.0035131 | 0.0035131 | 0.0 | 0.01 Other | | 1.928 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 140 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 : 1570092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570092 -347.72885 -347.72885 202.60834 -393.89818 136.46192 865.26126 -347.72885 0 1570100 -347.73198 -347.73198 -246.17491 -132.71017 -607.97762 2.1630741 -347.73198 0 1570200 -347.73321 -347.73321 -1.1928005 2.6759432 -0.84315459 -5.4111902 -347.73321 0 1570300 -347.73322 -347.73322 -0.047960956 -0.026106255 -0.78197266 0.66419604 -347.73322 0 1570400 -347.73322 -347.73322 -2.4915261 -3.257222 -2.3867549 -1.8306014 -347.73322 0 1570500 -347.73322 -347.73322 -0.55754473 -0.060239846 -0.97666539 -0.63572896 -347.73322 0 1570600 -347.73322 -347.73322 0.73907303 0.81314822 1.0439864 0.36008445 -347.73322 0 1570700 -347.73322 -347.73322 -0.13642655 -0.12177505 -0.12527562 -0.16222899 -347.73322 0 1570800 -347.73322 -347.73322 -0.074460919 -0.23760575 0.07839927 -0.064176278 -347.73322 0 1570900 -347.73322 -347.73322 -0.028562615 -0.010730955 -0.0037647409 -0.07119215 -347.73322 0 1571000 -347.73322 -347.73322 -0.025724783 -0.0057357968 -0.0086676459 -0.062770906 -347.73322 0 1571100 -347.73322 -347.73322 0.0040048604 0.0075230519 0.0076758663 -0.003184337 -347.73322 0 1571200 -347.73322 -347.73322 -7.1298078e-05 -0.00079397664 0.0011501273 -0.00057004487 -347.73322 0 1571300 -347.73322 -347.73322 -1.5618184e-06 -6.231832e-05 6.0143307e-05 -2.510442e-06 -347.73322 0 1571400 -347.73322 -347.73322 2.2036557e-08 3.8520208e-08 5.9729738e-09 2.1616489e-08 -347.73322 0 1571424 -347.73322 -347.73322 6.8649548e-09 2.7866012e-08 -2.8452988e-08 2.118184e-08 -347.73322 0 Loop time of 43.921 on 1 procs for 1332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.728852009 -347.73322394 -347.73322394 Force two-norm initial, final = 1.21498 6.06079e-11 Force max component initial, final = 1.05951 3.48439e-11 Final line search alpha, max atom move = 1 3.48439e-11 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.151 | 40.151 | 40.151 | 0.0 | 91.42 Neigh | 0.64073 | 0.64073 | 0.64073 | 0.0 | 1.46 Comm | 0.86285 | 0.86285 | 0.86285 | 0.0 | 1.96 Output | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.00 Modify | 0.023749 | 0.023749 | 0.023749 | 0.0 | 0.05 Other | | 2.242 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1571424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571424 -347.61247 -347.61247 201.40823 -390.57793 130.65052 864.1521 -347.61247 0 1571500 -347.61671 -347.61671 -5.1300291 -6.9544763 -6.4523964 -1.9832147 -347.61671 0 1571600 -347.61674 -347.61674 2.2047934 5.7124437 -1.8451765 2.7471129 -347.61674 0 1571700 -347.61675 -347.61675 -0.42583159 -0.36407942 -0.70825068 -0.20516466 -347.61675 0 1571800 -347.61675 -347.61675 -0.24937618 -0.58139859 0.11472938 -0.28145933 -347.61675 0 1571900 -347.61675 -347.61675 0.2684383 0.27404249 0.40786733 0.12340507 -347.61675 0 1572000 -347.61675 -347.61675 -0.14427072 -0.067569305 -0.11179918 -0.25344369 -347.61675 0 1572100 -347.61675 -347.61675 0.047027603 0.15239733 0.10654979 -0.11786431 -347.61675 0 1572200 -347.61675 -347.61675 -0.035800191 0.092310723 -0.044401936 -0.15530936 -347.61675 0 1572300 -347.61675 -347.61675 0.019042215 0.027213187 0.026411326 0.0035021319 -347.61675 0 1572400 -347.61675 -347.61675 -0.00031881932 0.00012671982 0.00020041409 -0.0012835919 -347.61675 0 1572500 -347.61675 -347.61675 6.0618241e-06 -0.00012794446 0.00021012826 -6.399833e-05 -347.61675 0 1572600 -347.61675 -347.61675 -2.4890671e-07 -3.0353267e-07 -1.4173613e-07 -3.0145133e-07 -347.61675 0 1572671 -347.61675 -347.61675 3.3876578e-08 3.6387065e-08 3.9217166e-08 2.6025501e-08 -347.61675 0 Loop time of 41.1759 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.612468894 -347.616746124 -347.616746124 Force two-norm initial, final = 1.21099 7.32543e-11 Force max component initial, final = 1.05839 4.80376e-11 Final line search alpha, max atom move = 1 4.80376e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.913 | 37.913 | 37.913 | 0.0 | 92.08 Neigh | 0.69709 | 0.69709 | 0.69709 | 0.0 | 1.69 Comm | 0.52316 | 0.52316 | 0.52316 | 0.0 | 1.27 Output | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.00 Modify | 0.0038474 | 0.0038474 | 0.0038474 | 0.0 | 0.01 Other | | 2.038 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1572671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572671 -347.50528 -347.50528 188.31414 -361.69387 118.84017 807.79611 -347.50528 0 1572700 -347.50869 -347.50869 -13.536257 -5.2679365 -37.214083 1.8732483 -347.50869 0 1572800 -347.50895 -347.50895 -3.1308271 -3.2457035 -1.1064213 -5.0403566 -347.50895 0 1572900 -347.50895 -347.50895 -1.0117052 -1.5391071 -1.92557 0.42956133 -347.50895 0 1573000 -347.50895 -347.50895 0.31128411 0.69038756 0.064836979 0.1786278 -347.50895 0 1573100 -347.50895 -347.50895 -0.14494138 -0.072815411 -0.18785048 -0.17415826 -347.50895 0 1573200 -347.50895 -347.50895 0.020039337 -0.10285089 0.0018740063 0.16109489 -347.50895 0 1573300 -347.50895 -347.50895 -0.039848044 -0.099339874 -0.075206557 0.055002298 -347.50895 0 1573400 -347.50895 -347.50895 0.12734835 0.041936407 0.18563007 0.15447857 -347.50895 0 1573500 -347.50895 -347.50895 -0.32787712 0.00010602561 -0.17824791 -0.80548948 -347.50895 0 1573600 -347.50895 -347.50895 -0.076084552 -0.090273542 -0.10365989 -0.034320221 -347.50895 0 1573700 -347.50895 -347.50895 -0.03348876 -0.06181357 -0.060088105 0.021435396 -347.50895 0 1573800 -347.50895 -347.50895 0.022713973 0.010108453 0.072642794 -0.014609328 -347.50895 0 1573900 -347.50895 -347.50895 0.014224687 -0.016283298 -0.0083637462 0.067321106 -347.50895 0 1574000 -347.50895 -347.50895 0.0061997857 -0.0031014044 -0.0032241318 0.024924893 -347.50895 0 1574100 -347.50895 -347.50895 -0.10042352 -0.19938384 -0.19828851 0.09640178 -347.50895 0 1574200 -347.50895 -347.50895 0.044895009 0.079639142 0.081431253 -0.026385367 -347.50895 0 1574300 -347.50895 -347.50895 0.047825857 0.066128553 0.064701772 0.012647245 -347.50895 0 1574400 -347.50895 -347.50895 0.02257805 0.026485869 0.027090584 0.014157695 -347.50895 0 1574500 -347.50895 -347.50895 -0.0073522722 0.019633933 0.013007571 -0.05469832 -347.50895 0 1574600 -347.50895 -347.50895 0.0068921537 0.0038617489 0.0088937017 0.0079210104 -347.50895 0 1574700 -347.50895 -347.50895 -0.00015339344 -0.0010202738 0.00022290241 0.00033719105 -347.50895 0 1574800 -347.50895 -347.50895 -0.00049490894 -0.00048655585 -0.00050073724 -0.00049743372 -347.50895 0 1574900 -347.50895 -347.50895 1.3047308e-07 1.7379161e-07 1.0851802e-07 1.091096e-07 -347.50895 0 1575000 -347.50895 -347.50895 6.4462098e-09 5.6234038e-09 6.6518838e-09 7.0633418e-09 -347.50895 0 1575005 -347.50895 -347.50895 -8.4588217e-09 -4.4571464e-09 -7.3006538e-09 -1.3618665e-08 -347.50895 0 Loop time of 76.0983 on 1 procs for 2334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.505282599 -347.508949927 -347.508949927 Force two-norm initial, final = 1.12951 2.1751e-11 Force max component initial, final = 0.989599 1.66819e-11 Final line search alpha, max atom move = 1 1.66819e-11 Iterations, force evaluations = 2334 4668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.835 | 70.835 | 70.835 | 0.0 | 93.08 Neigh | 0.6378 | 0.6378 | 0.6378 | 0.0 | 0.84 Comm | 1.3745 | 1.3745 | 1.3745 | 0.0 | 1.81 Output | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.00 Modify | 0.0062661 | 0.0062661 | 0.0062661 | 0.0 | 0.01 Other | | 3.244 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 1575005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575005 -347.4127 -347.4127 164.26163 -312.89463 100.66445 705.01507 -347.4127 0 1575100 -347.41545 -347.41545 -1.3408921 3.4579509 -5.0179559 -2.4626713 -347.41545 0 1575200 -347.41546 -347.41546 0.31437486 0.13438648 0.15224925 0.65648885 -347.41546 0 1575300 -347.41546 -347.41546 0.081358524 -0.3090311 0.18516122 0.36794545 -347.41546 0 1575400 -347.41546 -347.41546 -0.080937275 -0.069353829 -0.090961724 -0.08249627 -347.41546 0 1575500 -347.41546 -347.41546 -0.021914734 -0.0060209311 0.0010889403 -0.060812211 -347.41546 0 1575600 -347.41546 -347.41546 -0.035262811 -0.0161669 -0.022760523 -0.06686101 -347.41546 0 1575700 -347.41546 -347.41546 -0.0093999344 -0.0079571254 -0.0080013807 -0.012241297 -347.41546 0 1575800 -347.41546 -347.41546 0.012152006 0.017921834 0.015119455 0.0034147294 -347.41546 0 1575900 -347.41546 -347.41546 -0.001640302 -0.0024948929 0.00013076444 -0.0025567776 -347.41546 0 1576000 -347.41546 -347.41546 -3.8434058e-05 -0.00095471135 0.00012127093 0.00071813825 -347.41546 0 1576100 -347.41546 -347.41546 -0.00076056774 -0.00089441355 -0.00045684923 -0.00093044044 -347.41546 0 1576200 -347.41546 -347.41546 -0.00021388101 -0.00024251523 -0.00018829773 -0.00021083007 -347.41546 0 1576300 -347.41546 -347.41546 -0.00025544418 -0.0002774528 -0.00026584002 -0.00022303971 -347.41546 0 1576400 -347.41546 -347.41546 -0.00021626942 -5.203367e-05 -0.00014181248 -0.00045496211 -347.41546 0 1576500 -347.41546 -347.41546 1.7633042e-08 -2.2470566e-09 2.9093878e-08 2.6052304e-08 -347.41546 0 1576600 -347.41546 -347.41546 -1.0874131e-08 -6.2306571e-08 4.6702906e-08 -1.7018727e-08 -347.41546 0 1576650 -347.41546 -347.41546 -2.0107304e-09 -3.6029379e-09 -3.3011434e-09 8.718901e-10 -347.41546 0 Loop time of 53.7189 on 1 procs for 1645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.412700319 -347.415461463 -347.415461463 Force two-norm initial, final = 0.983794 7.06584e-12 Force max component initial, final = 0.863875 4.41643e-12 Final line search alpha, max atom move = 1 4.41643e-12 Iterations, force evaluations = 1645 3290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.193 | 50.193 | 50.193 | 0.0 | 93.44 Neigh | 0.42045 | 0.42045 | 0.42045 | 0.0 | 0.78 Comm | 0.84081 | 0.84081 | 0.84081 | 0.0 | 1.57 Output | 0.033369 | 0.033369 | 0.033369 | 0.0 | 0.06 Modify | 0.0047514 | 0.0047514 | 0.0047514 | 0.0 | 0.01 Other | | 2.227 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 59 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 : 1576650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576650 -347.33851 -347.33851 133.37216 -250.0471 80.781499 569.38209 -347.33851 0 1576700 -347.34025 -347.34025 -1.7151191 -37.927867 3.1616816 29.620829 -347.34025 0 1576800 -347.3403 -347.3403 1.970926 1.5604479 2.2332848 2.1190453 -347.3403 0 1576900 -347.3403 -347.3403 -0.23573525 -0.26227513 -0.017598876 -0.42733175 -347.3403 0 1577000 -347.3403 -347.3403 -1.1474209 -1.832903 -1.8630234 0.25366377 -347.3403 0 1577100 -347.3403 -347.3403 0.11713336 0.17377043 0.19673878 -0.019109117 -347.3403 0 1577200 -347.3403 -347.3403 -0.078805685 -0.12531603 -0.13068059 0.019579573 -347.3403 0 1577300 -347.3403 -347.3403 -0.038441326 -0.074172795 -0.072367147 0.031215964 -347.3403 0 1577400 -347.3403 -347.3403 0.031721307 -0.0083903966 0.00050859416 0.10304572 -347.3403 0 1577500 -347.3403 -347.3403 0.061332617 0.034322717 0.03269066 0.11698448 -347.3403 0 1577600 -347.3403 -347.3403 0.041235654 0.028851529 0.029616545 0.065238888 -347.3403 0 1577604 -347.3403 -347.3403 0.038937194 0.028556374 0.027149832 0.061105376 -347.3403 0 Loop time of 31.5514 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.338506236 -347.340296615 -347.340296615 Force two-norm initial, final = 0.793081 8.93056e-05 Force max component initial, final = 0.697819 7.48844e-05 Final line search alpha, max atom move = 1 7.48844e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.208 | 29.208 | 29.208 | 0.0 | 92.57 Neigh | 0.47636 | 0.47636 | 0.47636 | 0.0 | 1.51 Comm | 0.44188 | 0.44188 | 0.44188 | 0.0 | 1.40 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 0.01 Other | | 1.422 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1577604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577604 -347.28521 -347.28521 96.147237 -178.98129 56.737172 410.68583 -347.28521 0 1577700 -347.28614 -347.28614 0.20886165 -0.079910683 -1.8664619 2.5729576 -347.28614 0 1577800 -347.28615 -347.28615 0.057043184 0.04976089 -0.32471312 0.44608178 -347.28615 0 1577900 -347.28615 -347.28615 -0.085941515 -0.42029305 -0.56028342 0.72275193 -347.28615 0 1578000 -347.28615 -347.28615 0.13110258 0.45719098 -0.27564726 0.21176403 -347.28615 0 1578100 -347.28615 -347.28615 -0.040996281 0.05287297 -0.086067689 -0.089794125 -347.28615 0 1578200 -347.28615 -347.28615 0.020720015 0.050430371 0.015937828 -0.0042081537 -347.28615 0 1578300 -347.28615 -347.28615 -0.046092943 -0.048044506 -0.06428488 -0.025949442 -347.28615 0 1578400 -347.28615 -347.28615 0.0046734948 0.0030705642 0.0063333223 0.004616598 -347.28615 0 1578432 -347.28615 -347.28615 0.0029067408 0.0023132871 0.0035263383 0.0028805969 -347.28615 0 Loop time of 27.2627 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.285214257 -347.28614938 -347.28614938 Force two-norm initial, final = 0.5712 6.45101e-06 Force max component initial, final = 0.503407 4.32279e-06 Final line search alpha, max atom move = 1 4.32279e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.317 | 25.317 | 25.317 | 0.0 | 92.86 Neigh | 0.40711 | 0.40711 | 0.40711 | 0.0 | 1.49 Comm | 0.41543 | 0.41543 | 0.41543 | 0.0 | 1.52 Output | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.00 Modify | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.01 Other | | 1.121 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 1578432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578432 -347.25437 -347.25437 55.553883 -103.62158 32.361153 237.92207 -347.25437 0 1578500 -347.25469 -347.25469 0.52363851 4.5386053 1.0028377 -3.9705275 -347.25469 0 1578600 -347.25469 -347.25469 -0.026790293 1.2312365 -1.4118003 0.10019287 -347.25469 0 1578700 -347.25469 -347.25469 0.12928859 1.5485134 -0.78220236 -0.37844522 -347.25469 0 1578800 -347.25469 -347.25469 0.059257489 0.2214299 0.10687168 -0.15052911 -347.25469 0 1578900 -347.25469 -347.25469 0.11059073 0.093349873 0.24223217 -0.003809846 -347.25469 0 1579000 -347.25469 -347.25469 -0.090149537 -0.072095956 -0.053581826 -0.14477083 -347.25469 0 1579100 -347.25469 -347.25469 -0.12759579 -0.037070393 -0.05969907 -0.28601791 -347.25469 0 1579200 -347.25469 -347.25469 -0.0734523 -0.021219289 -0.022478489 -0.17665912 -347.25469 0 1579206 -347.25469 -347.25469 0.070041647 0.024597104 0.030857422 0.15467041 -347.25469 0 Loop time of 25.3836 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.254368686 -347.254692752 -347.254692752 Force two-norm initial, final = 0.331107 0.000196471 Force max component initial, final = 0.291671 0.000189607 Final line search alpha, max atom move = 1 0.000189607 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.519 | 23.519 | 23.519 | 0.0 | 92.65 Neigh | 0.34571 | 0.34571 | 0.34571 | 0.0 | 1.36 Comm | 0.32411 | 0.32411 | 0.32411 | 0.0 | 1.28 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0022376 | 0.0022376 | 0.0022376 | 0.0 | 0.01 Other | | 1.192 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1579206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579206 -347.24677 -347.24677 14.479771 -26.400911 8.9115247 60.928698 -347.24677 0 1579300 -347.2468 -347.2468 -0.38981799 0.22701683 -1.7759507 0.37947987 -347.2468 0 1579400 -347.2468 -347.2468 0.18643685 0.26822634 1.1604914 -0.86940718 -347.2468 0 1579500 -347.2468 -347.2468 0.04787965 -0.11597939 0.064118146 0.19550019 -347.2468 0 1579600 -347.2468 -347.2468 -0.040032041 -0.14399978 0.24844704 -0.22454338 -347.2468 0 1579700 -347.2468 -347.2468 0.068619426 -0.091885505 0.41204893 -0.11430515 -347.2468 0 1579800 -347.2468 -347.2468 0.016067834 -0.043286308 0.12200714 -0.030517332 -347.2468 0 1579831 -347.2468 -347.2468 -0.029970164 -0.059726873 0.028711232 -0.058894851 -347.2468 0 Loop time of 20.3482 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.246768163 -347.246801856 -347.246801856 Force two-norm initial, final = 0.0863366 0.000110441 Force max component initial, final = 0.0746984 7.32273e-05 Final line search alpha, max atom move = 1 7.32273e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.879 | 18.879 | 18.879 | 0.0 | 92.78 Neigh | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.49 Comm | 0.30531 | 0.30531 | 0.30531 | 0.0 | 1.50 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0019493 | 0.0019493 | 0.0019493 | 0.0 | 0.01 Other | | 1.061 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1579831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579831 -347.26261 -347.26261 -27.768693 51.505574 -16.18357 -118.62808 -347.26261 0 1579900 -347.2627 -347.2627 2.092427 -2.0603671 6.9876947 1.3499535 -347.2627 0 1580000 -347.2627 -347.2627 1.1542204 -0.43115398 0.74541213 3.148403 -347.2627 0 1580100 -347.2627 -347.2627 -0.19706068 -0.069376608 -0.12293428 -0.39887116 -347.2627 0 1580200 -347.2627 -347.2627 -0.37828363 -0.39296229 -0.65655303 -0.085335576 -347.2627 0 1580300 -347.2627 -347.2627 0.1974092 0.42208667 0.32733119 -0.15719027 -347.2627 0 1580400 -347.2627 -347.2627 0.055511757 0.16666882 0.095994632 -0.096128183 -347.2627 0 1580500 -347.2627 -347.2627 0.12000239 0.21869684 0.21732199 -0.076011673 -347.2627 0 1580600 -347.2627 -347.2627 -0.1237978 -0.21105633 -0.13443525 -0.02590182 -347.2627 0 1580700 -347.2627 -347.2627 0.056759323 0.080366335 0.086897464 0.0030141699 -347.2627 0 1580800 -347.2627 -347.2627 0.042491094 0.06675991 0.062376835 -0.0016634632 -347.2627 0 1580900 -347.2627 -347.2627 -0.045023765 -0.078667311 -0.054271499 -0.0021324861 -347.2627 0 1580984 -347.2627 -347.2627 -0.011578509 0.0024918597 -0.00072779018 -0.036499595 -347.2627 0 Loop time of 37.5411 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.262608781 -347.262700347 -347.262700347 Force two-norm initial, final = 0.165597 4.54548e-05 Force max component initial, final = 0.14544 4.47498e-05 Final line search alpha, max atom move = 1 4.47498e-05 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.017 | 35.017 | 35.017 | 0.0 | 93.28 Neigh | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.44 Comm | 0.68225 | 0.68225 | 0.68225 | 0.0 | 1.82 Output | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.00 Modify | 0.0033624 | 0.0033624 | 0.0033624 | 0.0 | 0.01 Other | | 1.672 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1580984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580984 -347.30145 -347.30145 -67.152639 126.09423 -37.768618 -289.78353 -347.30145 0 1581000 -347.30186 -347.30186 11.04525 4.9871039 15.133856 13.014789 -347.30186 0 1581100 -347.30194 -347.30194 0.11796417 -0.52900356 1.5113016 -0.62840554 -347.30194 0 1581200 -347.30194 -347.30194 -1.3474072 -1.2549906 -1.3456324 -1.4415985 -347.30194 0 1581300 -347.30194 -347.30194 0.065561875 0.38691728 0.025479576 -0.21571123 -347.30194 0 1581400 -347.30194 -347.30194 -0.1588379 -0.24350513 0.019883066 -0.25289164 -347.30194 0 1581500 -347.30194 -347.30194 0.107097 0.065953391 0.24786585 0.0074717692 -347.30194 0 1581600 -347.30194 -347.30194 0.10339407 0.10803323 0.038923299 0.16322567 -347.30194 0 1581700 -347.30194 -347.30194 -0.015647073 -0.010656756 -0.029510369 -0.0067740954 -347.30194 0 1581735 -347.30194 -347.30194 0.032065634 0.01026455 0.042618117 0.043314234 -347.30194 0 Loop time of 24.978 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.301454915 -347.301940465 -347.301940465 Force two-norm initial, final = 0.402742 7.66204e-05 Force max component initial, final = 0.355268 5.31043e-05 Final line search alpha, max atom move = 1 5.31043e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.856 | 22.856 | 22.856 | 0.0 | 91.50 Neigh | 0.71244 | 0.71244 | 0.71244 | 0.0 | 2.85 Comm | 0.41956 | 0.41956 | 0.41956 | 0.0 | 1.68 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0021887 | 0.0021887 | 0.0021887 | 0.0 | 0.01 Other | | 0.9879 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581735 -347.36224 -347.36224 -104.32303 198.29851 -61.621949 -449.64565 -347.36224 0 1581800 -347.36335 -347.36335 9.2306724 30.136117 -6.8525738 4.408474 -347.36335 0 1581900 -347.3634 -347.3634 -0.43248693 -0.10448359 -0.44581674 -0.74716045 -347.3634 0 1582000 -347.36341 -347.36341 0.14394574 0.16766143 0.052881662 0.21129412 -347.36341 0 1582100 -347.36341 -347.36341 -0.063893838 -0.66112762 -0.64332713 1.1127732 -347.36341 0 1582200 -347.36341 -347.36341 -0.092318931 -0.0984087 -0.16685611 -0.011691979 -347.36341 0 1582285 -347.36341 -347.36341 0.075308231 0.095670525 0.079315023 0.050939146 -347.36341 0 Loop time of 18.8287 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.362240595 -347.363407229 -347.363407229 Force two-norm initial, final = 0.626316 0.000166273 Force max component initial, final = 0.551212 0.000117252 Final line search alpha, max atom move = 1 0.000117252 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.871 | 16.871 | 16.871 | 0.0 | 89.60 Neigh | 0.76488 | 0.76488 | 0.76488 | 0.0 | 4.06 Comm | 0.33769 | 0.33769 | 0.33769 | 0.0 | 1.79 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.8537 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1582285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582285 -347.44307 -347.44307 -137.24801 260.73215 -81.670209 -590.80596 -347.44307 0 1582300 -347.44482 -347.44482 46.145694 35.774476 -54.28367 156.94628 -347.44482 0 1582400 -347.4451 -347.4451 -10.613448 -12.083439 -12.342021 -7.4148831 -347.4451 0 1582500 -347.44511 -347.44511 0.98072872 0.53880659 0.001811384 2.4015682 -347.44511 0 1582600 -347.44511 -347.44511 -0.59483794 -0.92335958 0.575884 -1.4370382 -347.44511 0 1582700 -347.44511 -347.44511 0.4283626 0.38251083 0.81580446 0.086772513 -347.44511 0 1582800 -347.44511 -347.44511 -0.15457642 0.13844325 -0.16674081 -0.43543171 -347.44511 0 1582900 -347.44511 -347.44511 0.095786601 0.1077783 -0.015733163 0.19531467 -347.44511 0 1583000 -347.44511 -347.44511 -0.014615993 -0.023676204 -0.0025567211 -0.017615055 -347.44511 0 1583100 -347.44511 -347.44511 0.036390164 0.016725557 0.021389163 0.071055772 -347.44511 0 1583200 -347.44511 -347.44511 0.043125413 0.026254593 0.025394058 0.077727589 -347.44511 0 1583300 -347.44511 -347.44511 0.028998032 0.015903428 0.018914524 0.052176143 -347.44511 0 1583400 -347.44511 -347.44511 0.0060387512 0.010313428 -0.00064473409 0.0084475594 -347.44511 0 1583500 -347.44511 -347.44511 -0.00029132487 0.00050368819 0.00070631163 -0.0020839744 -347.44511 0 1583600 -347.44511 -347.44511 -0.00058857858 -0.0011063001 -0.00091997078 0.00026053519 -347.44511 0 1583700 -347.44511 -347.44511 -1.6286276e-05 -5.704651e-05 -2.0649043e-05 2.8836726e-05 -347.44511 0 1583725 -347.44511 -347.44511 6.2116484e-07 -2.7586261e-05 2.9776534e-05 -3.267784e-07 -347.44511 0 Loop time of 47.3093 on 1 procs for 1440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.443071144 -347.445109018 -347.445109018 Force two-norm initial, final = 0.823088 5.06108e-08 Force max component initial, final = 0.724159 3.64938e-08 Final line search alpha, max atom move = 1 3.64938e-08 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.784 | 43.784 | 43.784 | 0.0 | 92.55 Neigh | 0.68613 | 0.68613 | 0.68613 | 0.0 | 1.45 Comm | 0.7167 | 0.7167 | 0.7167 | 0.0 | 1.51 Output | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.04 Modify | 0.0039914 | 0.0039914 | 0.0039914 | 0.0 | 0.01 Other | | 2.097 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583725 -347.54098 -347.54098 -164.78286 312.52122 -100.87116 -705.99864 -347.54098 0 1583800 -347.54386 -347.54386 -1.2455243 40.103294 -9.4522767 -34.387591 -347.54386 0 1583900 -347.54394 -347.54394 1.4258701 -0.37348682 2.2942546 2.3568425 -347.54394 0 1584000 -347.54394 -347.54394 -0.15637751 -0.53597158 -0.042153548 0.10899261 -347.54394 0 1584100 -347.54394 -347.54394 -0.14326148 0.011214784 -0.10228005 -0.33871918 -347.54394 0 1584200 -347.54394 -347.54394 -0.011177342 -0.0072541052 -0.10887941 0.082601487 -347.54394 0 1584300 -347.54394 -347.54394 0.21092385 0.18615524 0.28466132 0.16195499 -347.54394 0 1584400 -347.54394 -347.54394 0.037376266 -0.036599658 -0.00072762162 0.14945608 -347.54394 0 1584500 -347.54394 -347.54394 -0.10664556 -0.12567321 -0.1316938 -0.062569656 -347.54394 0 1584600 -347.54394 -347.54394 -0.013341281 0.0025320645 -0.00033873976 -0.042217166 -347.54394 0 1584700 -347.54394 -347.54394 -0.008724621 -0.0020285288 -0.0011088777 -0.023036457 -347.54394 0 1584800 -347.54394 -347.54394 0.0025530373 -0.0087363144 0.01662102 -0.00022559394 -347.54394 0 1584900 -347.54394 -347.54394 -0.0011732382 0.000196709 -0.0036191684 -9.7255051e-05 -347.54394 0 1584967 -347.54394 -347.54394 0.0019451826 0.0021742645 0.0021951083 0.0014661751 -347.54394 0 Loop time of 41.2973 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.540980069 -347.543940116 -347.543940116 Force two-norm initial, final = 0.984589 4.19741e-06 Force max component initial, final = 0.865201 2.6898e-06 Final line search alpha, max atom move = 1 2.6898e-06 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 91.83 Neigh | 0.89405 | 0.89405 | 0.89405 | 0.0 | 2.16 Comm | 0.77009 | 0.77009 | 0.77009 | 0.0 | 1.86 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Modify | 0.019658 | 0.019658 | 0.019658 | 0.0 | 0.05 Other | | 1.688 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 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 : 1584967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584967 -347.65164 -347.65164 -184.18925 349.1032 -116.01446 -785.65649 -347.65164 0 1585000 -347.65496 -347.65496 -47.189677 -3.0724754 -19.164892 -119.33166 -347.65496 0 1585100 -347.65537 -347.65537 -0.30360954 7.1433126 4.3010147 -12.355156 -347.65537 0 1585200 -347.65538 -347.65538 1.6272283 4.2267977 0.23560163 0.41928546 -347.65538 0 1585300 -347.65538 -347.65538 -0.26691405 0.71462959 0.91806827 -2.43344 -347.65538 0 1585400 -347.65538 -347.65538 0.25053012 0.099673477 0.016528541 0.63538834 -347.65538 0 1585500 -347.65538 -347.65538 -0.2184441 -0.30193481 -0.031625485 -0.321772 -347.65538 0 1585600 -347.65538 -347.65538 -0.038944925 -0.19039802 -0.073639178 0.14720242 -347.65538 0 1585700 -347.65538 -347.65538 -0.1460754 0.075812359 -0.2909143 -0.22312427 -347.65538 0 1585800 -347.65538 -347.65538 0.021550108 0.019754355 0.028518701 0.016377267 -347.65538 0 1585900 -347.65538 -347.65538 0.026022837 0.037468307 0.036631221 0.0039689819 -347.65538 0 1585911 -347.65538 -347.65538 -0.01557273 0.0013087122 0.0019299032 -0.049956805 -347.65538 0 Loop time of 31.7174 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.651637252 -347.655383335 -347.655383335 Force two-norm initial, final = 1.0971 6.15873e-05 Force max component initial, final = 0.962622 6.12162e-05 Final line search alpha, max atom move = 1 6.12162e-05 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.638 | 28.638 | 28.638 | 0.0 | 90.29 Neigh | 1.0298 | 1.0298 | 1.0298 | 0.0 | 3.25 Comm | 0.58378 | 0.58378 | 0.58378 | 0.0 | 1.84 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.06 Other | | 1.446 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 104 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 : 1585911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585911 -347.76904 -347.76904 -191.72623 367.20446 -124.70496 -817.6782 -347.76904 0 1586000 -347.77316 -347.77316 -34.349845 -5.0366303 -8.9562257 -89.05668 -347.77316 0 1586100 -347.7732 -347.7732 1.8969093 1.3592917 -6.7800045 11.111441 -347.7732 0 1586200 -347.7732 -347.7732 0.87541756 1.3243166 -0.22032191 1.5222579 -347.7732 0 1586300 -347.7732 -347.7732 -0.77695379 -1.3699895 -0.34235791 -0.61851396 -347.7732 0 1586400 -347.7732 -347.7732 -0.1388184 0.047389761 -0.23106104 -0.23278392 -347.7732 0 1586500 -347.7732 -347.7732 -0.11964882 -0.03020745 -0.16197649 -0.16676253 -347.7732 0 1586600 -347.7732 -347.7732 -0.054669762 -0.071391186 -0.018979671 -0.07363843 -347.7732 0 1586700 -347.7732 -347.7732 0.0038863585 -0.009799438 -0.0094127046 0.030871218 -347.7732 0 1586800 -347.7732 -347.7732 0.032777809 0.032146217 0.03063496 0.03555225 -347.7732 0 1586829 -347.7732 -347.7732 0.00086667284 0.00071120218 -7.5350449e-05 0.0019641668 -347.7732 0 Loop time of 31.1482 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.76903575 -347.773204878 -347.773204878 Force two-norm initial, final = 1.14477 5.51954e-06 Force max component initial, final = 1.00163 2.40635e-06 Final line search alpha, max atom move = 1 2.40635e-06 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.97 | 27.97 | 27.97 | 0.0 | 89.80 Neigh | 1.0718 | 1.0718 | 1.0718 | 0.0 | 3.44 Comm | 0.59409 | 0.59409 | 0.59409 | 0.0 | 1.91 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0027845 | 0.0027845 | 0.0027845 | 0.0 | 0.01 Other | | 1.509 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52119 ave 52119 max 52119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52119 Ave neighs/atom = 449.302 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 : 1586829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586829 -347.88514 -347.88514 -186.58381 364.77656 -127.12952 -797.39846 -347.88514 0 1586900 -347.8891 -347.8891 4.2241739 -6.4519732 1.5113511 17.613144 -347.8891 0 1587000 -347.88918 -347.88918 -3.0520816 -2.2605942 -1.4762582 -5.4193924 -347.88918 0 1587100 -347.88918 -347.88918 -0.71966799 -2.6847123 0.55521928 -0.029510942 -347.88918 0 1587200 -347.88918 -347.88918 0.015902076 0.3478606 0.042175669 -0.34233004 -347.88918 0 1587300 -347.88918 -347.88918 -0.070851536 0.094928363 -0.49074975 0.18326678 -347.88918 0 1587400 -347.88918 -347.88918 0.38090987 0.40431551 0.43015255 0.30826156 -347.88918 0 1587500 -347.88918 -347.88918 -0.0011514653 -0.071629625 -0.086698545 0.15487377 -347.88918 0 1587600 -347.88918 -347.88918 -0.02682894 -0.042779448 -0.014472819 -0.023234552 -347.88918 0 1587700 -347.88918 -347.88918 0.0034207799 -0.0016093219 -0.011508985 0.023380646 -347.88918 0 1587800 -347.88918 -347.88918 -0.0012121696 0.00025191621 -0.0067561587 0.0028677338 -347.88918 0 1587900 -347.88918 -347.88918 0.00062076108 0.0010055676 0.00072394042 0.00013277524 -347.88918 0 1588000 -347.88918 -347.88918 -3.589482e-05 3.6376181e-05 -0.00019573782 5.1677179e-05 -347.88918 0 1588100 -347.88918 -347.88918 -1.3183724e-05 -1.771646e-05 -8.8410988e-06 -1.2993614e-05 -347.88918 0 1588200 -347.88918 -347.88918 2.8567277e-07 7.6159595e-08 7.5577447e-08 7.0528126e-07 -347.88918 0 1588237 -347.88918 -347.88918 1.1661414e-08 1.9556523e-08 4.22167e-09 1.120605e-08 -347.88918 0 Loop time of 46.5225 on 1 procs for 1408 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.885141933 -347.889184653 -347.889184653 Force two-norm initial, final = 1.12075 3.47165e-11 Force max component initial, final = 0.976556 2.39386e-11 Final line search alpha, max atom move = 1 2.39386e-11 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.962 | 42.962 | 42.962 | 0.0 | 92.35 Neigh | 0.67139 | 0.67139 | 0.67139 | 0.0 | 1.44 Comm | 0.70041 | 0.70041 | 0.70041 | 0.0 | 1.51 Output | 0.021057 | 0.021057 | 0.021057 | 0.0 | 0.05 Modify | 0.024359 | 0.024359 | 0.024359 | 0.0 | 0.05 Other | | 2.143 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 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 : 1588237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588237 -347.99013 -347.99013 -167.42987 332.08519 -121.47533 -712.89946 -347.99013 0 1588300 -347.99326 -347.99326 -0.51728941 -53.929365 54.594075 -2.2165779 -347.99326 0 1588400 -347.99342 -347.99342 1.1394192 -0.28656418 0.19324814 3.5115736 -347.99342 0 1588500 -347.99342 -347.99342 1.0319808 1.0544423 1.449989 0.59151124 -347.99342 0 1588600 -347.99342 -347.99342 0.25203634 -0.21510629 0.69520695 0.27600837 -347.99342 0 1588700 -347.99342 -347.99342 0.58967856 0.99940025 0.77353651 -0.0039010682 -347.99342 0 1588800 -347.99342 -347.99342 -0.11552943 -0.28899201 -0.1099834 0.052387117 -347.99342 0 1588900 -347.99342 -347.99342 -0.1701142 -0.22323131 -0.096133685 -0.19097762 -347.99342 0 1589000 -347.99342 -347.99342 0.011349336 0.0013644415 0.042618788 -0.0099352208 -347.99342 0 1589031 -347.99342 -347.99342 0.00091257742 -0.010801334 0.027309251 -0.013770185 -347.99342 0 Loop time of 26.9175 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.990129112 -347.993420308 -347.993420308 Force two-norm initial, final = 1.00649 4.04403e-05 Force max component initial, final = 0.872879 3.34355e-05 Final line search alpha, max atom move = 1 3.34355e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.987 | 23.987 | 23.987 | 0.0 | 89.11 Neigh | 1.1406 | 1.1406 | 1.1406 | 0.0 | 4.24 Comm | 0.41761 | 0.41761 | 0.41761 | 0.0 | 1.55 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.01 Other | | 1.369 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 1589031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589031 -348.07305 -348.07305 -131.20666 270.8005 -106.99298 -557.42749 -348.07305 0 1589100 -348.07506 -348.07506 -0.13805799 24.885614 -12.518448 -12.78134 -348.07506 0 1589200 -348.07511 -348.07511 -0.26623091 -0.63909611 0.18708661 -0.34668323 -348.07511 0 1589300 -348.07511 -348.07511 0.50138592 1.6645053 0.68315678 -0.84350432 -348.07511 0 1589400 -348.07511 -348.07511 -0.0057853408 -0.02464835 -0.022125456 0.029417783 -348.07511 0 1589500 -348.07511 -348.07511 0.040831577 0.087967815 0.094598651 -0.060071736 -348.07511 0 1589600 -348.07511 -348.07511 0.019255508 -0.001049336 -0.00031920581 0.059135067 -348.07511 0 1589615 -348.07511 -348.07511 0.029284974 0.053073439 0.057809897 -0.023028415 -348.07511 0 Loop time of 19.7372 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.073051192 -348.075109414 -348.075109414 Force two-norm initial, final = 0.795256 0.00010053 Force max component initial, final = 0.682386 7.07669e-05 Final line search alpha, max atom move = 1 7.07669e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.114 | 18.114 | 18.114 | 0.0 | 91.78 Neigh | 0.53219 | 0.53219 | 0.53219 | 0.0 | 2.70 Comm | 0.35008 | 0.35008 | 0.35008 | 0.0 | 1.77 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.022043 | 0.022043 | 0.022043 | 0.0 | 0.11 Other | | 0.7186 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 Neighbor list builds = 73 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589615 -348.12348 -348.12348 -78.429379 182.34635 -82.381098 -335.25339 -348.12348 0 1589700 -348.12426 -348.12426 -10.701902 -11.06184 -15.284269 -5.7595965 -348.12426 0 1589800 -348.12427 -348.12427 -0.20688075 -0.31348065 -1.0796528 0.77249119 -348.12427 0 1589900 -348.12427 -348.12427 -0.4243044 -0.30297198 0.33793328 -1.3078745 -348.12427 0 1590000 -348.12427 -348.12427 -0.042933617 -0.18500572 -0.1443108 0.20051567 -348.12427 0 1590100 -348.12427 -348.12427 0.11916022 0.22004313 0.2290376 -0.091600062 -348.12427 0 1590200 -348.12427 -348.12427 0.11716133 0.069813143 0.14421554 0.13745532 -348.12427 0 1590300 -348.12427 -348.12427 0.027240687 -0.010274024 -0.0089136508 0.10090973 -348.12427 0 1590400 -348.12427 -348.12427 -0.028047124 0.0078600837 0.011888262 -0.10388972 -348.12427 0 1590500 -348.12427 -348.12427 -0.039592717 -0.0045956915 0.00019598203 -0.11437844 -348.12427 0 1590600 -348.12427 -348.12427 -0.041227018 -0.0056471411 -0.00096804742 -0.11706586 -348.12427 0 1590661 -348.12427 -348.12427 0.041157377 0.067045764 0.070582055 -0.014155688 -348.12427 0 Loop time of 35.0021 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.123484728 -348.124269313 -348.124269313 Force two-norm initial, final = 0.493479 0.000120541 Force max component initial, final = 0.410347 8.63917e-05 Final line search alpha, max atom move = 1 8.63917e-05 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.265 | 32.265 | 32.265 | 0.0 | 92.18 Neigh | 0.71234 | 0.71234 | 0.71234 | 0.0 | 2.04 Comm | 0.48316 | 0.48316 | 0.48316 | 0.0 | 1.38 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0033329 | 0.0033329 | 0.0033329 | 0.0 | 0.01 Other | | 1.538 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 79 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590661 -348.13384 -348.13384 -14.649562 72.075724 -51.024053 -65.000358 -348.13384 0 1590700 -348.1339 -348.1339 0.59628175 9.445127 0.41294034 -8.0692221 -348.1339 0 1590800 -348.13391 -348.13391 0.61197502 -0.49096759 3.6861294 -1.3592367 -348.13391 0 1590900 -348.13391 -348.13391 -1.4602628 -1.772339 -1.4215286 -1.1869207 -348.13391 0 1591000 -348.13391 -348.13391 -0.36773072 0.039724912 -0.013931982 -1.1289851 -348.13391 0 1591100 -348.13391 -348.13391 -0.026569236 -0.019897188 -0.01451884 -0.045291679 -348.13391 0 1591200 -348.13391 -348.13391 -0.0040382645 0.00081479672 0.01884915 -0.03177874 -348.13391 0 1591300 -348.13391 -348.13391 0.00092931707 0.00062185392 0.0047941142 -0.002628017 -348.13391 0 1591400 -348.13391 -348.13391 -3.5643229e-08 8.2460285e-07 8.4997635e-07 -1.7815089e-06 -348.13391 0 1591500 -348.13391 -348.13391 1.6901398e-09 -1.5666899e-10 2.2044906e-10 5.0066393e-09 -348.13391 0 1591599 -348.13391 -348.13391 2.1290228e-09 9.9006926e-09 -6.5748942e-10 -2.8561348e-09 -348.13391 0 Loop time of 31.0198 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.1338384 -348.133911899 -348.133911899 Force two-norm initial, final = 0.139389 1.29112e-11 Force max component initial, final = 0.0882125 1.21164e-11 Final line search alpha, max atom move = 1 1.21164e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.713 | 28.713 | 28.713 | 0.0 | 92.56 Neigh | 0.60689 | 0.60689 | 0.60689 | 0.0 | 1.96 Comm | 0.49357 | 0.49357 | 0.49357 | 0.0 | 1.59 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.07 Other | | 1.183 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 54 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591599 -348.10163 -348.10163 51.814883 -48.543154 -15.210303 219.19811 -348.10163 0 1591600 -348.10165 -348.10165 -30.304538 -40.670303 -29.999466 -20.243843 -348.10165 0 1591700 -348.10198 -348.10198 4.7070196 2.7108868 1.2664617 10.14371 -348.10198 0 1591800 -348.10198 -348.10198 2.0858061 2.8179047 2.9759168 0.46359687 -348.10198 0 1591900 -348.10198 -348.10198 -1.5052428 -2.8665159 -2.3790542 0.72984165 -348.10198 0 1592000 -348.10198 -348.10198 -0.0023027199 -0.059189896 0.16090941 -0.10862767 -348.10198 0 1592100 -348.10198 -348.10198 -0.15298079 -0.3192522 -0.054038105 -0.085652077 -348.10198 0 1592200 -348.10198 -348.10198 0.091336152 0.12133475 0.029552361 0.12312134 -348.10198 0 1592300 -348.10198 -348.10198 0.027285222 -6.5521497e-05 -0.0072153272 0.089136515 -348.10198 0 1592400 -348.10198 -348.10198 0.011357756 0.01259651 0.007654758 0.013822 -348.10198 0 1592500 -348.10198 -348.10198 -0.0012693612 0.0016369399 -0.0033201049 -0.0021249187 -348.10198 0 1592600 -348.10198 -348.10198 -0.0016377435 -0.00090323057 -0.002439839 -0.0015701609 -348.10198 0 1592700 -348.10198 -348.10198 6.8853978e-06 0.00029402376 -0.00023887115 -3.4496414e-05 -348.10198 0 1592800 -348.10198 -348.10198 7.2241061e-08 9.5938425e-07 -2.3966779e-07 -5.0299329e-07 -348.10198 0 1592900 -348.10198 -348.10198 -2.5550247e-09 -7.3207036e-09 -4.1893505e-10 7.4564402e-11 -348.10198 0 1593000 -348.10198 -348.10198 -2.4889125e-09 2.7306594e-09 -5.5549054e-10 -9.6419064e-09 -348.10198 0 1593017 -348.10198 -348.10198 1.4690473e-09 1.6933693e-09 4.1751063e-11 2.6720216e-09 -348.10198 0 Loop time of 46.3609 on 1 procs for 1418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.101632814 -348.101980836 -348.101980836 Force two-norm initial, final = 0.288122 4.25524e-12 Force max component initial, final = 0.268269 3.27005e-12 Final line search alpha, max atom move = 1 3.27005e-12 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.12 | 43.12 | 43.12 | 0.0 | 93.01 Neigh | 0.44964 | 0.44964 | 0.44964 | 0.0 | 0.97 Comm | 0.74437 | 0.74437 | 0.74437 | 0.0 | 1.61 Output | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.00 Modify | 0.0035176 | 0.0035176 | 0.0035176 | 0.0 | 0.01 Other | | 2.043 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1593017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593017 -348.03039 -348.03039 116.51301 -163.99477 19.587854 493.94595 -348.03039 0 1593100 -348.03192 -348.03192 3.3623046 20.137237 34.769344 -44.819667 -348.03192 0 1593200 -348.03193 -348.03193 0.9393489 1.4838905 -0.69376584 2.027922 -348.03193 0 1593300 -348.03193 -348.03193 0.10229414 -0.50100054 -0.29491335 1.1027963 -348.03193 0 1593400 -348.03193 -348.03193 0.10346201 -0.17986383 0.23939651 0.25085335 -348.03193 0 1593500 -348.03193 -348.03193 -0.0057717981 0.28252133 0.25739724 -0.55723396 -348.03193 0 1593600 -348.03193 -348.03193 -0.11956924 -0.13135063 -0.13161841 -0.09573869 -348.03193 0 1593700 -348.03193 -348.03193 -0.067958737 -0.10211396 -0.10402571 0.0022634533 -348.03193 0 1593800 -348.03193 -348.03193 -0.0019287085 -0.00053479963 0.0043363213 -0.0095876473 -348.03193 0 1593862 -348.03193 -348.03193 0.0026015563 0.0068147221 0.0016672177 -0.00067727095 -348.03193 0 Loop time of 27.9114 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.030385844 -348.031934008 -348.031934008 Force two-norm initial, final = 0.662115 1.09886e-05 Force max component initial, final = 0.604557 8.34304e-06 Final line search alpha, max atom move = 1 8.34304e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.562 | 25.562 | 25.562 | 0.0 | 91.58 Neigh | 0.59413 | 0.59413 | 0.59413 | 0.0 | 2.13 Comm | 0.34157 | 0.34157 | 0.34157 | 0.0 | 1.22 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.002193 | 0.002193 | 0.002193 | 0.0 | 0.01 Other | | 1.411 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1593862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593862 -347.92863 -347.92863 169.28662 -260.86947 50.521135 718.2082 -347.92863 0 1593900 -347.93161 -347.93161 19.300024 1.6214592 20.205157 36.073457 -347.93161 0 1594000 -347.93178 -347.93178 -0.6738768 -0.23017649 6.7638126 -8.5552665 -347.93178 0 1594100 -347.93178 -347.93178 2.1222056 7.2915043 -3.9235181 2.9986307 -347.93178 0 1594200 -347.93178 -347.93178 0.41031372 -0.35591994 -0.25503013 1.8418912 -347.93178 0 1594300 -347.93178 -347.93178 -0.027851958 -0.44340825 0.14186185 0.21799053 -347.93178 0 1594400 -347.93178 -347.93178 -0.21914618 0.030856124 -0.41608987 -0.27220478 -347.93178 0 1594500 -347.93178 -347.93178 0.36585661 0.45388717 0.40504622 0.23863645 -347.93178 0 1594600 -347.93178 -347.93178 -0.0027725727 -0.018100425 -0.036168298 0.045951005 -347.93178 0 1594700 -347.93178 -347.93178 -0.0099749742 -0.022042755 -0.028661196 0.020779029 -347.93178 0 1594800 -347.93178 -347.93178 -0.012138854 0.0099551132 0.00090981818 -0.047281494 -347.93178 0 1594900 -347.93178 -347.93178 -0.018665997 -0.053609922 -0.037531607 0.035143539 -347.93178 0 1595000 -347.93178 -347.93178 0.0019167656 -0.00077127479 0.0029120931 0.0036094784 -347.93178 0 1595100 -347.93178 -347.93178 7.5163558e-05 0.00025935843 0.00092655868 -0.00096042644 -347.93178 0 1595200 -347.93178 -347.93178 -0.00039299131 -0.00036775967 -0.00028550567 -0.00052570857 -347.93178 0 1595300 -347.93178 -347.93178 4.1950437e-07 3.9419647e-05 7.4525519e-06 -4.5613686e-05 -347.93178 0 1595400 -347.93178 -347.93178 -1.4813759e-08 -5.468314e-08 -1.9632159e-08 2.9874021e-08 -347.93178 0 1595408 -347.93178 -347.93178 -7.6715377e-09 -4.9461376e-09 -8.4349884e-09 -9.633487e-09 -347.93178 0 Loop time of 50.6959 on 1 procs for 1546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.928628475 -347.931784241 -347.931784241 Force two-norm initial, final = 0.972062 3.35659e-11 Force max component initial, final = 0.879148 1.17906e-11 Final line search alpha, max atom move = 1 1.17906e-11 Iterations, force evaluations = 1546 3092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.55 | 46.55 | 46.55 | 0.0 | 91.82 Neigh | 0.93339 | 0.93339 | 0.93339 | 0.0 | 1.84 Comm | 0.8086 | 0.8086 | 0.8086 | 0.0 | 1.59 Output | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.00 Modify | 0.0037353 | 0.0037353 | 0.0037353 | 0.0 | 0.01 Other | | 2.399 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595408 -347.80745 -347.80745 202.90467 -333.21073 72.152307 869.77244 -347.80745 0 1595500 -347.81193 -347.81193 17.052022 18.575238 4.7739262 27.806903 -347.81193 0 1595600 -347.81195 -347.81195 -1.4814143 1.0685405 -6.6130922 1.1003086 -347.81195 0 1595700 -347.81196 -347.81196 -0.38997068 -0.15391582 0.77070844 -1.7867047 -347.81196 0 1595800 -347.81196 -347.81196 -0.160295 -0.40754136 0.029490929 -0.10283456 -347.81196 0 1595900 -347.81196 -347.81196 -0.041264252 -0.028133951 -0.081843555 -0.01381525 -347.81196 0 1596000 -347.81196 -347.81196 -0.018599117 -0.047379612 -0.041394208 0.032976469 -347.81196 0 1596100 -347.81196 -347.81196 -0.0011155838 -0.014110771 -0.020895054 0.031659073 -347.81196 0 1596200 -347.81196 -347.81196 0.022964366 0.023336696 0.014859916 0.030696486 -347.81196 0 1596300 -347.81196 -347.81196 -0.00079901154 -0.00037316808 -0.00039397952 -0.001629887 -347.81196 0 1596400 -347.81196 -347.81196 9.5613896e-05 9.2606515e-05 9.7416386e-05 9.6818786e-05 -347.81196 0 1596500 -347.81196 -347.81196 -4.1046112e-07 -9.2039134e-07 8.9387906e-08 -4.0037992e-07 -347.81196 0 1596600 -347.81196 -347.81196 -3.0892559e-09 -1.2415931e-10 1.0301686e-09 -1.0173777e-08 -347.81196 0 1596611 -347.81196 -347.81196 3.8905453e-09 2.8218207e-09 2.8954932e-09 5.9543222e-09 -347.81196 0 Loop time of 39.8355 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.807446221 -347.811955955 -347.811955955 Force two-norm initial, final = 1.18506 1.43999e-11 Force max component initial, final = 1.06487 7.28883e-12 Final line search alpha, max atom move = 1 7.28883e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.142 | 36.142 | 36.142 | 0.0 | 90.73 Neigh | 1.0649 | 1.0649 | 1.0649 | 0.0 | 2.67 Comm | 0.80477 | 0.80477 | 0.80477 | 0.0 | 2.02 Output | 0.020961 | 0.020961 | 0.020961 | 0.0 | 0.05 Modify | 0.0031641 | 0.0031641 | 0.0031641 | 0.0 | 0.01 Other | | 1.8 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596611 -347.67799 -347.67799 223.25211 -368.06039 84.764078 953.05264 -347.67799 0 1596700 -347.68315 -347.68315 -3.3236124 -11.32451 8.3494159 -6.9957428 -347.68315 0 1596800 -347.68321 -347.68321 0.50806491 -0.63650273 2.0325082 0.12818925 -347.68321 0 1596900 -347.68321 -347.68321 -0.12997029 -0.17112054 -0.068410851 -0.1503795 -347.68321 0 1597000 -347.68321 -347.68321 0.13364183 0.45021627 -0.18773688 0.13844609 -347.68321 0 1597100 -347.68321 -347.68321 0.13296087 -0.046181729 0.35252874 0.092535605 -347.68321 0 1597200 -347.68321 -347.68321 -0.13639499 -0.16037901 -0.08295793 -0.16584803 -347.68321 0 1597300 -347.68321 -347.68321 -0.12285148 0.08313381 -0.298141 -0.15354725 -347.68321 0 1597400 -347.68321 -347.68321 0.1121777 0.19251938 0.19759953 -0.053585822 -347.68321 0 1597500 -347.68321 -347.68321 0.078702113 0.10597563 0.1013903 0.02874041 -347.68321 0 1597600 -347.68321 -347.68321 0.086242774 0.12873701 0.1332236 -0.0032322954 -347.68321 0 1597700 -347.68321 -347.68321 -0.17241173 -0.25812371 -0.1717934 -0.087318084 -347.68321 0 1597800 -347.68321 -347.68321 0.051659045 0.15252522 -0.22152185 0.22397376 -347.68321 0 1597900 -347.68321 -347.68321 0.12091465 0.21074682 0.16168938 -0.0096922542 -347.68321 0 1598000 -347.68321 -347.68321 0.083847934 0.10814704 0.11468945 0.028707304 -347.68321 0 1598036 -347.68321 -347.68321 -0.068214235 -0.072712733 -0.12537963 -0.0065503436 -347.68321 0 Loop time of 47.1151 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.677986196 -347.683214556 -347.683214556 Force two-norm initial, final = 1.29951 0.000183056 Force max component initial, final = 1.1671 0.00015356 Final line search alpha, max atom move = 1 0.00015356 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.439 | 43.439 | 43.439 | 0.0 | 92.20 Neigh | 0.81556 | 0.81556 | 0.81556 | 0.0 | 1.73 Comm | 0.59245 | 0.59245 | 0.59245 | 0.0 | 1.26 Output | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.00 Modify | 0.0037618 | 0.0037618 | 0.0037618 | 0.0 | 0.01 Other | | 2.264 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598036 -347.75634 -347.75634 -124.05232 -0.63879531 152.83244 -524.35061 -347.75634 0 1598100 -347.75795 -347.75795 18.56656 29.656433 29.783589 -3.7403411 -347.75795 0 1598200 -347.758 -347.758 -6.5483851 -2.7462429 -12.811726 -4.0871867 -347.758 0 1598300 -347.75801 -347.75801 0.80481025 0.34666494 0.27117461 1.7965912 -347.75801 0 1598400 -347.75801 -347.75801 -0.051444632 -0.094124802 -0.0686081 0.0083990074 -347.75801 0 1598500 -347.75801 -347.75801 0.044372363 -0.019149181 0.071789404 0.080476864 -347.75801 0 1598600 -347.75801 -347.75801 -0.016077767 0.010007528 -0.0039589825 -0.054281845 -347.75801 0 1598700 -347.75801 -347.75801 -0.016784411 0.00053498346 -0.00095079963 -0.049937417 -347.75801 0 1598800 -347.75801 -347.75801 -0.00057423898 0.00013042994 0.00015401564 -0.0020071625 -347.75801 0 1598875 -347.75801 -347.75801 0.0015606929 0.0006988687 0.00063528364 0.0033479263 -347.75801 0 Loop time of 28.1188 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.75633669 -347.758005924 -347.758005924 Force two-norm initial, final = 0.693621 4.70022e-06 Force max component initial, final = 0.642272 4.10122e-06 Final line search alpha, max atom move = 1 4.10122e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.579 | 25.579 | 25.579 | 0.0 | 90.97 Neigh | 0.98868 | 0.98868 | 0.98868 | 0.0 | 3.52 Comm | 0.52818 | 0.52818 | 0.52818 | 0.0 | 1.88 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.01 Other | | 1.02 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1598875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598875 -347.63209 -347.63209 209.80335 -389.94551 119.88887 899.46667 -347.63209 0 1598900 -347.63635 -347.63635 -95.842475 -53.036762 -96.143226 -138.34744 -347.63635 0 1599000 -347.63673 -347.63673 2.0133634 -2.0894214 5.798847 2.3306646 -347.63673 0 1599100 -347.63673 -347.63673 0.44225233 0.96337338 -0.70804358 1.0714272 -347.63673 0 1599200 -347.63673 -347.63673 -0.049568601 0.26148547 -0.40990228 -0.0002889888 -347.63673 0 1599300 -347.63673 -347.63673 0.044786521 -0.017158752 0.057729814 0.093788502 -347.63673 0 1599362 -347.63673 -347.63673 -0.022954371 -0.0067611925 -0.027201124 -0.034900798 -347.63673 0 Loop time of 16.7922 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.632092332 -347.636731611 -347.636731611 Force two-norm initial, final = 1.25017 5.71918e-05 Force max component initial, final = 1.10159 4.27379e-05 Final line search alpha, max atom move = 1 4.27379e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.821 | 14.821 | 14.821 | 0.0 | 88.26 Neigh | 0.8548 | 0.8548 | 0.8548 | 0.0 | 5.09 Comm | 0.39624 | 0.39624 | 0.39624 | 0.0 | 2.36 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.01 Other | | 0.7189 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1599362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599362 -347.51747 -347.51747 200.7713 -373.14985 112.23544 863.2283 -347.51747 0 1599400 -347.52149 -347.52149 40.964054 25.470674 98.103537 -0.6820483 -347.52149 0 1599500 -347.52166 -347.52166 -2.4846178 -1.7527166 -7.9230236 2.2218867 -347.52166 0 1599600 -347.52166 -347.52166 0.069668071 -1.0495227 -0.26481679 1.5233437 -347.52166 0 1599700 -347.52166 -347.52166 -0.049314494 -0.073881928 -0.06084615 -0.013215403 -347.52166 0 1599800 -347.52166 -347.52166 0.05575693 -0.090915037 0.049944424 0.2082414 -347.52166 0 1599900 -347.52166 -347.52166 0.15595653 0.1586453 0.091271681 0.21795262 -347.52166 0 1600000 -347.52166 -347.52166 -0.026150233 -0.090980657 -0.10229846 0.11482842 -347.52166 0 1600100 -347.52166 -347.52166 0.11236861 0.06211837 0.04517534 0.22981211 -347.52166 0 1600200 -347.52166 -347.52166 0.0059391583 0.037928611 0.035676512 -0.055787647 -347.52166 0 1600300 -347.52166 -347.52166 0.035052224 0.051207722 0.047329725 0.0066192258 -347.52166 0 1600400 -347.52166 -347.52166 0.030869996 0.048621776 0.050653822 -0.0066656115 -347.52166 0 1600500 -347.52166 -347.52166 0.021893472 0.0084284504 0.0042575476 0.052994418 -347.52166 0 1600600 -347.52166 -347.52166 0.024024063 0.0065829875 0.011038919 0.054450282 -347.52166 0 1600700 -347.52166 -347.52166 0.0171809 0.0067272162 0.0040222475 0.040793238 -347.52166 0 1600800 -347.52166 -347.52166 0.0057307275 0.0074712477 0.008231574 0.0014893607 -347.52166 0 1600900 -347.52166 -347.52166 -0.018798737 -0.00444885 -0.03329897 -0.01864839 -347.52166 0 1601000 -347.52166 -347.52166 0.00059447653 0.00059574017 0.00059561088 0.00059207854 -347.52166 0 1601100 -347.52166 -347.52166 -0.00020105891 -0.00016511809 0.00059385936 -0.001031918 -347.52166 0 1601189 -347.52166 -347.52166 -3.1148041e-06 0.00045646115 0.00045796707 -0.00092377264 -347.52166 0 Loop time of 59.9964 on 1 procs for 1827 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.517472469 -347.521657293 -347.521657293 Force two-norm initial, final = 1.1985 1.42323e-06 Force max component initial, final = 1.05746 1.13149e-06 Final line search alpha, max atom move = 1 1.13149e-06 Iterations, force evaluations = 1827 3654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.875 | 55.875 | 55.875 | 0.0 | 93.13 Neigh | 0.59618 | 0.59618 | 0.59618 | 0.0 | 0.99 Comm | 0.83731 | 0.83731 | 0.83731 | 0.0 | 1.40 Output | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.00 Modify | 0.0052242 | 0.0052242 | 0.0052242 | 0.0 | 0.01 Other | | 2.682 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1601189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601189 -347.41577 -347.41577 179.84603 -334.85364 99.560245 774.83149 -347.41577 0 1601200 -347.41842 -347.41842 17.070974 8.2724645 8.0999786 34.84048 -347.41842 0 1601300 -347.41908 -347.41908 1.8202428 2.0822539 1.8066146 1.57186 -347.41908 0 1601400 -347.41909 -347.41909 -0.41575354 -0.60900111 -0.90043431 0.2621748 -347.41909 0 1601500 -347.41909 -347.41909 -0.13794372 0.036103314 -0.77080105 0.32086658 -347.41909 0 1601600 -347.41909 -347.41909 -0.034965246 -0.087389451 -0.07197412 0.054467831 -347.41909 0 1601700 -347.41909 -347.41909 -0.089091023 0.24591579 -0.12879963 -0.38438923 -347.41909 0 1601800 -347.41909 -347.41909 -0.10692743 0.077423582 -0.24378667 -0.1544192 -347.41909 0 1601854 -347.41909 -347.41909 -0.070311125 -0.040662382 -0.06219138 -0.10807961 -347.41909 0 Loop time of 22.1813 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.415765778 -347.419092996 -347.419092996 Force two-norm initial, final = 1.07535 0.00016241 Force max component initial, final = 0.949394 0.000132416 Final line search alpha, max atom move = 1 0.000132416 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.982 | 19.982 | 19.982 | 0.0 | 90.09 Neigh | 0.67614 | 0.67614 | 0.67614 | 0.0 | 3.05 Comm | 0.43923 | 0.43923 | 0.43923 | 0.0 | 1.98 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.01844 | 0.01844 | 0.01844 | 0.0 | 0.08 Other | | 1.065 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601854 -347.33127 -347.33127 151.05033 -277.85234 81.918402 649.08492 -347.33127 0 1601900 -347.33349 -347.33349 -62.268026 -123.84744 5.5902125 -68.546851 -347.33349 0 1602000 -347.33358 -347.33358 3.7207194 4.0164328 8.4361819 -1.2904565 -347.33358 0 1602100 -347.33358 -347.33358 -0.94313765 -1.1241583 -1.0695938 -0.63566092 -347.33358 0 1602200 -347.33358 -347.33358 -0.46068217 -0.04827403 -0.41513701 -0.91863547 -347.33358 0 1602300 -347.33358 -347.33358 -0.4559722 -0.41845363 -0.55511708 -0.39434588 -347.33358 0 1602400 -347.33358 -347.33358 -0.075576601 0.013102233 -0.21938481 -0.02044723 -347.33358 0 1602500 -347.33358 -347.33358 0.055560155 0.022143731 0.084293788 0.060242947 -347.33358 0 1602600 -347.33358 -347.33358 0.015931839 0.0067675534 0.00092797149 0.040099992 -347.33358 0 1602700 -347.33358 -347.33358 0.025836658 0.0060362648 0.012708182 0.058765526 -347.33358 0 1602800 -347.33358 -347.33358 0.020651186 0.0098962087 0.0063476236 0.045709727 -347.33358 0 1602852 -347.33358 -347.33358 0.016976417 0.0053793365 0.0081044634 0.037445452 -347.33358 0 Loop time of 33.2308 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.331265557 -347.333584961 -347.333584961 Force two-norm initial, final = 0.899246 4.75372e-05 Force max component initial, final = 0.795488 4.5888e-05 Final line search alpha, max atom move = 1 4.5888e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.47 | 30.47 | 30.47 | 0.0 | 91.69 Neigh | 0.78323 | 0.78323 | 0.78323 | 0.0 | 2.36 Comm | 0.50063 | 0.50063 | 0.50063 | 0.0 | 1.51 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.06 Other | | 1.457 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1602852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602852 -347.26695 -347.26695 115.00493 -213.13175 62.305419 495.84111 -347.26695 0 1602900 -347.26824 -347.26824 18.80681 18.890387 36.275256 1.2547862 -347.26824 0 1603000 -347.26831 -347.26831 2.8903722 0.77152484 -3.1211906 11.020782 -347.26831 0 1603100 -347.26831 -347.26831 0.2350209 1.138354 -0.10049107 -0.33280021 -347.26831 0 1603200 -347.26831 -347.26831 -0.17148807 -0.47186917 0.02126178 -0.063856826 -347.26831 0 1603300 -347.26831 -347.26831 0.061369611 -0.13624747 -0.06625973 0.38661604 -347.26831 0 1603400 -347.26831 -347.26831 0.034994624 -0.083429026 -0.071419514 0.25983241 -347.26831 0 1603500 -347.26831 -347.26831 0.062542953 0.03177335 0.033499522 0.12235599 -347.26831 0 1603600 -347.26831 -347.26831 0.029319261 0.0045457737 0.12291766 -0.039505651 -347.26831 0 1603695 -347.26831 -347.26831 0.0032824252 -0.0099619936 -0.0031273388 0.022936608 -347.26831 0 Loop time of 28.0237 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.266952899 -347.268306712 -347.268306712 Force two-norm initial, final = 0.687363 3.21591e-05 Force max component initial, final = 0.607792 2.81137e-05 Final line search alpha, max atom move = 1 2.81137e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.639 | 25.639 | 25.639 | 0.0 | 91.49 Neigh | 0.63726 | 0.63726 | 0.63726 | 0.0 | 2.27 Comm | 0.57451 | 0.57451 | 0.57451 | 0.0 | 2.05 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0024524 | 0.0024524 | 0.0024524 | 0.0 | 0.01 Other | | 1.17 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 1603695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603695 -347.22468 -347.22468 76.922039 -137.68061 40.471483 327.97524 -347.22468 0 1603700 -347.22508 -347.22508 -27.635945 -2.1207217 -73.584292 -7.2028199 -347.22508 0 1603800 -347.22527 -347.22527 -0.77594249 -3.0860916 4.1218862 -3.363622 -347.22527 0 1603900 -347.22527 -347.22527 -1.3723439 -0.16018102 -1.2223368 -2.734514 -347.22527 0 1604000 -347.22527 -347.22527 0.045583614 0.37169933 -0.10388256 -0.13106593 -347.22527 0 1604100 -347.22527 -347.22527 0.13537439 0.10278988 0.12250925 0.18082404 -347.22527 0 1604200 -347.22527 -347.22527 0.08675323 0.06859954 0.06892289 0.12273726 -347.22527 0 1604300 -347.22527 -347.22527 0.11310729 0.037540064 0.043121507 0.25866029 -347.22527 0 1604400 -347.22527 -347.22527 -0.031075691 -0.067448006 -0.06489243 0.039113362 -347.22527 0 1604500 -347.22527 -347.22527 0.053139481 0.041667856 0.038038779 0.07971181 -347.22527 0 1604600 -347.22527 -347.22527 0.020498814 0.034849588 0.034296643 -0.0076497886 -347.22527 0 1604700 -347.22527 -347.22527 0.016452458 0.029498257 0.028887174 -0.0090280565 -347.22527 0 1604800 -347.22527 -347.22527 -0.02968303 -0.087611887 -0.0067596441 0.005322441 -347.22527 0 1604900 -347.22527 -347.22527 0.0017433947 -0.0016647477 0.0042079221 0.0026870096 -347.22527 0 1604995 -347.22527 -347.22527 0.00040899887 0.00040632615 0.0006760563 0.00014461416 -347.22527 0 Loop time of 42.5108 on 1 procs for 1300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.224675108 -347.225272939 -347.225272939 Force two-norm initial, final = 0.453102 1.02078e-06 Force max component initial, final = 0.402083 8.28865e-07 Final line search alpha, max atom move = 1 8.28865e-07 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.487 | 39.487 | 39.487 | 0.0 | 92.89 Neigh | 0.36284 | 0.36284 | 0.36284 | 0.0 | 0.85 Comm | 0.79926 | 0.79926 | 0.79926 | 0.0 | 1.88 Output | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.00 Modify | 0.0037277 | 0.0037277 | 0.0037277 | 0.0 | 0.01 Other | | 1.858 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1604995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604995 -347.20553 -347.20553 34.256651 -64.111595 18.060891 148.82066 -347.20553 0 1605000 -347.20562 -347.20562 2.9123449 13.501199 -3.561752 -1.2024125 -347.20562 0 1605100 -347.20566 -347.20566 -0.99760205 -0.80544942 -0.79615679 -1.3911999 -347.20566 0 1605200 -347.20566 -347.20566 -0.36789576 -3.0378262 0.86427853 1.0698604 -347.20566 0 1605300 -347.20566 -347.20566 0.47327489 0.73130928 0.30165153 0.38686386 -347.20566 0 1605400 -347.20566 -347.20566 0.029655511 -0.060121063 0.015523664 0.13356393 -347.20566 0 1605500 -347.20566 -347.20566 -0.011145043 -0.0032002002 0.0085727205 -0.03880765 -347.20566 0 1605600 -347.20566 -347.20566 0.00031242716 0.0076422005 -0.0026871805 -0.0040177385 -347.20566 0 1605700 -347.20566 -347.20566 -7.2929175e-07 -2.290316e-05 -2.588908e-06 2.3304192e-05 -347.20566 0 1605751 -347.20566 -347.20566 -3.2348027e-06 1.6944409e-05 1.6900701e-05 -4.3549518e-05 -347.20566 0 Loop time of 24.8872 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.205526234 -347.205661351 -347.205661351 Force two-norm initial, final = 0.20691 1.14128e-07 Force max component initial, final = 0.182465 5.33941e-08 Final line search alpha, max atom move = 1 5.33941e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.307 | 23.307 | 23.307 | 0.0 | 93.65 Neigh | 0.31075 | 0.31075 | 0.31075 | 0.0 | 1.25 Comm | 0.29479 | 0.29479 | 0.29479 | 0.0 | 1.18 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0021784 | 0.0021784 | 0.0021784 | 0.0 | 0.01 Other | | 0.9722 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1605751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605751 -347.20995 -347.20995 -6.4015311 14.79635 -3.1608413 -30.840102 -347.20995 0 1605800 -347.20997 -347.20997 -2.8544323 -0.80719217 -3.3745001 -4.3816046 -347.20997 0 1605900 -347.20997 -347.20997 -1.026155 -1.9129205 -0.059035968 -1.1065085 -347.20997 0 1606000 -347.20997 -347.20997 0.023601621 0.011810153 -0.16780648 0.22680119 -347.20997 0 1606100 -347.20997 -347.20997 0.097044216 0.5742052 -0.094699816 -0.18837274 -347.20997 0 1606200 -347.20997 -347.20997 -0.12896729 -0.043090942 -0.16185268 -0.18195826 -347.20997 0 1606300 -347.20997 -347.20997 -0.023817296 -0.029883108 -0.13309784 0.091529063 -347.20997 0 1606400 -347.20997 -347.20997 0.02485444 0.083778166 0.081987684 -0.091202528 -347.20997 0 1606500 -347.20997 -347.20997 -0.011037447 -0.030707942 -0.0080874687 0.0056830692 -347.20997 0 1606600 -347.20997 -347.20997 -0.00028578602 0.0035397983 -0.00070559672 -0.0036915597 -347.20997 0 1606700 -347.20997 -347.20997 -0.0020861437 -0.001817124 -0.0025798304 -0.0018614767 -347.20997 0 1606800 -347.20997 -347.20997 0.00042708044 0.00024500855 0.00079505381 0.00024117897 -347.20997 0 1606900 -347.20997 -347.20997 -2.642585e-08 2.6543545e-08 -1.5863427e-07 5.2813178e-08 -347.20997 0 1607000 -347.20997 -347.20997 7.0873185e-09 1.1795874e-08 -2.3838599e-08 3.3304681e-08 -347.20997 0 1607077 -347.20997 -347.20997 -5.0068983e-10 -3.3733521e-09 1.5000355e-09 3.7124708e-10 -347.20997 0 Loop time of 43.126 on 1 procs for 1326 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.209950607 -347.209969924 -347.209969924 Force two-norm initial, final = 0.0467208 5.71433e-12 Force max component initial, final = 0.0378139 4.13609e-12 Final line search alpha, max atom move = 1 4.13609e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.437 | 40.437 | 40.437 | 0.0 | 93.77 Neigh | 0.080132 | 0.080132 | 0.080132 | 0.0 | 0.19 Comm | 0.85951 | 0.85951 | 0.85951 | 0.0 | 1.99 Output | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.00 Modify | 0.0037374 | 0.0037374 | 0.0037374 | 0.0 | 0.01 Other | | 1.745 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52009 ave 52009 max 52009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52009 Ave neighs/atom = 448.353 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 : 1607077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607077 -347.23782 -347.23782 -49.336792 88.341591 -25.628325 -210.72364 -347.23782 0 1607100 -347.23806 -347.23806 16.277464 -5.046496 29.034031 24.844857 -347.23806 0 1607200 -347.23808 -347.23808 -0.50195647 -1.6910703 -1.943846 2.1290468 -347.23808 0 1607300 -347.23808 -347.23808 0.16309063 0.21572633 0.13918756 0.13435801 -347.23808 0 1607400 -347.23808 -347.23808 -0.056168083 0.058844925 -0.066042658 -0.16130652 -347.23808 0 1607500 -347.23808 -347.23808 -0.24077914 -0.45295255 -0.21824284 -0.051142039 -347.23808 0 1607600 -347.23808 -347.23808 0.0036910086 -0.098667098 -0.12139606 0.23113618 -347.23808 0 1607700 -347.23808 -347.23808 0.1179136 0.14986456 0.10762716 0.096249086 -347.23808 0 1607800 -347.23808 -347.23808 0.075537547 0.11919276 0.016953118 0.090466762 -347.23808 0 1607900 -347.23808 -347.23808 0.018627526 0.0053765395 0.0073487233 0.043157316 -347.23808 0 1608000 -347.23808 -347.23808 -0.00087213866 0.0016301481 -0.0014348917 -0.0028116723 -347.23808 0 1608094 -347.23808 -347.23808 0.00667884 -0.0013211181 -0.0070969522 0.02845459 -347.23808 0 Loop time of 33.2516 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.237821639 -347.238080257 -347.238080257 Force two-norm initial, final = 0.291176 3.65495e-05 Force max component initial, final = 0.258372 3.48894e-05 Final line search alpha, max atom move = 1 3.48894e-05 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.909 | 30.909 | 30.909 | 0.0 | 92.96 Neigh | 0.27607 | 0.27607 | 0.27607 | 0.0 | 0.83 Comm | 0.4708 | 0.4708 | 0.4708 | 0.0 | 1.42 Output | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.06 Modify | 0.023039 | 0.023039 | 0.023039 | 0.0 | 0.07 Other | | 1.552 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1608094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608094 -347.28846 -347.28846 -86.476473 161.79928 -44.457219 -376.77148 -347.28846 0 1608100 -347.28902 -347.28902 2.7904508 12.845038 -51.77185 47.298164 -347.28902 0 1608200 -347.28927 -347.28927 -12.016001 16.765187 -10.378548 -42.434641 -347.28927 0 1608300 -347.28928 -347.28928 -0.39644756 0.44568024 0.49953515 -2.1345581 -347.28928 0 1608400 -347.28928 -347.28928 0.13476593 0.73345968 0.014921585 -0.34408348 -347.28928 0 1608500 -347.28928 -347.28928 1.0698831 1.200167 0.5099477 1.4995346 -347.28928 0 1608600 -347.28928 -347.28928 -0.27165298 -0.32955529 -0.20986238 -0.27554126 -347.28928 0 1608700 -347.28928 -347.28928 0.16550576 0.14886905 0.18848509 0.15916316 -347.28928 0 1608800 -347.28928 -347.28928 -0.082686141 -0.089140984 -0.066203604 -0.092713834 -347.28928 0 1608900 -347.28928 -347.28928 -0.0447099 -0.051791439 -0.054089923 -0.028248338 -347.28928 0 1609000 -347.28928 -347.28928 -0.023739763 -0.049165324 -0.0472229 0.025168935 -347.28928 0 1609100 -347.28928 -347.28928 -0.025549563 -0.054934398 -0.053678502 0.03196421 -347.28928 0 1609200 -347.28928 -347.28928 0.0040090189 0.0037421573 0.0038304923 0.004454407 -347.28928 0 1609234 -347.28928 -347.28928 -0.0042627462 -0.0056868321 0.0046388104 -0.011740217 -347.28928 0 Loop time of 37.6409 on 1 procs for 1140 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.288463292 -347.289278428 -347.289278428 Force two-norm initial, final = 0.521886 2.31716e-05 Force max component initial, final = 0.461937 1.43946e-05 Final line search alpha, max atom move = 1 1.43946e-05 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.433 | 34.433 | 34.433 | 0.0 | 91.48 Neigh | 0.76592 | 0.76592 | 0.76592 | 0.0 | 2.03 Comm | 0.7143 | 0.7143 | 0.7143 | 0.0 | 1.90 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.0027015 | 0.0027015 | 0.0027015 | 0.0 | 0.01 Other | | 1.725 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1609234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609234 -347.36047 -347.36047 -123.80606 226.76801 -65.363684 -532.82251 -347.36047 0 1609300 -347.36206 -347.36206 9.4574072 4.9558806 12.664184 10.752157 -347.36206 0 1609400 -347.36209 -347.36209 -4.1126491 2.3251727 -10.505625 -4.1574953 -347.36209 0 1609500 -347.3621 -347.3621 -2.0152605 -1.8278007 -3.682781 -0.53519974 -347.3621 0 1609600 -347.3621 -347.3621 -0.16558977 -0.44158177 0.015339381 -0.070526922 -347.3621 0 1609700 -347.3621 -347.3621 0.12218158 -0.043413832 0.24375917 0.16619939 -347.3621 0 1609800 -347.3621 -347.3621 -0.097640327 -0.15421871 -0.018887014 -0.11981526 -347.3621 0 1609900 -347.3621 -347.3621 -0.038060959 -0.060753021 -0.094018696 0.040588841 -347.3621 0 1610000 -347.3621 -347.3621 -0.018286747 -0.047044071 -0.059246964 0.051430794 -347.3621 0 1610100 -347.3621 -347.3621 -0.015703618 -0.027156927 -0.030773002 0.010819075 -347.3621 0 1610200 -347.3621 -347.3621 -0.020350267 -0.037383658 -0.035986702 0.012319557 -347.3621 0 1610300 -347.3621 -347.3621 -0.015306169 -0.0054063707 -0.026614811 -0.013897327 -347.3621 0 1610384 -347.3621 -347.3621 0.0015613759 0.0012358424 0.0013821583 0.0020661272 -347.3621 0 Loop time of 38.0817 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.360465058 -347.362097158 -347.362097158 Force two-norm initial, final = 0.737082 3.54108e-06 Force max component initial, final = 0.653189 2.53302e-06 Final line search alpha, max atom move = 1 2.53302e-06 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.951 | 34.951 | 34.951 | 0.0 | 91.78 Neigh | 0.78216 | 0.78216 | 0.78216 | 0.0 | 2.05 Comm | 0.57785 | 0.57785 | 0.57785 | 0.0 | 1.52 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0026727 | 0.0026727 | 0.0026727 | 0.0 | 0.01 Other | | 1.767 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1610384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610384 -347.45156 -347.45156 -153.89553 284.43295 -82.418407 -663.70114 -347.45156 0 1610400 -347.45373 -347.45373 -17.660727 -20.643233 26.312667 -58.651613 -347.45373 0 1610500 -347.45411 -347.45411 2.6973003 11.764528 2.1996859 -5.8723136 -347.45411 0 1610600 -347.45414 -347.45414 -0.33092275 -0.401656 -0.67908516 0.087972916 -347.45414 0 1610700 -347.45414 -347.45414 -0.017412469 -0.15094536 -0.12056324 0.21927119 -347.45414 0 1610800 -347.45414 -347.45414 -0.42542668 -1.0902485 -0.36478877 0.17875724 -347.45414 0 1610900 -347.45414 -347.45414 -0.28499075 -0.048388944 -0.28943165 -0.51715166 -347.45414 0 1611000 -347.45414 -347.45414 -0.16821538 -0.22614343 -0.17881736 -0.099685367 -347.45414 0 1611100 -347.45414 -347.45414 -0.026928453 -0.033178251 -0.031251287 -0.01635582 -347.45414 0 1611200 -347.45414 -347.45414 -0.020321868 -0.036895416 -0.037702748 0.013632559 -347.45414 0 1611281 -347.45414 -347.45414 -0.02613689 -0.014670628 -0.014779063 -0.048960978 -347.45414 0 Loop time of 30.4527 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.451558624 -347.454138533 -347.454138533 Force two-norm initial, final = 0.91932 6.53845e-05 Force max component initial, final = 0.813502 6.00167e-05 Final line search alpha, max atom move = 1 6.00167e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.449 | 27.449 | 27.449 | 0.0 | 90.13 Neigh | 1.2731 | 1.2731 | 1.2731 | 0.0 | 4.18 Comm | 0.41893 | 0.41893 | 0.41893 | 0.0 | 1.38 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0020437 | 0.0020437 | 0.0020437 | 0.0 | 0.01 Other | | 1.31 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51984 ave 51984 max 51984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51984 Ave neighs/atom = 448.138 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611281 -347.55829 -347.55829 -178.01668 328.73209 -97.477481 -765.30465 -347.55829 0 1611300 -347.56119 -347.56119 -27.720832 -92.879524 -39.602455 49.319484 -347.56119 0 1611400 -347.56173 -347.56173 -3.107321 -5.5617684 -18.446984 14.686789 -347.56173 0 1611500 -347.56179 -347.56179 0.94611172 6.5915768 7.2625821 -11.015824 -347.56179 0 1611600 -347.56179 -347.56179 0.85860939 0.52026432 1.2635852 0.79197861 -347.56179 0 1611700 -347.56179 -347.56179 0.1132366 0.21438133 -0.065056799 0.19038526 -347.56179 0 1611800 -347.56179 -347.56179 0.098402881 0.17161552 -0.043773544 0.16736666 -347.56179 0 1611900 -347.56179 -347.56179 0.091587819 0.054295079 0.10611163 0.11435675 -347.56179 0 1612000 -347.56179 -347.56179 0.12472805 0.15079185 0.058890597 0.16450169 -347.56179 0 1612026 -347.56179 -347.56179 -0.028457103 -0.01905873 0.035598102 -0.10191068 -347.56179 0 Loop time of 25.4566 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.558286875 -347.561790268 -347.561790268 Force two-norm initial, final = 1.06095 0.000136633 Force max component initial, final = 0.937855 0.000124902 Final line search alpha, max atom move = 1 0.000124902 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 88.80 Neigh | 1.3242 | 1.3242 | 1.3242 | 0.0 | 5.20 Comm | 0.47028 | 0.47028 | 0.47028 | 0.0 | 1.85 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0017827 | 0.0017827 | 0.0017827 | 0.0 | 0.01 Other | | 1.054 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612026 -347.67572 -347.67572 -194.00735 355.54189 -108.80439 -828.75954 -347.67572 0 1612100 -347.67972 -347.67972 43.937122 10.634637 11.543277 109.63345 -347.67972 0 1612200 -347.67991 -347.67991 16.434703 -6.0884739 25.661538 29.731044 -347.67991 0 1612300 -347.67992 -347.67992 -0.19276401 0.034055691 1.9791598 -2.5915075 -347.67992 0 1612400 -347.67992 -347.67992 -0.08046232 0.31621515 -0.57372034 0.016118234 -347.67992 0 1612500 -347.67992 -347.67992 -0.78433377 -1.0172795 -0.56296113 -0.77276062 -347.67992 0 1612600 -347.67992 -347.67992 0.22078081 0.35537377 0.098746825 0.20822184 -347.67992 0 1612700 -347.67992 -347.67992 -0.035108805 -0.041214965 0.017934924 -0.082046372 -347.67992 0 1612800 -347.67992 -347.67992 -0.012495998 -0.0018163008 -0.014276254 -0.021395439 -347.67992 0 1612847 -347.67992 -347.67992 0.014252069 -0.00019949238 -0.00016001544 0.043115713 -347.67992 0 Loop time of 28.1583 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.675719101 -347.679920651 -347.679920651 Force two-norm initial, final = 1.1494 5.29465e-05 Force max component initial, final = 1.0154 5.28319e-05 Final line search alpha, max atom move = 1 5.28319e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.97 | 24.97 | 24.97 | 0.0 | 88.68 Neigh | 1.3626 | 1.3626 | 1.3626 | 0.0 | 4.84 Comm | 0.52509 | 0.52509 | 0.52509 | 0.0 | 1.86 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 0.01 Other | | 1.298 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 Neighbor list builds = 150 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 : 1612847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612847 -347.79708 -347.79708 -196.16326 363.83288 -112.35146 -839.97121 -347.79708 0 1612900 -347.80128 -347.80128 -37.772308 91.039738 -107.85866 -96.498002 -347.80128 0 1613000 -347.80151 -347.80151 -0.096665516 0.51936149 -1.1001758 0.29081778 -347.80151 0 1613100 -347.80151 -347.80151 -0.46669052 -0.49610168 -1.3106931 0.40672324 -347.80151 0 1613200 -347.80151 -347.80151 -0.50030334 -0.36831359 -0.68263704 -0.44995939 -347.80151 0 1613300 -347.80151 -347.80151 0.4613276 0.3446278 0.62331435 0.41604065 -347.80151 0 1613400 -347.80151 -347.80151 0.03656924 -0.0006712752 -0.077385837 0.18776483 -347.80151 0 1613500 -347.80151 -347.80151 -0.059802965 -0.12217355 0.060479267 -0.11771461 -347.80151 0 1613600 -347.80151 -347.80151 -0.019153431 -0.072407789 0.10870391 -0.093756409 -347.80151 0 1613700 -347.80151 -347.80151 -0.030217798 -0.07497273 -0.062663639 0.046982975 -347.80151 0 1613800 -347.80151 -347.80151 -0.039460596 -0.064030847 -0.062922657 0.0085717172 -347.80151 0 1613900 -347.80151 -347.80151 -0.0087448481 -0.0062756702 -0.0061555 -0.013803374 -347.80151 0 1614000 -347.80151 -347.80151 0.00050691301 -0.01140917 -0.0029473505 0.015877259 -347.80151 0 1614100 -347.80151 -347.80151 0.0027704173 0.002631163 0.0050649006 0.00061518821 -347.80151 0 1614200 -347.80151 -347.80151 -0.00012789006 -0.00022941893 -0.0004078282 0.00025357693 -347.80151 0 1614300 -347.80151 -347.80151 -2.5201422e-07 1.1969803e-07 -9.0691721e-07 3.1176527e-08 -347.80151 0 1614400 -347.80151 -347.80151 -3.379889e-08 -6.7576809e-08 4.50102e-08 -7.883006e-08 -347.80151 0 1614459 -347.80151 -347.80151 -6.18798e-09 -1.0721478e-08 -1.722811e-09 -6.1196504e-09 -347.80151 0 Loop time of 53.0797 on 1 procs for 1612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.797077699 -347.801509766 -347.801509766 Force two-norm initial, final = 1.16737 1.9616e-11 Force max component initial, final = 1.02889 1.31262e-11 Final line search alpha, max atom move = 1 1.31262e-11 Iterations, force evaluations = 1612 3224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.251 | 49.251 | 49.251 | 0.0 | 92.79 Neigh | 0.6672 | 0.6672 | 0.6672 | 0.0 | 1.26 Comm | 0.81985 | 0.81985 | 0.81985 | 0.0 | 1.54 Output | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.00 Modify | 0.041306 | 0.041306 | 0.041306 | 0.0 | 0.08 Other | | 2.299 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 1614459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614459 -347.91359 -347.91359 -186.41015 346.6761 -109.52806 -796.37848 -347.91359 0 1614500 -347.91737 -347.91737 5.9528829 -2.6998658 4.9329173 15.625597 -347.91737 0 1614600 -347.91764 -347.91764 6.8273063 5.1227293 9.7744548 5.5847347 -347.91764 0 1614700 -347.91764 -347.91764 -3.0243517 -4.2074732 -2.8851192 -1.9804625 -347.91764 0 1614800 -347.91765 -347.91765 -0.62112214 -0.45778236 -0.58710461 -0.81847944 -347.91765 0 1614900 -347.91765 -347.91765 0.41503364 0.63183798 0.39130727 0.22195565 -347.91765 0 1615000 -347.91765 -347.91765 -0.049449728 0.011268196 0.13646673 -0.29608411 -347.91765 0 1615100 -347.91765 -347.91765 0.17286807 0.15683478 0.1874821 0.17428733 -347.91765 0 1615200 -347.91765 -347.91765 -0.051792 -0.0051680229 0.088413579 -0.23862156 -347.91765 0 1615300 -347.91765 -347.91765 0.052282621 0.065414664 0.063495649 0.027937551 -347.91765 0 1615400 -347.91765 -347.91765 0.12028547 0.16472603 0.18010115 0.016029234 -347.91765 0 1615500 -347.91765 -347.91765 0.049408389 0.067719444 0.068208466 0.012297258 -347.91765 0 1615600 -347.91765 -347.91765 -0.0075496106 0.0011904296 0.0016593376 -0.025498599 -347.91765 0 1615700 -347.91765 -347.91765 -0.0072627183 -0.0022366526 -0.0018258294 -0.017725673 -347.91765 0 1615800 -347.91765 -347.91765 -0.011899137 0.00098063909 0.0021366231 -0.038814674 -347.91765 0 1615900 -347.91765 -347.91765 0.016957029 0.02298789 0.021972326 0.0059108721 -347.91765 0 1616000 -347.91765 -347.91765 -0.0098479865 -0.020258163 -0.020959291 0.011673495 -347.91765 0 1616072 -347.91765 -347.91765 0.0051441077 0.0068441102 0.0057353245 0.0028528883 -347.91765 0 Loop time of 53.2507 on 1 procs for 1613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.913591146 -347.917645175 -347.917645175 Force two-norm initial, final = 1.10819 1.19938e-05 Force max component initial, final = 0.975254 8.37729e-06 Final line search alpha, max atom move = 1 8.37729e-06 Iterations, force evaluations = 1613 3226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.035 | 49.035 | 49.035 | 0.0 | 92.08 Neigh | 0.85329 | 0.85329 | 0.85329 | 0.0 | 1.60 Comm | 0.76405 | 0.76405 | 0.76405 | 0.0 | 1.43 Output | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.00 Modify | 0.025128 | 0.025128 | 0.025128 | 0.0 | 0.05 Other | | 2.572 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 93 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 : 1616072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616072 -348.01486 -348.01486 -160.39322 300.67237 -98.084545 -683.76748 -348.01486 0 1616100 -348.01757 -348.01757 16.04145 15.21515 18.101864 14.807336 -348.01757 0 1616200 -348.01789 -348.01789 -1.1407838 -3.1813796 1.5285962 -1.7695682 -348.01789 0 1616300 -348.0179 -348.0179 0.91998764 -0.37833641 3.4462809 -0.30798157 -348.0179 0 1616400 -348.0179 -348.0179 -1.6028599 -0.99829726 -2.4733361 -1.3369462 -348.0179 0 1616500 -348.0179 -348.0179 -0.077793625 -0.13268389 -0.07927947 -0.021417514 -348.0179 0 1616529 -348.0179 -348.0179 0.0034297276 0.041658651 0.050439718 -0.081809187 -348.0179 0 Loop time of 15.579 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.014858187 -348.017903791 -348.017903791 Force two-norm initial, final = 0.953847 0.000130121 Force max component initial, final = 0.837168 0.000100176 Final line search alpha, max atom move = 1 0.000100176 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.782 | 13.782 | 13.782 | 0.0 | 88.47 Neigh | 0.73055 | 0.73055 | 0.73055 | 0.0 | 4.69 Comm | 0.23169 | 0.23169 | 0.23169 | 0.0 | 1.49 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.833 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 1616529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616529 -348.08989 -348.08989 -119.51604 224.8094 -78.088099 -505.26943 -348.08989 0 1616600 -348.09151 -348.09151 -9.1216284 -19.612507 -2.3062041 -5.446174 -348.09151 0 1616700 -348.09157 -348.09157 -0.32490599 -2.295504 -2.7198421 4.0406281 -348.09157 0 1616800 -348.09157 -348.09157 0.2473505 -0.87256519 0.36732634 1.2472904 -348.09157 0 1616900 -348.09157 -348.09157 -0.062846015 -0.092101774 -0.039696122 -0.056740149 -348.09157 0 1617000 -348.09157 -348.09157 -0.048382472 -0.036991979 -0.024238743 -0.083916695 -348.09157 0 1617100 -348.09157 -348.09157 -0.041520124 -0.0083225988 0.019590483 -0.13582826 -348.09157 0 1617200 -348.09157 -348.09157 -0.037580467 -0.0045498873 -0.0062788085 -0.1019127 -348.09157 0 1617300 -348.09157 -348.09157 0.00505487 0.014962506 0.0063461987 -0.0061440952 -348.09157 0 1617400 -348.09157 -348.09157 0.0012955027 0.0020403018 -0.0016722906 0.003518497 -348.09157 0 1617476 -348.09157 -348.09157 9.0261932e-07 5.7615553e-06 -3.0420755e-06 -1.1621816e-08 -348.09157 0 Loop time of 31.7045 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.089885142 -348.091569364 -348.091569364 Force two-norm initial, final = 0.707117 9.78669e-09 Force max component initial, final = 0.618509 7.05051e-09 Final line search alpha, max atom move = 1 7.05051e-09 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.926 | 28.926 | 28.926 | 0.0 | 91.24 Neigh | 0.92232 | 0.92232 | 0.92232 | 0.0 | 2.91 Comm | 0.36328 | 0.36328 | 0.36328 | 0.0 | 1.15 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.023156 | 0.023156 | 0.023156 | 0.0 | 0.07 Other | | 1.47 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1617476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617476 -348.12904 -348.12904 -60.705933 125.88914 -49.728823 -258.27811 -348.12904 0 1617500 -348.12947 -348.12947 -23.143913 -23.595942 42.75409 -88.589888 -348.12947 0 1617600 -348.12952 -348.12952 0.25278359 -0.74632481 0.64742904 0.85724654 -348.12952 0 1617700 -348.12952 -348.12952 -1.2148632 -2.013204 -1.0586489 -0.57273687 -348.12952 0 1617800 -348.12952 -348.12952 -0.10253999 -0.20358759 -0.036662097 -0.067370288 -348.12952 0 1617900 -348.12952 -348.12952 -0.0051982558 -0.0061091722 0.00037578485 -0.00986138 -348.12952 0 1618000 -348.12952 -348.12952 -2.7668911e-08 -4.6191536e-06 5.6457617e-06 -1.1096147e-06 -348.12952 0 1618100 -348.12952 -348.12952 -2.3925128e-08 5.3666613e-08 -5.0162992e-08 -7.5279004e-08 -348.12952 0 1618127 -348.12952 -348.12952 -6.6648971e-09 -4.6367441e-09 -8.9293469e-08 7.3935522e-08 -348.12952 0 Loop time of 22.0774 on 1 procs for 651 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.129042829 -348.12952379 -348.12952379 Force two-norm initial, final = 0.369856 1.45449e-10 Force max component initial, final = 0.316121 1.0929e-10 Final line search alpha, max atom move = 1 1.0929e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 91.36 Neigh | 0.58654 | 0.58654 | 0.58654 | 0.0 | 2.66 Comm | 0.33857 | 0.33857 | 0.33857 | 0.0 | 1.53 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0019181 | 0.0019181 | 0.0019181 | 0.0 | 0.01 Other | | 0.9798 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1618127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618127 -348.12647 -348.12647 4.1292455 8.8818838 -14.974373 18.480226 -348.12647 0 1618200 -348.12651 -348.12651 0.29930507 0.79570692 -0.36025205 0.46246035 -348.12651 0 1618300 -348.12652 -348.12652 -1.3106638 -1.709152 -0.4819293 -1.7409102 -348.12652 0 1618400 -348.12652 -348.12652 -0.16930934 0.025594093 0.045208214 -0.57873034 -348.12652 0 1618500 -348.12652 -348.12652 0.0030676486 -0.020073971 -0.018238469 0.047515386 -348.12652 0 1618558 -348.12652 -348.12652 0.002128034 0.0020289088 0.0019985005 0.0023566928 -348.12652 0 Loop time of 14.9778 on 1 procs for 431 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 = -348.126470581 -348.126515681 -348.126515681 Force two-norm initial, final = 0.0434367 5.76281e-06 Force max component initial, final = 0.0226175 2.88429e-06 Final line search alpha, max atom move = 1 2.88429e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.858 | 13.858 | 13.858 | 0.0 | 92.52 Neigh | 0.11722 | 0.11722 | 0.11722 | 0.0 | 0.78 Comm | 0.282 | 0.282 | 0.282 | 0.0 | 1.88 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.041957 | 0.041957 | 0.041957 | 0.0 | 0.28 Other | | 0.6788 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1618558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618558 -348.08202 -348.08202 71.510519 -111.32621 21.14618 304.71159 -348.08202 0 1618600 -348.08263 -348.08263 -1.4681951 -2.5498684 -2.0326916 0.17797475 -348.08263 0 1618700 -348.08265 -348.08265 -2.9266143 -4.7157259 0.50018615 -4.5643031 -348.08265 0 1618800 -348.08265 -348.08265 3.0788634 4.6150381 1.3867169 3.2348351 -348.08265 0 1618900 -348.08265 -348.08265 0.22913187 -0.097797689 0.21753548 0.56765782 -348.08265 0 1619000 -348.08265 -348.08265 0.06241715 0.24462132 0.022716266 -0.080086133 -348.08265 0 1619070 -348.08265 -348.08265 0.00067279741 0.023689367 -0.012012694 -0.0096582811 -348.08265 0 Loop time of 18.1636 on 1 procs for 512 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 = -348.082024431 -348.082653768 -348.082653768 Force two-norm initial, final = 0.41378 3.49528e-05 Force max component initial, final = 0.372931 2.89981e-05 Final line search alpha, max atom move = 1 2.89981e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 90.64 Neigh | 0.38458 | 0.38458 | 0.38458 | 0.0 | 2.12 Comm | 0.40487 | 0.40487 | 0.40487 | 0.0 | 2.23 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.01 Other | | 0.9087 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1619070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619070 -348.00133 -348.00133 134.48456 -217.23861 54.473466 566.21882 -348.00133 0 1619100 -348.00318 -348.00318 -23.398364 -79.991202 36.048164 -26.252052 -348.00318 0 1619200 -348.00332 -348.00332 -3.8051525 -0.66443824 -4.1169349 -6.6340844 -348.00332 0 1619300 -348.00332 -348.00332 -1.1642845 -1.2048485 -1.5019065 -0.78609865 -348.00332 0 1619400 -348.00332 -348.00332 -0.43121185 -0.72838906 -0.50022967 -0.065016831 -348.00332 0 1619500 -348.00332 -348.00332 -0.33027611 -0.041518107 -0.75694154 -0.19236867 -348.00332 0 1619600 -348.00332 -348.00332 0.012307291 -0.28095987 0.048212954 0.26966878 -348.00332 0 1619700 -348.00332 -348.00332 -0.0040601905 -0.0064036858 -0.0057806563 3.770644e-06 -348.00332 0 1619800 -348.00332 -348.00332 0.0023909814 0.0026422318 -0.00094766566 0.005478378 -348.00332 0 1619900 -348.00332 -348.00332 -0.00019170231 0.00032314897 0.0021257305 -0.0030239864 -348.00332 0 1620000 -348.00332 -348.00332 7.3745963e-05 6.4140418e-05 1.453756e-05 0.00014255991 -348.00332 0 1620100 -348.00332 -348.00332 -6.1670317e-06 -5.8747069e-06 -7.3264426e-06 -5.2999456e-06 -348.00332 0 1620200 -348.00332 -348.00332 -1.6109274e-08 -5.1129989e-07 3.61487e-07 1.0148507e-07 -348.00332 0 1620219 -348.00332 -348.00332 1.231586e-07 4.6498661e-08 1.9525885e-07 1.277183e-07 -348.00332 0 Loop time of 40.4678 on 1 procs for 1149 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 = -348.001326562 -348.003321473 -348.003321473 Force two-norm initial, final = 0.772461 3.16967e-10 Force max component initial, final = 0.693038 2.39008e-10 Final line search alpha, max atom move = 1 2.39008e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.468 | 37.468 | 37.468 | 0.0 | 92.59 Neigh | 0.85293 | 0.85293 | 0.85293 | 0.0 | 2.11 Comm | 0.53468 | 0.53468 | 0.53468 | 0.0 | 1.32 Output | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.00 Modify | 0.0036273 | 0.0036273 | 0.0036273 | 0.0 | 0.01 Other | | 1.608 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1620219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620219 -347.89424 -347.89424 178.79881 -302.64771 79.512946 759.53119 -347.89424 0 1620300 -347.8977 -347.8977 14.296588 -9.4308503 20.753833 31.566781 -347.8977 0 1620400 -347.89774 -347.89774 1.44074 1.8903052 1.4864462 0.94546851 -347.89774 0 1620500 -347.89774 -347.89774 -0.51581097 -1.2101081 -1.1155018 0.77817695 -347.89774 0 1620600 -347.89774 -347.89774 0.15842917 0.19925307 0.19224336 0.083791088 -347.89774 0 1620700 -347.89774 -347.89774 0.42622255 0.32191081 0.52935335 0.42740348 -347.89774 0 1620800 -347.89774 -347.89774 0.046476074 -0.10444566 -0.059231832 0.30310572 -347.89774 0 1620900 -347.89774 -347.89774 -0.048168286 -0.066403526 -0.063896152 -0.014205181 -347.89774 0 1621000 -347.89774 -347.89774 0.051373303 0.171539 0.07826265 -0.09568174 -347.89774 0 1621100 -347.89774 -347.89774 0.0016521994 0.0030745546 0.00086768123 0.0010143625 -347.89774 0 1621200 -347.89774 -347.89774 -1.6165776e-06 3.3518431e-06 -6.3291454e-06 -1.8724304e-06 -347.89774 0 1621300 -347.89774 -347.89774 -1.7015268e-07 -2.5459454e-07 -6.1701569e-08 -1.9416194e-07 -347.89774 0 1621384 -347.89774 -347.89774 9.0201098e-09 1.6415037e-08 6.4902683e-09 4.1550239e-09 -347.89774 0 Loop time of 41.1793 on 1 procs for 1165 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 = -347.89423647 -347.897743322 -347.897743322 Force two-norm initial, final = 1.04169 2.22964e-11 Force max component initial, final = 0.929779 2.01032e-11 Final line search alpha, max atom move = 1 2.01032e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.382 | 37.382 | 37.382 | 0.0 | 90.78 Neigh | 0.94075 | 0.94075 | 0.94075 | 0.0 | 2.28 Comm | 0.82695 | 0.82695 | 0.82695 | 0.0 | 2.01 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0036047 | 0.0036047 | 0.0036047 | 0.0 | 0.01 Other | | 2.026 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1621384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621384 -347.77208 -347.77208 206.61552 -360.41291 95.340219 884.91925 -347.77208 0 1621400 -347.77598 -347.77598 17.881932 -8.4905595 37.529087 24.607268 -347.77598 0 1621500 -347.77669 -347.77669 -0.53067726 9.4972417 4.0730274 -15.162301 -347.77669 0 1621600 -347.77669 -347.77669 -0.63989072 -0.99286009 -0.95940106 0.032588988 -347.77669 0 1621700 -347.77669 -347.77669 -0.037473131 -0.043552943 0.037373131 -0.10623958 -347.77669 0 1621800 -347.77669 -347.77669 -0.12995071 -0.070657566 -0.25931926 -0.059875287 -347.77669 0 1621900 -347.77669 -347.77669 0.093892347 0.094562205 0.064705935 0.1224089 -347.77669 0 1622000 -347.77669 -347.77669 0.053336679 0.0096252101 0.0029546065 0.14743022 -347.77669 0 1622100 -347.77669 -347.77669 0.031392212 0.034036698 0.038784833 0.021355105 -347.77669 0 1622200 -347.77669 -347.77669 0.0079692478 0.010884135 0.014928225 -0.0019046174 -347.77669 0 1622261 -347.77669 -347.77669 0.0027710325 0.0053669832 -0.012225465 0.015171579 -347.77669 0 Loop time of 31.0217 on 1 procs for 877 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 = -347.77207702 -347.776694536 -347.776694536 Force two-norm initial, final = 1.21688 2.51893e-05 Force max component initial, final = 1.08348 1.85731e-05 Final line search alpha, max atom move = 1 1.85731e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.428 | 28.428 | 28.428 | 0.0 | 91.64 Neigh | 0.62051 | 0.62051 | 0.62051 | 0.0 | 2.00 Comm | 0.70832 | 0.70832 | 0.70832 | 0.0 | 2.28 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.018599 | 0.018599 | 0.018599 | 0.0 | 0.06 Other | | 1.246 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622261 -347.64555 -347.64555 218.90056 -381.74338 101.98865 936.45641 -347.64555 0 1622300 -347.65032 -347.65032 -38.689714 2.8417633 -8.5512325 -110.35967 -347.65032 0 1622400 -347.65057 -347.65057 1.7164616 0.79932233 -4.3605267 8.710589 -347.65057 0 1622500 -347.65057 -347.65057 -0.47862386 -1.1983419 0.7801734 -1.0177031 -347.65057 0 1622600 -347.65057 -347.65057 -0.33590077 -0.84998263 1.4667417 -1.6244614 -347.65057 0 1622700 -347.65058 -347.65058 0.26305847 0.65964335 0.57887406 -0.449342 -347.65058 0 1622800 -347.65058 -347.65058 -0.028727367 -0.15592121 -0.0036179262 0.073357037 -347.65058 0 1622900 -347.65058 -347.65058 -0.042977304 -0.073829157 -0.13372434 0.078621587 -347.65058 0 1623000 -347.65058 -347.65058 0.15967849 0.24497548 0.20666158 0.027398421 -347.65058 0 1623100 -347.65058 -347.65058 -0.065604048 -0.081231972 -0.093092122 -0.022488051 -347.65058 0 1623126 -347.65058 -347.65058 0.027632193 0.055208191 0.051524533 -0.023836147 -347.65058 0 Loop time of 30.8508 on 1 procs for 865 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 = -347.645552474 -347.650575132 -347.650575132 Force two-norm initial, final = 1.28749 9.84933e-05 Force max component initial, final = 1.14685 6.7646e-05 Final line search alpha, max atom move = 1 6.7646e-05 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 91.45 Neigh | 0.89303 | 0.89303 | 0.89303 | 0.0 | 2.89 Comm | 0.42392 | 0.42392 | 0.42392 | 0.0 | 1.37 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.01 Other | | 1.318 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1623126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623126 -347.5235 -347.5235 213.65774 -377.62332 99.747282 918.84924 -347.5235 0 1623200 -347.52816 -347.52816 36.63682 4.075062 50.429298 55.4061 -347.52816 0 1623300 -347.52823 -347.52823 -0.130085 0.97714804 -0.51546697 -0.85193606 -347.52823 0 1623400 -347.52823 -347.52823 0.97047617 2.1535799 3.5267073 -2.7688587 -347.52823 0 1623500 -347.52823 -347.52823 -0.26727469 -0.10556043 -0.34271878 -0.35354485 -347.52823 0 1623600 -347.52823 -347.52823 -0.010028943 0.0022953441 0.19528264 -0.22766481 -347.52823 0 1623700 -347.52823 -347.52823 -0.20833857 -0.25558786 -0.24898894 -0.12043891 -347.52823 0 1623800 -347.52823 -347.52823 -0.01404754 0.020638267 0.033855431 -0.096636319 -347.52823 0 1623900 -347.52823 -347.52823 -0.082198761 -0.04338227 -0.041831922 -0.16138209 -347.52823 0 1624000 -347.52823 -347.52823 -0.037341021 -0.060898265 -0.06167538 0.010550583 -347.52823 0 1624100 -347.52823 -347.52823 0.0041084786 0.0024925535 0.0033886147 0.0064442677 -347.52823 0 1624200 -347.52823 -347.52823 0.00039318128 5.0327027e-05 -0.00066635551 0.0017955723 -347.52823 0 1624221 -347.52823 -347.52823 0.0032079532 -0.00054644065 0.0036378853 0.0065324151 -347.52823 0 Loop time of 38.0695 on 1 procs for 1095 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 = -347.523496722 -347.528229259 -347.528229259 Force two-norm initial, final = 1.26423 9.36066e-06 Force max component initial, final = 1.12556 8.00099e-06 Final line search alpha, max atom move = 1 8.00099e-06 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.83 | 34.83 | 34.83 | 0.0 | 91.49 Neigh | 0.79149 | 0.79149 | 0.79149 | 0.0 | 2.08 Comm | 0.50062 | 0.50062 | 0.50062 | 0.0 | 1.32 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.023021 | 0.023021 | 0.023021 | 0.0 | 0.06 Other | | 1.924 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1624221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624221 -347.41265 -347.41265 195.07489 -349.96539 90.907994 844.28208 -347.41265 0 1624300 -347.41656 -347.41656 -55.501424 -14.881639 -78.552141 -73.070492 -347.41656 0 1624400 -347.41659 -347.41659 1.6437105 1.7451944 0.93095668 2.2549803 -347.41659 0 1624500 -347.41659 -347.41659 -0.57233697 -0.52657922 -0.5198906 -0.67054108 -347.41659 0 1624600 -347.41659 -347.41659 0.20287434 0.41479043 0.95305477 -0.75922216 -347.41659 0 1624700 -347.41659 -347.41659 -0.16046249 -0.27849806 0.073856289 -0.2767457 -347.41659 0 1624800 -347.41659 -347.41659 0.31251691 0.58371538 0.23517065 0.11866469 -347.41659 0 1624900 -347.41659 -347.41659 -0.14586903 -0.23044757 -0.026868511 -0.18029099 -347.41659 0 1625000 -347.41659 -347.41659 0.089123347 0.00049611418 0.14364712 0.12322681 -347.41659 0 1625100 -347.41659 -347.41659 -0.043754246 -0.012990587 -0.0073256852 -0.11094647 -347.41659 0 1625200 -347.41659 -347.41659 -0.052067581 -0.016988249 -0.028113229 -0.11110126 -347.41659 0 1625300 -347.41659 -347.41659 -0.07139885 -0.020067422 -0.27460164 0.080472511 -347.41659 0 1625400 -347.41659 -347.41659 0.0052776674 0.0039524249 0.0038288029 0.0080517745 -347.41659 0 1625500 -347.41659 -347.41659 -0.00067741805 -0.00065302665 -0.00076821502 -0.00061101248 -347.41659 0 1625600 -347.41659 -347.41659 0.0028539185 0.0034617233 0.0039865355 0.0011134966 -347.41659 0 1625700 -347.41659 -347.41659 2.0101092e-05 1.9653777e-05 1.9102776e-05 2.1546723e-05 -347.41659 0 1625800 -347.41659 -347.41659 7.7357577e-09 7.4810525e-09 1.3461249e-08 2.2649719e-09 -347.41659 0 1625895 -347.41659 -347.41659 -1.8515531e-09 1.1635696e-09 -7.4431889e-09 7.2496022e-10 -347.41659 0 Loop time of 58.0314 on 1 procs for 1674 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 = -347.41264629 -347.416589999 -347.416589999 Force two-norm initial, final = 1.16272 1.05464e-11 Force max component initial, final = 1.03448 9.12118e-12 Final line search alpha, max atom move = 1 9.12118e-12 Iterations, force evaluations = 1674 3348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.951 | 53.951 | 53.951 | 0.0 | 92.97 Neigh | 0.93097 | 0.93097 | 0.93097 | 0.0 | 1.60 Comm | 0.76854 | 0.76854 | 0.76854 | 0.0 | 1.32 Output | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.00 Modify | 0.003916 | 0.003916 | 0.003916 | 0.0 | 0.01 Other | | 2.376 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 1625895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625895 -347.31787 -347.31787 169.63584 -300.91645 78.939221 730.88474 -347.31787 0 1625900 -347.31982 -347.31982 -83.49823 -4.841389 -189.9729 -55.680397 -347.31982 0 1626000 -347.32076 -347.32076 -0.56456894 3.0163429 -4.9525822 0.24253252 -347.32076 0 1626100 -347.32078 -347.32078 -0.2202732 1.5057769 0.72267573 -2.8892723 -347.32078 0 1626200 -347.32078 -347.32078 -0.40617401 0.30456019 -0.40391706 -1.1191652 -347.32078 0 1626300 -347.32078 -347.32078 0.016736849 0.74497774 -0.077000723 -0.61776647 -347.32078 0 1626400 -347.32078 -347.32078 0.13277514 -0.20885513 0.30504223 0.3021383 -347.32078 0 1626500 -347.32078 -347.32078 -0.067873595 -0.10997721 -0.049548914 -0.044094657 -347.32078 0 1626600 -347.32078 -347.32078 -0.022177869 -0.024400614 -0.027186275 -0.014946718 -347.32078 0 1626700 -347.32078 -347.32078 0.010448625 0.0060859255 0.013709847 0.011550102 -347.32078 0 1626800 -347.32078 -347.32078 0.0047964168 0.0043188514 0.0041575112 0.0059128877 -347.32078 0 1626900 -347.32078 -347.32078 0.0027902348 0.0036499691 0.0025360635 0.0021846717 -347.32078 0 1626901 -347.32078 -347.32078 -0.0027558111 -0.0028496309 -0.0031651292 -0.0022526734 -347.32078 0 Loop time of 33.4317 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.317868774 -347.320784733 -347.320784733 Force two-norm initial, final = 1.00535 8.33489e-06 Force max component initial, final = 0.895743 3.87954e-06 Final line search alpha, max atom move = 1 3.87954e-06 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.48 | 30.48 | 30.48 | 0.0 | 91.17 Neigh | 0.80208 | 0.80208 | 0.80208 | 0.0 | 2.40 Comm | 0.6716 | 0.6716 | 0.6716 | 0.0 | 2.01 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.01 Other | | 1.475 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1626901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626901 -347.24249 -347.24249 135.89971 -240.35368 63.073006 584.97979 -347.24249 0 1627000 -347.24435 -347.24435 -0.19671409 -1.1826319 -0.82376629 1.4162559 -347.24435 0 1627100 -347.24435 -347.24435 0.16213499 -2.4036021 -0.21169494 3.101702 -347.24435 0 1627200 -347.24435 -347.24435 0.10458316 0.14921038 0.13974646 0.024792624 -347.24435 0 1627300 -347.24435 -347.24435 -0.16825419 -0.22781079 -0.13917089 -0.13778087 -347.24435 0 1627400 -347.24435 -347.24435 0.28157313 0.25150414 0.091924265 0.50129098 -347.24435 0 1627500 -347.24435 -347.24435 -0.048199621 -0.16244792 -0.052496154 0.070345208 -347.24435 0 1627600 -347.24435 -347.24435 -0.017040212 -0.0044618777 0.0015801307 -0.048238889 -347.24435 0 1627700 -347.24435 -347.24435 -2.1398155e-05 -0.00039415184 0.00029754461 3.2412763e-05 -347.24435 0 1627800 -347.24435 -347.24435 -5.7069349e-08 -1.8104168e-07 2.1414366e-08 -1.1580734e-08 -347.24435 0 1627895 -347.24435 -347.24435 -6.2406291e-10 -5.7710129e-09 7.7067589e-10 3.1281483e-09 -347.24435 0 Loop time of 32.6976 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.24249329 -347.244354863 -347.244354863 Force two-norm initial, final = 0.804338 9.90991e-12 Force max component initial, final = 0.717076 7.07625e-12 Final line search alpha, max atom move = 1 7.07625e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.136 | 30.136 | 30.136 | 0.0 | 92.17 Neigh | 0.60652 | 0.60652 | 0.60652 | 0.0 | 1.85 Comm | 0.42814 | 0.42814 | 0.42814 | 0.0 | 1.31 Output | 0.020817 | 0.020817 | 0.020817 | 0.0 | 0.06 Modify | 0.02255 | 0.02255 | 0.02255 | 0.0 | 0.07 Other | | 1.484 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1627895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627895 -347.18873 -347.18873 97.300644 -171.18005 44.327563 418.75442 -347.18873 0 1627900 -347.18937 -347.18937 -29.08344 25.60557 -58.838743 -54.017146 -347.18937 0 1628000 -347.18969 -347.18969 13.933496 14.763293 11.284621 15.752576 -347.18969 0 1628100 -347.18969 -347.18969 -0.1082991 0.79003186 0.5414078 -1.656337 -347.18969 0 1628200 -347.18969 -347.18969 0.62987245 1.6091031 -0.52297378 0.80348809 -347.18969 0 1628300 -347.18969 -347.18969 -0.059873317 -0.080152493 0.018429058 -0.11789652 -347.18969 0 1628400 -347.18969 -347.18969 -0.053132978 -0.075415313 -0.086355798 0.0023721773 -347.18969 0 1628500 -347.18969 -347.18969 -0.034776974 -0.056332382 -0.053163217 0.0051646753 -347.18969 0 1628600 -347.18969 -347.18969 -1.7168715e-05 0.00020311855 0.00024277493 -0.00049739962 -347.18969 0 1628700 -347.18969 -347.18969 -2.3683266e-07 -1.7133018e-07 -2.9671877e-07 -2.4244903e-07 -347.18969 0 1628800 -347.18969 -347.18969 1.7194675e-10 3.3849082e-09 -4.4779768e-10 -2.4212703e-09 -347.18969 0 Loop time of 29.9257 on 1 procs for 905 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.188733032 -347.189691669 -347.189691669 Force two-norm initial, final = 0.575354 6.6429e-12 Force max component initial, final = 0.513401 4.15083e-12 Final line search alpha, max atom move = 1 4.15083e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.726 | 27.726 | 27.726 | 0.0 | 92.65 Neigh | 0.62892 | 0.62892 | 0.62892 | 0.0 | 2.10 Comm | 0.52603 | 0.52603 | 0.52603 | 0.0 | 1.76 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0023875 | 0.0023875 | 0.0023875 | 0.0 | 0.01 Other | | 1.042 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1628800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628800 -347.15792 -347.15792 56.060868 -98.123547 25.587175 240.71898 -347.15792 0 1628900 -347.15825 -347.15825 -1.2860542 -1.1748404 -1.108182 -1.5751402 -347.15825 0 1629000 -347.15825 -347.15825 -1.453399 -1.0030583 -0.64646625 -2.7106724 -347.15825 0 1629100 -347.15825 -347.15825 0.077145529 0.6319081 -0.014843531 -0.38562798 -347.15825 0 1629200 -347.15825 -347.15825 -0.041259287 -0.068117061 0.025539085 -0.081199884 -347.15825 0 1629300 -347.15825 -347.15825 0.095261291 0.099925699 0.11194985 0.073908324 -347.15825 0 1629301 -347.15825 -347.15825 -0.0092112754 -0.015867104 0.016625121 -0.028391844 -347.15825 0 Loop time of 16.5332 on 1 procs for 501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.157921022 -347.158248036 -347.158248036 Force two-norm initial, final = 0.330911 5.69687e-05 Force max component initial, final = 0.295163 3.48125e-05 Final line search alpha, max atom move = 1 3.48125e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 92.13 Neigh | 0.24803 | 0.24803 | 0.24803 | 0.0 | 1.50 Comm | 0.29932 | 0.29932 | 0.29932 | 0.0 | 1.81 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.04193 | 0.04193 | 0.04193 | 0.0 | 0.25 Other | | 0.7116 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1629301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629301 -347.15073 -347.15073 12.96009 -24.151625 5.8740658 57.157829 -347.15073 0 1629400 -347.15076 -347.15076 0.91990012 -0.017380759 1.739993 1.0370881 -347.15076 0 1629500 -347.15076 -347.15076 -0.69329346 -1.5770256 -0.63326953 0.13041476 -347.15076 0 1629600 -347.15076 -347.15076 0.39954395 0.22991029 0.11869825 0.85002331 -347.15076 0 1629700 -347.15076 -347.15076 0.04918423 0.090189854 -0.0064283383 0.063791173 -347.15076 0 1629800 -347.15076 -347.15076 -0.05465182 -0.004757643 -0.040228319 -0.1189695 -347.15076 0 1629900 -347.15076 -347.15076 0.030375446 -0.018862588 0.01225115 0.097737775 -347.15076 0 1630000 -347.15076 -347.15076 0.00052637683 0.0016256613 0.0013314311 -0.001377962 -347.15076 0 1630049 -347.15076 -347.15076 6.5582525e-06 -0.00025088426 0.00029199304 -2.1434026e-05 -347.15076 0 Loop time of 24.418 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.150732097 -347.150764329 -347.150764329 Force two-norm initial, final = 0.0807625 5.6281e-07 Force max component initial, final = 0.0700903 3.58063e-07 Final line search alpha, max atom move = 1 3.58063e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.876 | 22.876 | 22.876 | 0.0 | 93.69 Neigh | 0.11907 | 0.11907 | 0.11907 | 0.0 | 0.49 Comm | 0.42219 | 0.42219 | 0.42219 | 0.0 | 1.73 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.022502 | 0.022502 | 0.022502 | 0.0 | 0.09 Other | | 0.9778 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1630049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630049 -347.16732 -347.16732 -27.936683 52.548179 -12.313298 -124.04493 -347.16732 0 1630100 -347.16741 -347.16741 -5.0270349 -4.2335656 -5.7624952 -5.0850439 -347.16741 0 1630200 -347.16742 -347.16742 -0.68352852 -1.2962472 -0.17436437 -0.57997395 -347.16742 0 1630300 -347.16742 -347.16742 0.35184468 0.44198827 1.1023549 -0.48880913 -347.16742 0 1630400 -347.16742 -347.16742 0.099074743 0.080756246 0.077738549 0.13872943 -347.16742 0 1630500 -347.16742 -347.16742 0.10483449 0.20405293 0.17998525 -0.069534724 -347.16742 0 1630600 -347.16742 -347.16742 0.14162213 0.23689326 0.24651868 -0.058545555 -347.16742 0 1630700 -347.16742 -347.16742 0.12854938 0.20279915 0.19004393 -0.007194936 -347.16742 0 1630800 -347.16742 -347.16742 0.01456376 -0.0066680256 -0.0056903518 0.056049659 -347.16742 0 1630857 -347.16742 -347.16742 -0.019198658 -0.014103424 -0.002450107 -0.041042443 -347.16742 0 Loop time of 26.3185 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.167317808 -347.167417051 -347.167417051 Force two-norm initial, final = 0.172002 5.47374e-05 Force max component initial, final = 0.152114 5.03301e-05 Final line search alpha, max atom move = 1 5.03301e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.627 | 24.627 | 24.627 | 0.0 | 93.57 Neigh | 0.099608 | 0.099608 | 0.099608 | 0.0 | 0.38 Comm | 0.40589 | 0.40589 | 0.40589 | 0.0 | 1.54 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.183 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1630857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630857 -347.20729 -347.20729 -70.546722 122.83933 -31.627665 -302.85183 -347.20729 0 1630900 -347.20779 -347.20779 4.630161 1.2260531 0.010226491 12.654204 -347.20779 0 1631000 -347.20781 -347.20781 -0.71775235 -1.3280375 1.3845829 -2.2098025 -347.20781 0 1631100 -347.20781 -347.20781 -0.18097216 1.1851414 -0.37546961 -1.3525882 -347.20781 0 1631200 -347.20781 -347.20781 -0.8196193 -1.1021445 -0.61388433 -0.74282908 -347.20781 0 1631300 -347.20781 -347.20781 -0.042329428 0.083689537 0.026586393 -0.23726421 -347.20781 0 1631400 -347.20781 -347.20781 0.05968426 0.19842269 0.08808829 -0.1074582 -347.20781 0 1631500 -347.20781 -347.20781 -0.052225134 -0.067736417 -0.076255411 -0.012683574 -347.20781 0 1631600 -347.20781 -347.20781 -0.021079871 -0.05469646 0.039243158 -0.047786311 -347.20781 0 1631700 -347.20781 -347.20781 -0.00046908327 -0.0059694233 0.0039991917 0.00056298172 -347.20781 0 1631800 -347.20781 -347.20781 -0.0032090045 -0.0053396482 -0.0023818182 -0.0019055472 -347.20781 0 1631834 -347.20781 -347.20781 4.4467416e-05 -0.00099309302 0.0027144863 -0.0015879911 -347.20781 0 Loop time of 32.1156 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.207294918 -347.207814503 -347.207814503 Force two-norm initial, final = 0.415619 4.16953e-06 Force max component initial, final = 0.371367 3.3284e-06 Final line search alpha, max atom move = 1 3.3284e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.816 | 29.816 | 29.816 | 0.0 | 92.84 Neigh | 0.34686 | 0.34686 | 0.34686 | 0.0 | 1.08 Comm | 0.48143 | 0.48143 | 0.48143 | 0.0 | 1.50 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.023042 | 0.023042 | 0.023042 | 0.0 | 0.07 Other | | 1.447 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 1631834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631834 -347.26972 -347.26972 -107.22982 192.01611 -47.831613 -465.87395 -347.26972 0 1631900 -347.27093 -347.27093 18.530979 22.08049 33.923605 -0.41115721 -347.27093 0 1632000 -347.27095 -347.27095 0.44328364 0.33325365 0.41830569 0.57829158 -347.27095 0 1632100 -347.27095 -347.27095 0.19040072 0.76654633 -0.27165672 0.076312544 -347.27095 0 1632200 -347.27095 -347.27095 -0.090084803 -0.23050675 -0.059093931 0.019346268 -347.27095 0 1632300 -347.27095 -347.27095 -0.21992435 -0.30920176 -0.0022914006 -0.34827988 -347.27095 0 1632400 -347.27095 -347.27095 -0.0013089141 0.0018372323 0.074475643 -0.080239618 -347.27095 0 1632446 -347.27095 -347.27095 -0.062746312 0.0032213031 -0.071081105 -0.12037913 -347.27095 0 Loop time of 20.4934 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.269717966 -347.270954229 -347.270954229 Force two-norm initial, final = 0.640539 0.00017252 Force max component initial, final = 0.571218 0.000147607 Final line search alpha, max atom move = 1 0.000147607 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.601 | 18.601 | 18.601 | 0.0 | 90.77 Neigh | 0.50332 | 0.50332 | 0.50332 | 0.0 | 2.46 Comm | 0.37406 | 0.37406 | 0.37406 | 0.0 | 1.83 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.001672 | 0.001672 | 0.001672 | 0.0 | 0.01 Other | | 1.013 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 1632446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632446 -347.3529 -347.3529 -142.37582 252.37579 -65.366369 -614.13687 -347.3529 0 1632500 -347.35501 -347.35501 -1.3164862 -0.72531993 -9.3933492 6.1692107 -347.35501 0 1632600 -347.35507 -347.35507 2.3121348 0.73711703 1.4679257 4.7313617 -347.35507 0 1632700 -347.35507 -347.35507 -0.37016072 -0.75898959 -0.65228405 0.30079148 -347.35507 0 1632800 -347.35507 -347.35507 -0.061503709 -0.37672204 -0.040919286 0.2331302 -347.35507 0 1632900 -347.35507 -347.35507 0.12635503 0.073396811 0.030009718 0.27565858 -347.35507 0 1633000 -347.35507 -347.35507 -0.25159692 -0.32309941 -0.22090925 -0.21078209 -347.35507 0 1633100 -347.35507 -347.35507 -0.038102012 -0.038939597 -0.052374975 -0.022991465 -347.35507 0 1633200 -347.35507 -347.35507 0.025478097 0.0262678 0.030478669 0.019687822 -347.35507 0 1633300 -347.35507 -347.35507 -0.0044819344 -0.0072485691 -0.0099655095 0.0037682754 -347.35507 0 1633400 -347.35507 -347.35507 0.0027843074 0.0053642981 0.0016528491 0.001335775 -347.35507 0 1633455 -347.35507 -347.35507 -0.0049013243 -0.0037474227 -0.0052356475 -0.0057209028 -347.35507 0 Loop time of 33.7057 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.352898694 -347.355069318 -347.355069318 Force two-norm initial, final = 0.844207 1.1102e-05 Force max component initial, final = 0.752901 7.01403e-06 Final line search alpha, max atom move = 1 7.01403e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.909 | 30.909 | 30.909 | 0.0 | 91.70 Neigh | 0.78845 | 0.78845 | 0.78845 | 0.0 | 2.34 Comm | 0.46455 | 0.46455 | 0.46455 | 0.0 | 1.38 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0024276 | 0.0024276 | 0.0024276 | 0.0 | 0.01 Other | | 1.541 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633455 -347.45418 -347.45418 -170.27038 302.81727 -77.656486 -735.97192 -347.45418 0 1633500 -347.45724 -347.45724 29.884576 62.00588 -21.990142 49.63799 -347.45724 0 1633600 -347.45736 -347.45736 4.2820822 14.289351 -0.98467641 -0.45842802 -347.45736 0 1633700 -347.45736 -347.45736 0.40580833 -0.14955444 0.82313474 0.54384468 -347.45736 0 1633800 -347.45736 -347.45736 -0.062436465 -0.036675855 0.13994958 -0.29058312 -347.45736 0 1633900 -347.45736 -347.45736 0.14366749 1.0453531 -0.73402082 0.11967021 -347.45736 0 1634000 -347.45736 -347.45736 0.60643445 0.79010403 -0.07761758 1.1068169 -347.45736 0 1634100 -347.45736 -347.45736 -0.13362109 -0.26557302 -0.0858034 -0.049486854 -347.45736 0 1634200 -347.45736 -347.45736 -0.16035463 0.034149849 -0.38212695 -0.1330868 -347.45736 0 1634300 -347.45736 -347.45736 0.049522445 0.077571043 0.024118382 0.04687791 -347.45736 0 1634400 -347.45736 -347.45736 -0.016195884 -0.0044697035 0.0021683618 -0.046286311 -347.45736 0 1634500 -347.45736 -347.45736 -0.048429409 -0.015213846 -0.015804853 -0.11426953 -347.45736 0 1634600 -347.45736 -347.45736 0.0037847509 0.0039663243 0.0034421609 0.0039457674 -347.45736 0 1634700 -347.45736 -347.45736 0.0019927278 0.0036974031 0.0036025942 -0.001321814 -347.45736 0 1634800 -347.45736 -347.45736 -0.00011561574 3.0305185e-05 -1.8906768e-05 -0.00035824564 -347.45736 0 1634900 -347.45736 -347.45736 -2.4808752e-08 -6.3217393e-08 -2.0173346e-08 8.9644826e-09 -347.45736 0 1635000 -347.45736 -347.45736 2.7028901e-09 -4.330572e-10 -1.3101502e-09 9.8518778e-09 -347.45736 0 1635026 -347.45736 -347.45736 -3.8481221e-09 -2.013543e-08 -5.9036619e-09 1.4494726e-08 -347.45736 0 Loop time of 51.7201 on 1 procs for 1571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.454179708 -347.457359905 -347.457359905 Force two-norm initial, final = 1.01195 3.23711e-11 Force max component initial, final = 0.902099 2.46707e-11 Final line search alpha, max atom move = 1 2.46707e-11 Iterations, force evaluations = 1571 3142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.839 | 47.839 | 47.839 | 0.0 | 92.50 Neigh | 0.87923 | 0.87923 | 0.87923 | 0.0 | 1.70 Comm | 0.75437 | 0.75437 | 0.75437 | 0.0 | 1.46 Output | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.00 Modify | 0.02395 | 0.02395 | 0.02395 | 0.0 | 0.05 Other | | 2.223 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1635026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635026 -347.56965 -347.56965 -191.82561 337.65253 -88.693375 -824.43598 -347.56965 0 1635100 -347.57362 -347.57362 -14.198961 14.448768 -49.287294 -7.7583573 -347.57362 0 1635200 -347.57373 -347.57373 -4.4365247 -5.6553926 -6.7684634 -0.88571802 -347.57373 0 1635300 -347.57374 -347.57374 -0.63811789 -1.0378206 -0.38563785 -0.49089526 -347.57374 0 1635400 -347.57374 -347.57374 0.08837203 0.098649395 0.24809459 -0.081627899 -347.57374 0 1635500 -347.57374 -347.57374 -0.190246 -0.051636231 -0.3041079 -0.21499387 -347.57374 0 1635600 -347.57374 -347.57374 -0.15357892 -0.21913532 -0.10365681 -0.13794464 -347.57374 0 1635700 -347.57374 -347.57374 0.053426945 0.1749968 0.17070714 -0.1854231 -347.57374 0 1635800 -347.57374 -347.57374 0.10656075 0.21482023 -0.01247198 0.117334 -347.57374 0 1635900 -347.57374 -347.57374 -0.011431017 0.021326711 0.021309594 -0.076929357 -347.57374 0 1636000 -347.57374 -347.57374 -0.03651529 -0.047893709 -0.064109101 0.0024569388 -347.57374 0 1636091 -347.57374 -347.57374 0.0052528139 0.0087253324 0.00035708606 0.0066760231 -347.57374 0 Loop time of 35.3188 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.569652317 -347.57373706 -347.57373706 Force two-norm initial, final = 1.13338 2.05541e-05 Force max component initial, final = 1.01031 1.06877e-05 Final line search alpha, max atom move = 1 1.06877e-05 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.338 | 32.338 | 32.338 | 0.0 | 91.56 Neigh | 0.86239 | 0.86239 | 0.86239 | 0.0 | 2.44 Comm | 0.59227 | 0.59227 | 0.59227 | 0.0 | 1.68 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.06 Other | | 1.503 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1636091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636091 -347.69376 -347.69376 -203.84012 355.01087 -94.805858 -871.72537 -347.69376 0 1636100 -347.69712 -347.69712 -173.3659 149.60774 -336.27868 -333.42675 -347.69712 0 1636200 -347.69839 -347.69839 30.578072 33.310418 53.587505 4.836292 -347.69839 0 1636300 -347.69844 -347.69844 0.94649674 -1.3610737 2.6317465 1.5688174 -347.69844 0 1636400 -347.69844 -347.69844 0.35627398 0.78604899 -0.12539411 0.40816705 -347.69844 0 1636500 -347.69844 -347.69844 0.24090194 0.076823223 0.33136761 0.31451499 -347.69844 0 1636600 -347.69844 -347.69844 -0.10616311 -0.011952238 -0.10506068 -0.20147642 -347.69844 0 1636700 -347.69844 -347.69844 -0.065656397 -0.076650512 0.020946393 -0.14126507 -347.69844 0 1636800 -347.69844 -347.69844 -0.026808915 -0.048902725 -0.01307343 -0.01845059 -347.69844 0 1636900 -347.69844 -347.69844 -0.025880115 -0.0071841545 -0.0041476163 -0.066308574 -347.69844 0 1637000 -347.69844 -347.69844 -0.023260791 -0.010676921 -0.0032753695 -0.055830084 -347.69844 0 1637100 -347.69844 -347.69844 -0.010798405 0.0036621862 -0.0039977571 -0.032059644 -347.69844 0 1637200 -347.69844 -347.69844 -0.0001987212 0.0035019129 -0.00066594429 -0.0034321322 -347.69844 0 1637248 -347.69844 -347.69844 -1.9076873e-06 1.2798869e-06 -7.3107089e-06 3.0776031e-07 -347.69844 0 Loop time of 38.2016 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.693761362 -347.698436021 -347.698436021 Force two-norm initial, final = 1.19787 4.27622e-07 Force max component initial, final = 1.06801 9.37776e-08 Final line search alpha, max atom move = 1 9.37776e-08 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.024 | 35.024 | 35.024 | 0.0 | 91.68 Neigh | 1.0493 | 1.0493 | 1.0493 | 0.0 | 2.75 Comm | 0.63365 | 0.63365 | 0.63365 | 0.0 | 1.66 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.01 Other | | 1.492 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1637248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637248 -347.81907 -347.81907 -201.74795 351.14185 -92.760718 -863.62499 -347.81907 0 1637300 -347.82339 -347.82339 -27.664043 4.1348465 -100.60257 13.475589 -347.82339 0 1637400 -347.82376 -347.82376 -20.0418 -43.462182 -10.625092 -6.0381261 -347.82376 0 1637500 -347.82377 -347.82377 1.0477653 -0.46907807 1.6202222 1.9921517 -347.82377 0 1637600 -347.82377 -347.82377 0.22582236 0.39811138 0.061842074 0.21751362 -347.82377 0 1637700 -347.82377 -347.82377 -0.54772922 -1.3183224 -0.40002175 0.075156437 -347.82377 0 1637800 -347.82377 -347.82377 0.015121043 0.025093458 0.35395724 -0.33368757 -347.82377 0 1637900 -347.82377 -347.82377 -0.11625398 -0.06968019 -0.10346548 -0.17561628 -347.82377 0 1638000 -347.82377 -347.82377 -0.061751373 -0.12757727 -0.060048321 0.00237147 -347.82377 0 1638100 -347.82377 -347.82377 -0.032537633 -0.01999277 -0.0030071485 -0.074612981 -347.82377 0 1638200 -347.82377 -347.82377 -0.02980211 -0.011207397 -0.014310835 -0.063888099 -347.82377 0 1638300 -347.82377 -347.82377 -0.017679257 -0.004900428 -0.0067998959 -0.041337448 -347.82377 0 1638341 -347.82377 -347.82377 -0.0059104266 -0.0096962814 -0.040897726 0.032862728 -347.82377 0 Loop time of 36.3938 on 1 procs for 1093 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.819069637 -347.823766582 -347.823766582 Force two-norm initial, final = 1.18685 6.59747e-05 Force max component initial, final = 1.05782 5.00878e-05 Final line search alpha, max atom move = 1 5.00878e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.881 | 32.881 | 32.881 | 0.0 | 90.35 Neigh | 1.2053 | 1.2053 | 1.2053 | 0.0 | 3.31 Comm | 0.74213 | 0.74213 | 0.74213 | 0.0 | 2.04 Output | 0.020787 | 0.020787 | 0.020787 | 0.0 | 0.06 Modify | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.06 Other | | 1.522 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1638341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638341 -347.93613 -347.93613 -187.89948 320.2456 -83.968694 -799.97533 -347.93613 0 1638400 -347.94007 -347.94007 8.7820368 9.8625534 10.266429 6.2171278 -347.94007 0 1638500 -347.9402 -347.9402 -8.4682029 -12.971595 -4.4222115 -8.0108017 -347.9402 0 1638600 -347.9402 -347.9402 -2.1182 -2.2703719 -4.6869138 0.60268557 -347.9402 0 1638700 -347.94021 -347.94021 0.069600458 0.13290336 0.034973507 0.040924504 -347.94021 0 1638800 -347.94021 -347.94021 0.099168488 -0.0075978364 0.077841121 0.22726218 -347.94021 0 1638900 -347.94021 -347.94021 0.16156595 0.20354047 0.17419233 0.10696505 -347.94021 0 1639000 -347.94021 -347.94021 -0.0074419296 -0.067463052 0.16061967 -0.11548241 -347.94021 0 1639100 -347.94021 -347.94021 0.045208286 0.11513382 -0.022128765 0.042619808 -347.94021 0 1639200 -347.94021 -347.94021 0.055760296 0.054203023 0.015827148 0.097250717 -347.94021 0 1639300 -347.94021 -347.94021 0.071627823 0.056044215 0.095990707 0.062848548 -347.94021 0 1639400 -347.94021 -347.94021 -0.0022765894 -0.0043341561 -0.0023981533 -9.7458829e-05 -347.94021 0 1639500 -347.94021 -347.94021 0.00079879964 -0.00065373213 0.00010026735 0.0029498637 -347.94021 0 1639600 -347.94021 -347.94021 3.2829897e-05 -0.00054837691 -0.0004391402 0.0010860068 -347.94021 0 1639700 -347.94021 -347.94021 -1.6973471e-06 0.00018343344 -0.00019437494 5.8494575e-06 -347.94021 0 1639746 -347.94021 -347.94021 -9.1436945e-09 9.938406e-09 3.4237691e-08 -7.1607181e-08 -347.94021 0 Loop time of 46.2093 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.936128506 -347.940205783 -347.940205783 Force two-norm initial, final = 1.09686 1.25205e-10 Force max component initial, final = 0.97962 8.77006e-11 Final line search alpha, max atom move = 1 8.77006e-11 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.651 | 42.651 | 42.651 | 0.0 | 92.30 Neigh | 0.88414 | 0.88414 | 0.88414 | 0.0 | 1.91 Comm | 0.6574 | 0.6574 | 0.6574 | 0.0 | 1.42 Output | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.00 Modify | 0.0033758 | 0.0033758 | 0.0033758 | 0.0 | 0.01 Other | | 2.013 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 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 : 1639746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639746 -348.03419 -348.03419 -155.40287 260.63457 -66.855923 -659.98724 -348.03419 0 1639800 -348.03693 -348.03693 -19.327299 -8.0512581 -36.268055 -13.662583 -348.03693 0 1639900 -348.03702 -348.03702 -8.9271483 -11.890808 -6.7540863 -8.1365507 -348.03702 0 1640000 -348.03703 -348.03703 1.0573635 2.8378164 -0.30882958 0.64310379 -348.03703 0 1640100 -348.03703 -348.03703 -1.1069176 -0.5778527 -1.2262312 -1.5166689 -348.03703 0 1640200 -348.03703 -348.03703 -0.036852437 0.61619911 -0.19509204 -0.53166438 -348.03703 0 1640300 -348.03703 -348.03703 0.032554615 0.038078529 0.009306702 0.050278614 -348.03703 0 1640400 -348.03703 -348.03703 -0.0019609259 -0.029334222 -0.026005852 0.049457296 -348.03703 0 1640500 -348.03703 -348.03703 0.0017716139 0.0013962283 0.0027918129 0.0011268005 -348.03703 0 1640600 -348.03703 -348.03703 -1.5676701e-06 1.731488e-05 1.2069871e-05 -3.4087761e-05 -348.03703 0 1640700 -348.03703 -348.03703 2.2361159e-08 7.9007065e-08 1.4384136e-07 -1.5576495e-07 -348.03703 0 1640776 -348.03703 -348.03703 2.8801105e-10 3.0733773e-09 -9.5679447e-10 -1.2525497e-09 -348.03703 0 Loop time of 34.1936 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.034186187 -348.037025652 -348.037025652 Force two-norm initial, final = 0.90365 7.32951e-12 Force max component initial, final = 0.808016 3.76119e-12 Final line search alpha, max atom move = 1 3.76119e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.14 | 31.14 | 31.14 | 0.0 | 91.07 Neigh | 0.8576 | 0.8576 | 0.8576 | 0.0 | 2.51 Comm | 0.51107 | 0.51107 | 0.51107 | 0.0 | 1.49 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.043278 | 0.043278 | 0.043278 | 0.0 | 0.13 Other | | 1.641 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640776 -348.10244 -348.10244 -107.99987 173.48609 -41.492962 -455.99275 -348.10244 0 1640800 -348.10361 -348.10361 70.103452 16.059261 151.53162 42.719471 -348.10361 0 1640900 -348.10381 -348.10381 -0.34046275 9.5086106 -5.4313871 -5.0986117 -348.10381 0 1641000 -348.10382 -348.10382 -1.6460654 -2.2353541 -0.62279665 -2.0800453 -348.10382 0 1641100 -348.10382 -348.10382 0.18561112 0.17869213 -0.015861374 0.39400261 -348.10382 0 1641200 -348.10382 -348.10382 0.21337594 0.36593101 0.4909537 -0.21675688 -348.10382 0 1641300 -348.10382 -348.10382 0.093025875 0.23499913 0.1062921 -0.062213606 -348.10382 0 1641400 -348.10382 -348.10382 0.011614013 0.013816586 0.010243143 0.010782309 -348.10382 0 1641500 -348.10382 -348.10382 -0.0039932537 0.0010738947 -0.0089359417 -0.004117714 -348.10382 0 1641600 -348.10382 -348.10382 2.8101282e-07 1.4241311e-06 9.5615668e-07 -1.5372493e-06 -348.10382 0 1641700 -348.10382 -348.10382 -4.6837501e-08 -7.3452358e-08 -4.4944205e-08 -2.211594e-08 -348.10382 0 1641790 -348.10382 -348.10382 -3.3767928e-10 -1.6697278e-09 2.093112e-09 -1.4364221e-09 -348.10382 0 Loop time of 33.58 on 1 procs for 1014 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.102436828 -348.103818767 -348.103818767 Force two-norm initial, final = 0.621457 5.00761e-12 Force max component initial, final = 0.558169 2.56198e-12 Final line search alpha, max atom move = 1 2.56198e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.701 | 30.701 | 30.701 | 0.0 | 91.43 Neigh | 0.74713 | 0.74713 | 0.74713 | 0.0 | 2.22 Comm | 0.41479 | 0.41479 | 0.41479 | 0.0 | 1.24 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0026672 | 0.0026672 | 0.0026672 | 0.0 | 0.01 Other | | 1.714 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 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 : 1641790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641790 -348.13225 -348.13225 -46.143607 64.825204 -8.1999629 -195.05606 -348.13225 0 1641800 -348.13246 -348.13246 10.236337 80.308345 -90.287321 40.687986 -348.13246 0 1641900 -348.13253 -348.13253 -0.71212265 8.6152419 -6.3684114 -4.3831985 -348.13253 0 1642000 -348.13254 -348.13254 2.4223629 2.6174092 3.3045666 1.3451129 -348.13254 0 1642100 -348.13254 -348.13254 1.2383769 2.3819405 -0.20872089 1.541911 -348.13254 0 1642200 -348.13254 -348.13254 0.26015286 0.28783651 0.16655193 0.32607012 -348.13254 0 1642300 -348.13254 -348.13254 0.031280055 0.026493037 0.057607013 0.0097401149 -348.13254 0 1642315 -348.13254 -348.13254 -0.015272567 0.040952172 -0.050414713 -0.036355161 -348.13254 0 Loop time of 17.7765 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.132252315 -348.13254215 -348.13254215 Force two-norm initial, final = 0.262978 0.00010733 Force max component initial, final = 0.238735 6.17023e-05 Final line search alpha, max atom move = 1 6.17023e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.709 | 15.709 | 15.709 | 0.0 | 88.37 Neigh | 1.0472 | 1.0472 | 1.0472 | 0.0 | 5.89 Comm | 0.34231 | 0.34231 | 0.34231 | 0.0 | 1.93 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.01 Other | | 0.6767 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1642315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642315 -348.11962 -348.11962 19.628915 -55.152496 26.544702 87.49454 -348.11962 0 1642400 -348.11971 -348.11971 2.8050531 2.8283581 -0.064017286 5.6508185 -348.11971 0 1642500 -348.11971 -348.11971 -0.63196633 -2.185168 0.37359699 -0.08432795 -348.11971 0 1642600 -348.11971 -348.11971 0.7128993 -0.11998183 1.2910675 0.96761218 -348.11971 0 1642700 -348.11971 -348.11971 0.295038 0.23862504 0.23016285 0.41632612 -348.11971 0 1642800 -348.11971 -348.11971 -0.1045159 -0.11111458 -0.11230345 -0.090129685 -348.11971 0 1642900 -348.11971 -348.11971 -0.091041745 -0.12272417 -0.12486817 -0.025532895 -348.11971 0 1643000 -348.11971 -348.11971 -0.078979857 -0.10833832 -0.11280465 -0.015796609 -348.11971 0 1643058 -348.11971 -348.11971 0.01073726 0.0026515224 -0.0019588818 0.031519139 -348.11971 0 Loop time of 24.4677 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.119620097 -348.119713505 -348.119713505 Force two-norm initial, final = 0.137712 5.24915e-05 Force max component initial, final = 0.107082 3.85746e-05 Final line search alpha, max atom move = 1 3.85746e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.465 | 22.465 | 22.465 | 0.0 | 91.82 Neigh | 0.46736 | 0.46736 | 0.46736 | 0.0 | 1.91 Comm | 0.39216 | 0.39216 | 0.39216 | 0.0 | 1.60 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0022798 | 0.0022798 | 0.0022798 | 0.0 | 0.01 Other | | 1.14 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1643058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643058 -348.06642 -348.06642 86.490113 -170.8806 62.733593 367.61734 -348.06642 0 1643100 -348.06728 -348.06728 -18.375081 -32.463494 -23.341458 0.67970986 -348.06728 0 1643200 -348.06731 -348.06731 3.7249338 3.1815674 1.5311202 6.4621137 -348.06731 0 1643300 -348.06732 -348.06732 2.4248747 2.2260849 3.6634284 1.3851109 -348.06732 0 1643400 -348.06732 -348.06732 0.39261654 -0.46771624 0.55704865 1.0885172 -348.06732 0 1643500 -348.06732 -348.06732 0.17077506 0.90522782 -0.21943614 -0.1734665 -348.06732 0 1643600 -348.06732 -348.06732 0.15097131 0.17291193 0.37630815 -0.096306145 -348.06732 0 1643700 -348.06732 -348.06732 0.0670291 -0.018892786 0.031056857 0.18892323 -348.06732 0 1643800 -348.06732 -348.06732 0.024516054 0.025605112 0.022241025 0.025702027 -348.06732 0 1643900 -348.06732 -348.06732 -0.0051858952 -0.0028093959 -0.012401332 -0.00034695736 -348.06732 0 1644000 -348.06732 -348.06732 -0.0018957253 0.00096450835 -0.0026280862 -0.0040235981 -348.06732 0 1644100 -348.06732 -348.06732 -0.002420773 -0.0016712707 -0.001766492 -0.0038245562 -348.06732 0 1644200 -348.06732 -348.06732 -0.0015229812 -0.0015534678 -0.0018593827 -0.0011560931 -348.06732 0 1644300 -348.06732 -348.06732 5.055366e-05 9.6401998e-05 0.0004983369 -0.00044307792 -348.06732 0 1644400 -348.06732 -348.06732 0.00034265532 -0.00017903089 0.0003633733 0.00084362354 -348.06732 0 1644500 -348.06732 -348.06732 -4.9597734e-06 -1.9464227e-05 5.3858592e-05 -4.9273686e-05 -348.06732 0 1644561 -348.06732 -348.06732 1.4378374e-07 -1.8985701e-07 -9.9513357e-10 6.2220336e-07 -348.06732 0 Loop time of 49.8619 on 1 procs for 1503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.066423476 -348.067317056 -348.067317056 Force two-norm initial, final = 0.519836 8.41018e-10 Force max component initial, final = 0.449925 7.61453e-10 Final line search alpha, max atom move = 1 7.61453e-10 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.774 | 45.774 | 45.774 | 0.0 | 91.80 Neigh | 0.93895 | 0.93895 | 0.93895 | 0.0 | 1.88 Comm | 0.86301 | 0.86301 | 0.86301 | 0.0 | 1.73 Output | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.00 Modify | 0.041006 | 0.041006 | 0.041006 | 0.0 | 0.08 Other | | 2.244 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644561 -347.98003 -347.98003 144.24769 -267.70975 91.59822 608.8546 -347.98003 0 1644600 -347.9822 -347.9822 6.4447794 -9.7407741 29.94832 -0.87320729 -347.9822 0 1644700 -347.98232 -347.98232 -3.6215505 3.4099163 -12.765214 -1.5093535 -347.98232 0 1644800 -347.98233 -347.98233 -2.3549346 -5.2622705 1.7180206 -3.520554 -347.98233 0 1644900 -347.98233 -347.98233 -0.6389938 -0.19675807 -0.45266709 -1.2675562 -347.98233 0 1645000 -347.98233 -347.98233 0.38010022 0.80745488 0.33702563 -0.0041798432 -347.98233 0 1645100 -347.98233 -347.98233 0.048745201 -0.13724794 0.032366146 0.25111739 -347.98233 0 1645200 -347.98233 -347.98233 -0.017690042 0.057659217 0.017393979 -0.12812332 -347.98233 0 1645300 -347.98233 -347.98233 0.0081599554 -0.0089798452 -0.0092034583 0.04266317 -347.98233 0 1645400 -347.98233 -347.98233 0.0046956617 0.0036049535 0.0025071021 0.0079749295 -347.98233 0 1645500 -347.98233 -347.98233 -0.011098808 -0.012959121 -0.014041976 -0.0062953267 -347.98233 0 1645586 -347.98233 -347.98233 0.0071432619 0.0096803479 0.0096848591 0.0020645785 -347.98233 0 Loop time of 34.4879 on 1 procs for 1025 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.980034991 -347.982333559 -347.982333559 Force two-norm initial, final = 0.850164 1.7029e-05 Force max component initial, final = 0.745242 1.1855e-05 Final line search alpha, max atom move = 1 1.1855e-05 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.319 | 31.319 | 31.319 | 0.0 | 90.81 Neigh | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.99 Comm | 0.62063 | 0.62063 | 0.62063 | 0.0 | 1.80 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0026767 | 0.0026767 | 0.0026767 | 0.0 | 0.01 Other | | 1.512 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 122 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645586 -347.8711 -347.8711 180.51542 -343.19479 110.86084 773.8802 -347.8711 0 1645600 -347.87419 -347.87419 14.134012 67.358311 -15.887491 -9.0687851 -347.87419 0 1645700 -347.87471 -347.87471 -19.098205 -20.612949 -46.936088 10.254422 -347.87471 0 1645800 -347.87474 -347.87474 -8.5980099 -6.6456753 -10.971173 -8.1771813 -347.87474 0 1645900 -347.87475 -347.87475 -1.969883 -2.2680613 -1.6464998 -1.9950879 -347.87475 0 1646000 -347.87475 -347.87475 -0.21453653 -0.12787955 -0.088489451 -0.4272406 -347.87475 0 1646100 -347.87475 -347.87475 -0.11020433 -0.1974702 -0.18143707 0.048294269 -347.87475 0 1646174 -347.87475 -347.87475 0.0015167007 -0.036420739 -0.034330917 0.075301759 -347.87475 0 Loop time of 20.1646 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.871104908 -347.874747299 -347.874747299 Force two-norm initial, final = 1.08134 0.000112538 Force max component initial, final = 0.947381 9.2171e-05 Final line search alpha, max atom move = 1 9.2171e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 89.08 Neigh | 0.93031 | 0.93031 | 0.93031 | 0.0 | 4.61 Comm | 0.34471 | 0.34471 | 0.34471 | 0.0 | 1.71 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.021846 | 0.021846 | 0.021846 | 0.0 | 0.11 Other | | 0.9051 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1646174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646174 -347.75089 -347.75089 205.54216 -379.32755 120.44303 875.511 -347.75089 0 1646200 -347.75506 -347.75506 48.245335 20.040819 116.76364 7.9315494 -347.75506 0 1646300 -347.75537 -347.75537 -1.0565502 -7.7533826 -6.9646556 11.548388 -347.75537 0 1646400 -347.75538 -347.75538 -1.42806 -1.4176473 -3.1685009 0.30196804 -347.75538 0 1646500 -347.75539 -347.75539 -0.13053997 -0.16371682 0.031842158 -0.25974526 -347.75539 0 1646600 -347.75539 -347.75539 -0.036841738 -0.028752702 0.11736964 -0.19914216 -347.75539 0 1646700 -347.75539 -347.75539 -0.0239928 -0.040100116 0.10973985 -0.14161813 -347.75539 0 1646800 -347.75539 -347.75539 -0.16462092 -0.16333454 -0.039529602 -0.29099861 -347.75539 0 1646900 -347.75539 -347.75539 -0.043769472 -0.069812032 -0.074827386 0.013331003 -347.75539 0 1647000 -347.75539 -347.75539 -0.15906927 -0.1704024 -0.25016363 -0.05664179 -347.75539 0 1647100 -347.75539 -347.75539 -0.061166361 -0.042134772 -0.15566329 0.014298979 -347.75539 0 1647200 -347.75539 -347.75539 -0.05108739 -0.077615088 -0.080274306 0.0046272228 -347.75539 0 1647300 -347.75539 -347.75539 0.0042444387 -0.018212191 0.058393151 -0.027447644 -347.75539 0 1647400 -347.75539 -347.75539 0.015555843 0.019224016 0.027091968 0.00035154645 -347.75539 0 1647497 -347.75539 -347.75539 -0.0066426348 -0.016969426 -0.0084549685 0.0054964906 -347.75539 0 Loop time of 43.4363 on 1 procs for 1323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.750885123 -347.755386047 -347.755386047 Force two-norm initial, final = 1.21761 2.42861e-05 Force max component initial, final = 1.07201 2.07884e-05 Final line search alpha, max atom move = 1 2.07884e-05 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.072 | 40.072 | 40.072 | 0.0 | 92.25 Neigh | 0.62615 | 0.62615 | 0.62615 | 0.0 | 1.44 Comm | 0.74223 | 0.74223 | 0.74223 | 0.0 | 1.71 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.0034695 | 0.0034695 | 0.0034695 | 0.0 | 0.01 Other | | 1.992 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1647497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647497 -347.8312 -347.8312 -128.58474 -0.87314641 154.50184 -539.3829 -347.8312 0 1647500 -347.83168 -347.83168 -52.54956 168.87798 -688.72883 362.20217 -347.83168 0 1647600 -347.83296 -347.83296 10.121277 15.371347 15.889085 -0.89660246 -347.83296 0 1647700 -347.83298 -347.83298 -2.914982 5.1556808 -11.434274 -2.4663532 -347.83298 0 1647800 -347.83299 -347.83299 -0.45103598 -1.688355 -0.6395236 0.97477061 -347.83299 0 1647900 -347.83299 -347.83299 0.099208992 -0.074434554 -0.0017394154 0.37380095 -347.83299 0 1648000 -347.83299 -347.83299 -0.19220023 -0.1624095 -0.072367161 -0.34182403 -347.83299 0 1648100 -347.83299 -347.83299 0.10920457 0.043129382 0.071030065 0.21345425 -347.83299 0 1648200 -347.83299 -347.83299 -0.0012952266 -0.003665074 -0.0047824424 0.0045618368 -347.83299 0 1648300 -347.83299 -347.83299 0.0068954571 0.020720294 0.0008569987 -0.00089092128 -347.83299 0 1648400 -347.83299 -347.83299 -0.0079048807 -0.053299672 -0.0036230388 0.033208069 -347.83299 0 1648473 -347.83299 -347.83299 0.0036356097 -0.006182943 0.033324283 -0.016234511 -347.83299 0 Loop time of 32.7046 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.831195851 -347.832987057 -347.832987057 Force two-norm initial, final = 0.712763 4.63085e-05 Force max component initial, final = 0.660593 4.08027e-05 Final line search alpha, max atom move = 1 4.08027e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.591 | 29.591 | 29.591 | 0.0 | 90.48 Neigh | 1.1193 | 1.1193 | 1.1193 | 0.0 | 3.42 Comm | 0.62992 | 0.62992 | 0.62992 | 0.0 | 1.93 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.0026014 | 0.0026014 | 0.0026014 | 0.0 | 0.01 Other | | 1.361 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648473 -347.71519 -347.71519 195.05698 -404.17624 154.04091 835.30627 -347.71519 0 1648500 -347.71898 -347.71898 62.080093 79.988989 -60.504596 166.75589 -347.71898 0 1648600 -347.71927 -347.71927 -4.0157629 -2.5929463 -9.4059932 -0.048349307 -347.71927 0 1648700 -347.71927 -347.71927 1.8076514 0.47200576 1.7953558 3.1555927 -347.71927 0 1648800 -347.71927 -347.71927 0.38768436 -0.3882219 0.14542083 1.4058542 -347.71927 0 1648900 -347.71927 -347.71927 0.10985913 0.011566192 0.15750916 0.16050206 -347.71927 0 1649000 -347.71927 -347.71927 -0.060345729 0.085181838 -0.085269048 -0.18094998 -347.71927 0 1649100 -347.71927 -347.71927 -0.0021372263 -0.025322334 0.011785398 0.007125257 -347.71927 0 1649200 -347.71927 -347.71927 -0.0057238369 -0.0041494302 -0.0081046975 -0.0049173831 -347.71927 0 1649300 -347.71927 -347.71927 0.00036873664 -0.0026059915 -0.00029994833 0.0040121497 -347.71927 0 1649384 -347.71927 -347.71927 -0.0060889645 -0.0050664752 -0.0075474915 -0.0056529269 -347.71927 0 Loop time of 30.1637 on 1 procs for 911 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.715190447 -347.719269115 -347.719269115 Force two-norm initial, final = 1.18893 1.37072e-05 Force max component initial, final = 1.02286 9.24294e-06 Final line search alpha, max atom move = 1 9.24294e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.69 | 27.69 | 27.69 | 0.0 | 91.80 Neigh | 0.58647 | 0.58647 | 0.58647 | 0.0 | 1.94 Comm | 0.49497 | 0.49497 | 0.49497 | 0.0 | 1.64 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0024338 | 0.0024338 | 0.0024338 | 0.0 | 0.01 Other | | 1.389 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1649384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649384 -347.60587 -347.60587 189.96492 -384.938 142.41912 812.41364 -347.60587 0 1649400 -347.60907 -347.60907 23.406291 25.954452 17.239509 27.024913 -347.60907 0 1649500 -347.60965 -347.60965 -9.3643372 -0.94410183 -6.1035598 -21.04535 -347.60965 0 1649600 -347.60965 -347.60965 -0.36666451 -0.57913135 -1.06391 0.54304777 -347.60965 0 1649700 -347.60965 -347.60965 0.35961789 -0.0062810245 -0.22726962 1.3124043 -347.60965 0 1649800 -347.60965 -347.60965 -0.00027397711 0.0053760829 -0.087496736 0.081298721 -347.60965 0 1649900 -347.60965 -347.60965 -0.040120969 -0.17075635 -0.074696368 0.12508981 -347.60965 0 1650000 -347.60965 -347.60965 0.065720528 -0.60421508 0.30746061 0.49391606 -347.60965 0 1650100 -347.60965 -347.60965 0.078302466 0.17890531 -0.17585319 0.23185528 -347.60965 0 1650200 -347.60965 -347.60965 -0.025308802 -0.097438082 -0.071892326 0.093404002 -347.60965 0 1650248 -347.60965 -347.60965 0.077250438 0.035755652 0.074410206 0.12158546 -347.60965 0 Loop time of 28.7504 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.605868947 -347.6096546 -347.6096546 Force two-norm initial, final = 1.1506 0.000184148 Force max component initial, final = 0.995047 0.000148901 Final line search alpha, max atom move = 1 0.000148901 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.45 | 26.45 | 26.45 | 0.0 | 92.00 Neigh | 0.60382 | 0.60382 | 0.60382 | 0.0 | 2.10 Comm | 0.47204 | 0.47204 | 0.47204 | 0.0 | 1.64 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0023351 | 0.0023351 | 0.0023351 | 0.0 | 0.01 Other | | 1.222 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650248 -347.50789 -347.50789 172.53862 -344.94788 124.34337 738.22037 -347.50789 0 1650300 -347.51089 -347.51089 28.485606 68.054932 -3.3330962 20.734983 -347.51089 0 1650400 -347.51096 -347.51096 -2.6836587 -1.47059 -5.2521741 -1.3282119 -347.51096 0 1650500 -347.51096 -347.51096 -0.62602296 0.19232192 -2.5520714 0.4816806 -347.51096 0 1650600 -347.51096 -347.51096 -0.31636502 -0.10098836 -0.48990359 -0.35820311 -347.51096 0 1650700 -347.51096 -347.51096 0.31970903 0.14672819 0.81384252 -0.0014436189 -347.51096 0 1650800 -347.51096 -347.51096 0.15223864 0.099642086 0.15085202 0.2062218 -347.51096 0 1650900 -347.51096 -347.51096 -0.06201746 -0.069159044 -0.054525274 -0.062368061 -347.51096 0 1651000 -347.51096 -347.51096 -0.019733935 0.013206349 0.011760975 -0.08416913 -347.51096 0 1651100 -347.51096 -347.51096 -0.028949742 0.0046155318 0.0031271788 -0.094591936 -347.51096 0 1651200 -347.51096 -347.51096 -0.017795502 0.0012489652 0.00041073167 -0.055046204 -347.51096 0 1651300 -347.51096 -347.51096 -0.013719982 0.0014172891 0.00074796499 -0.043325201 -347.51096 0 1651400 -347.51096 -347.51096 -0.62356608 -0.26600229 -0.92802374 -0.67667221 -347.51096 0 1651500 -347.51096 -347.51096 -0.10572735 -0.34660583 0.1101832 -0.080759409 -347.51096 0 1651600 -347.51096 -347.51096 -0.11824278 -0.33962895 -0.048596759 0.033497356 -347.51096 0 1651700 -347.51096 -347.51096 0.019865202 0.026567419 0.017476712 0.015551474 -347.51096 0 1651800 -347.51096 -347.51096 0.028972323 0.038705282 0.013269115 0.034942573 -347.51096 0 1651900 -347.51096 -347.51096 -0.0035393645 -0.0025258726 0.0016219074 -0.0097141282 -347.51096 0 1652000 -347.51096 -347.51096 -0.00098825105 0.0028582718 -0.0017598534 -0.0040631716 -347.51096 0 1652100 -347.51096 -347.51096 -1.3184361e-06 -1.154293e-06 -1.5733249e-06 -1.2276903e-06 -347.51096 0 1652200 -347.51096 -347.51096 3.286975e-09 -7.3200214e-10 1.6681307e-09 8.9247965e-09 -347.51096 0 1652224 -347.51096 -347.51096 -5.1987225e-09 5.4999223e-09 -2.0429716e-08 -6.6637432e-10 -347.51096 0 Loop time of 64.535 on 1 procs for 1976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.507890068 -347.510960577 -347.510960577 Force two-norm initial, final = 1.04187 2.67766e-11 Force max component initial, final = 0.904373 2.50304e-11 Final line search alpha, max atom move = 1 2.50304e-11 Iterations, force evaluations = 1976 3952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.883 | 59.883 | 59.883 | 0.0 | 92.79 Neigh | 0.55804 | 0.55804 | 0.55804 | 0.0 | 0.86 Comm | 1.2553 | 1.2553 | 1.2553 | 0.0 | 1.95 Output | 0.0010154 | 0.0010154 | 0.0010154 | 0.0 | 0.00 Modify | 0.0053606 | 0.0053606 | 0.0053606 | 0.0 | 0.01 Other | | 2.832 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1652224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652224 -347.426 -347.426 146.2297 -286.15579 102.54108 622.30383 -347.426 0 1652300 -347.4281 -347.4281 -13.062702 -9.1867722 -29.066094 -0.93523839 -347.4281 0 1652400 -347.42816 -347.42816 0.10604418 0.36405517 0.37755107 -0.42347369 -347.42816 0 1652500 -347.42816 -347.42816 0.71774013 0.15498274 0.3807192 1.6175184 -347.42816 0 1652600 -347.42816 -347.42816 0.10482469 -0.2696828 0.26639768 0.31775918 -347.42816 0 1652700 -347.42816 -347.42816 0.0098030179 0.0010384907 0.012616547 0.015754016 -347.42816 0 1652800 -347.42816 -347.42816 0.027262394 0.031865964 0.033491616 0.016429602 -347.42816 0 1652803 -347.42816 -347.42816 -0.011770352 0.0041859842 0.0040488622 -0.043545904 -347.42816 0 Loop time of 19.7891 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 = -347.425995901 -347.428158943 -347.428158943 Force two-norm initial, final = 0.875457 5.49713e-05 Force max component initial, final = 0.762522 5.33537e-05 Final line search alpha, max atom move = 1 5.33537e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 89.87 Neigh | 0.73088 | 0.73088 | 0.73088 | 0.0 | 3.69 Comm | 0.35941 | 0.35941 | 0.35941 | 0.0 | 1.82 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.01 Other | | 0.9118 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1652803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652803 -347.36348 -347.36348 111.53818 -218.94792 76.402879 477.15958 -347.36348 0 1652900 -347.36475 -347.36475 0.030992032 -0.28351464 0.47730159 -0.10081085 -347.36475 0 1653000 -347.36476 -347.36476 -5.7084105 -6.2970921 -6.6853865 -4.142753 -347.36476 0 1653100 -347.36476 -347.36476 -0.57578444 -0.22929572 -0.072323791 -1.4257338 -347.36476 0 1653200 -347.36476 -347.36476 -0.71974426 -0.15682861 -2.3320937 0.32968949 -347.36476 0 1653300 -347.36476 -347.36476 0.23340641 -0.089978034 0.27972463 0.51047263 -347.36476 0 1653400 -347.36476 -347.36476 0.16263425 0.16483852 0.19274876 0.13031548 -347.36476 0 1653500 -347.36476 -347.36476 0.014235653 -0.0080754884 0.0047351847 0.046047264 -347.36476 0 1653600 -347.36476 -347.36476 0.014749578 0.016286203 -0.0092493728 0.037211904 -347.36476 0 1653642 -347.36476 -347.36476 -0.0096330566 0.00050339397 0.00064076233 -0.030043326 -347.36476 0 Loop time of 27.8237 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.363484266 -347.364756972 -347.364756972 Force two-norm initial, final = 0.670675 3.71581e-05 Force max component initial, final = 0.584779 3.68174e-05 Final line search alpha, max atom move = 1 3.68174e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.426 | 25.426 | 25.426 | 0.0 | 91.38 Neigh | 0.67378 | 0.67378 | 0.67378 | 0.0 | 2.42 Comm | 0.3823 | 0.3823 | 0.3823 | 0.0 | 1.37 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022706 | 0.022706 | 0.022706 | 0.0 | 0.08 Other | | 1.319 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1653642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653642 -347.32245 -347.32245 73.213198 -143.27552 49.038176 313.87694 -347.32245 0 1653700 -347.32299 -347.32299 -9.3135156 -3.5348035 -11.53722 -12.868523 -347.32299 0 1653800 -347.32301 -347.32301 1.9165458 0.3063021 2.0462756 3.3970598 -347.32301 0 1653900 -347.32301 -347.32301 0.3257423 0.57945524 0.47395723 -0.076185575 -347.32301 0 1654000 -347.32301 -347.32301 -0.072351285 -0.18162031 -0.13944933 0.10401579 -347.32301 0 1654100 -347.32301 -347.32301 -0.085881432 -0.097606438 -0.056943131 -0.10309473 -347.32301 0 1654200 -347.32301 -347.32301 -0.036841458 -0.039029814 -0.070521161 -0.00097339885 -347.32301 0 1654300 -347.32301 -347.32301 0.024631541 0.056472455 0.019537826 -0.0021156587 -347.32301 0 1654400 -347.32301 -347.32301 -0.021691892 -0.028583953 -0.030944671 -0.005547051 -347.32301 0 1654456 -347.32301 -347.32301 -0.025015322 -0.034965219 -0.032535167 -0.0075455817 -347.32301 0 Loop time of 27.0266 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.322451355 -347.323009068 -347.323009068 Force two-norm initial, final = 0.440757 6.01272e-05 Force max component initial, final = 0.384722 4.28642e-05 Final line search alpha, max atom move = 1 4.28642e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 91.91 Neigh | 0.55691 | 0.55691 | 0.55691 | 0.0 | 2.06 Comm | 0.37654 | 0.37654 | 0.37654 | 0.0 | 1.39 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.018419 | 0.018419 | 0.018419 | 0.0 | 0.07 Other | | 1.233 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 Neighbor list builds = 71 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654456 -347.30411 -347.30411 33.643297 -63.842071 22.715612 142.05635 -347.30411 0 1654500 -347.30423 -347.30423 0.754138 1.0385008 1.5818823 -0.3579691 -347.30423 0 1654600 -347.30423 -347.30423 -2.2358367 -0.6171253 -0.71598295 -5.374402 -347.30423 0 1654700 -347.30423 -347.30423 -0.32457157 -0.77717288 0.25785798 -0.45439981 -347.30423 0 1654800 -347.30423 -347.30423 -0.013534704 0.48820633 -0.26147404 -0.2673364 -347.30423 0 1654900 -347.30423 -347.30423 0.072708001 0.12520878 0.058193062 0.034722159 -347.30423 0 1655000 -347.30423 -347.30423 0.053945518 0.053109772 0.0044898474 0.10423693 -347.30423 0 1655100 -347.30423 -347.30423 0.053754706 0.054076292 -0.030891181 0.13807901 -347.30423 0 1655200 -347.30423 -347.30423 -0.031202231 -0.0090932753 -0.052679979 -0.03183344 -347.30423 0 1655238 -347.30423 -347.30423 8.0230285e-05 -0.00043442837 -0.00049771681 0.001172836 -347.30423 0 Loop time of 25.6504 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.304107182 -347.304231413 -347.304231413 Force two-norm initial, final = 0.199572 2.27084e-06 Force max component initial, final = 0.174135 1.43766e-06 Final line search alpha, max atom move = 1 1.43766e-06 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.648 | 23.648 | 23.648 | 0.0 | 92.19 Neigh | 0.3692 | 0.3692 | 0.3692 | 0.0 | 1.44 Comm | 0.39426 | 0.39426 | 0.39426 | 0.0 | 1.54 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.237 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1655238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655238 -347.30897 -347.30897 -7.8834557 16.871342 -5.5485196 -34.973189 -347.30897 0 1655300 -347.30899 -347.30899 0.40959149 -4.6811727 4.7370073 1.1729399 -347.30899 0 1655400 -347.30899 -347.30899 0.21117672 0.82693193 0.53489655 -0.72829831 -347.30899 0 1655500 -347.30899 -347.30899 0.61002127 0.36745021 -0.0025406839 1.4651543 -347.30899 0 1655600 -347.30899 -347.30899 0.1130017 0.034456794 0.20422059 0.10032773 -347.30899 0 1655700 -347.30899 -347.30899 0.54235139 -0.27024473 0.63248452 1.2648144 -347.30899 0 1655800 -347.30899 -347.30899 0.083271773 0.11293988 0.087193809 0.049681634 -347.30899 0 1655900 -347.30899 -347.30899 0.065168861 0.081135012 0.086644854 0.027726717 -347.30899 0 1656000 -347.30899 -347.30899 -0.021654945 0.053757369 -0.077614792 -0.041107412 -347.30899 0 1656100 -347.30899 -347.30899 -0.0033896843 -0.00020947609 -0.0059280867 -0.0040314902 -347.30899 0 1656200 -347.30899 -347.30899 0.0040009052 0.0078396912 -0.0014682626 0.005631287 -347.30899 0 1656300 -347.30899 -347.30899 -0.00014951154 -0.00015226703 -0.00014419592 -0.00015207168 -347.30899 0 1656400 -347.30899 -347.30899 6.4168878e-08 6.4758009e-08 5.7351672e-08 7.0396954e-08 -347.30899 0 1656467 -347.30899 -347.30899 8.6979439e-09 -8.0949493e-09 2.98789e-08 4.3098815e-09 -347.30899 0 Loop time of 39.7821 on 1 procs for 1229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.30897096 -347.308991397 -347.308991397 Force two-norm initial, final = 0.0523019 5.07803e-11 Force max component initial, final = 0.0428726 3.66273e-11 Final line search alpha, max atom move = 1 3.66273e-11 Iterations, force evaluations = 1229 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.398 | 37.398 | 37.398 | 0.0 | 94.01 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 0.30 Comm | 0.71843 | 0.71843 | 0.71843 | 0.0 | 1.81 Output | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.09 Modify | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.01 Other | | 1.506 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1656467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656467 -347.33688 -347.33688 -47.838879 93.905863 -30.596554 -206.82594 -347.33688 0 1656500 -347.33711 -347.33711 -6.9633339 -21.460119 9.3808803 -8.8107631 -347.33711 0 1656600 -347.33714 -347.33714 0.14696073 0.12255107 1.0056999 -0.68736882 -347.33714 0 1656700 -347.33714 -347.33714 0.31102289 -1.0880114 2.0349342 -0.013854147 -347.33714 0 1656800 -347.33714 -347.33714 -0.091255366 -0.5771113 -0.55339982 0.85674503 -347.33714 0 1656900 -347.33714 -347.33714 0.2588837 0.20744325 -0.034755897 0.60396374 -347.33714 0 1657000 -347.33714 -347.33714 -0.22077291 -0.13686517 -0.39021988 -0.13523367 -347.33714 0 1657040 -347.33714 -347.33714 -0.033158379 -0.03944874 0.11076296 -0.17078936 -347.33714 0 Loop time of 19.2256 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.336882884 -347.337138151 -347.337138151 Force two-norm initial, final = 0.290156 0.000259947 Force max component initial, final = 0.253538 0.000209367 Final line search alpha, max atom move = 1 0.000209367 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.337 | 17.337 | 17.337 | 0.0 | 90.18 Neigh | 0.6265 | 0.6265 | 0.6265 | 0.0 | 3.26 Comm | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.95 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.11 Other | | 0.8649 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1657040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657040 -347.38704 -347.38704 -86.453537 169.1104 -57.794226 -370.67679 -347.38704 0 1657100 -347.38781 -347.38781 -0.58980741 2.1605055 -3.7594746 -0.17045314 -347.38781 0 1657200 -347.38784 -347.38784 0.59875685 0.98721944 1.3504336 -0.54138248 -347.38784 0 1657300 -347.38784 -347.38784 0.23462493 0.21649491 1.8366446 -1.3492647 -347.38784 0 1657400 -347.38784 -347.38784 -0.19309821 -0.092358658 -0.31488713 -0.17204883 -347.38784 0 1657500 -347.38784 -347.38784 -0.06481308 -0.27615186 -0.027289784 0.10900241 -347.38784 0 1657600 -347.38784 -347.38784 -0.002631791 -0.066333414 -0.0044479305 0.062885971 -347.38784 0 1657700 -347.38784 -347.38784 -0.08021472 -0.06429515 -0.10164225 -0.074706765 -347.38784 0 1657800 -347.38784 -347.38784 0.013591661 0.016659737 0.016711355 0.0074038903 -347.38784 0 1657900 -347.38784 -347.38784 0.020341881 0.029826915 0.029357756 0.0018409713 -347.38784 0 1658000 -347.38784 -347.38784 0.010918358 0.014302506 0.013009481 0.0054430856 -347.38784 0 1658100 -347.38784 -347.38784 -0.0066263556 -0.0031528985 -0.003062159 -0.013664009 -347.38784 0 1658110 -347.38784 -347.38784 0.0043149856 0.0019921693 0.0035476599 0.0074051278 -347.38784 0 Loop time of 35.0568 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.387040745 -347.38783722 -347.38783722 Force two-norm initial, final = 0.520229 1.06405e-05 Force max component initial, final = 0.454369 9.07746e-06 Final line search alpha, max atom move = 1 9.07746e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.147 | 32.147 | 32.147 | 0.0 | 91.70 Neigh | 0.39818 | 0.39818 | 0.39818 | 0.0 | 1.14 Comm | 0.66059 | 0.66059 | 0.66059 | 0.0 | 1.88 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.0028334 | 0.0028334 | 0.0028334 | 0.0 | 0.01 Other | | 1.848 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658110 -347.45784 -347.45784 -120.77219 237.46473 -81.673216 -518.10807 -347.45784 0 1658200 -347.45939 -347.45939 -1.6408885 -27.730653 9.7540086 13.053978 -347.45939 0 1658300 -347.4594 -347.4594 0.59715399 1.8943762 -0.050897734 -0.052016502 -347.4594 0 1658400 -347.4594 -347.4594 -0.039075481 0.45343732 -0.30188857 -0.26877519 -347.4594 0 1658500 -347.4594 -347.4594 -0.035135355 0.18279224 -0.27564891 -0.012549386 -347.4594 0 1658600 -347.4594 -347.4594 0.16979013 0.13327518 0.12570754 0.25038766 -347.4594 0 1658700 -347.4594 -347.4594 -0.082694331 -0.62229806 0.17159197 0.2026231 -347.4594 0 1658800 -347.4594 -347.4594 0.18502296 0.16595676 0.16672397 0.22238814 -347.4594 0 1658900 -347.4594 -347.4594 0.10106075 -0.008667803 0.014336998 0.29751305 -347.4594 0 1659000 -347.4594 -347.4594 0.0016299396 -0.0088718727 -0.0083487478 0.022110439 -347.4594 0 1659100 -347.4594 -347.4594 0.05165142 0.02147124 0.023179474 0.11030355 -347.4594 0 1659200 -347.4594 -347.4594 0.016794954 -0.00027946087 -0.034345349 0.085009672 -347.4594 0 1659300 -347.4594 -347.4594 -0.0031506363 0.024011867 -0.047704861 0.014241084 -347.4594 0 1659400 -347.4594 -347.4594 0.0070699524 0.0072257056 0.0080100844 0.0059740672 -347.4594 0 1659500 -347.4594 -347.4594 -0.00077288549 -0.0013074742 -0.000492273 -0.00051890922 -347.4594 0 1659548 -347.4594 -347.4594 9.8647066e-06 2.3872262e-05 -1.6504642e-05 2.22265e-05 -347.4594 0 Loop time of 47.1824 on 1 procs for 1438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.4578367 -347.459404684 -347.459404684 Force two-norm initial, final = 0.727676 5.20735e-08 Force max component initial, final = 0.635019 2.92506e-08 Final line search alpha, max atom move = 1 2.92506e-08 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.586 | 43.586 | 43.586 | 0.0 | 92.38 Neigh | 0.71809 | 0.71809 | 0.71809 | 0.0 | 1.52 Comm | 0.7041 | 0.7041 | 0.7041 | 0.0 | 1.49 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.0037346 | 0.0037346 | 0.0037346 | 0.0 | 0.01 Other | | 2.169 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51987 ave 51987 max 51987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51987 Ave neighs/atom = 448.164 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 : 1659548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659548 -347.54668 -347.54668 -149.7642 296.34534 -104.75304 -640.8849 -347.54668 0 1659600 -347.54896 -347.54896 49.939931 56.739205 54.857359 38.223228 -347.54896 0 1659700 -347.54912 -347.54912 -0.92999912 -0.5942794 -0.44748078 -1.7482372 -347.54912 0 1659800 -347.54912 -347.54912 -0.5130452 -0.28461375 -0.31270461 -0.94181724 -347.54912 0 1659900 -347.54912 -347.54912 0.0094159262 -0.066644449 0.18802401 -0.093131785 -347.54912 0 1660000 -347.54912 -347.54912 0.024928644 -0.070259257 -0.080041108 0.2250863 -347.54912 0 1660100 -347.54912 -347.54912 0.030292887 0.036844185 0.10333473 -0.049300255 -347.54912 0 1660200 -347.54912 -347.54912 0.11286516 -0.048273065 0.2655134 0.12135516 -347.54912 0 1660300 -347.54912 -347.54912 -0.023166376 -0.15482586 0.2313276 -0.14600086 -347.54912 0 1660400 -347.54912 -347.54912 -0.10171948 -0.18543969 -0.11172633 -0.0079924271 -347.54912 0 1660500 -347.54912 -347.54912 -0.055611703 -0.02538873 -0.051379228 -0.090067153 -347.54912 0 1660600 -347.54912 -347.54912 -0.017731316 -0.022217658 -0.019867713 -0.011108577 -347.54912 0 1660700 -347.54912 -347.54912 -0.00014134527 -0.00095246991 0.001472808 -0.00094437391 -347.54912 0 1660800 -347.54912 -347.54912 4.1211025e-05 5.493644e-05 3.1686275e-05 3.7010359e-05 -347.54912 0 1660884 -347.54912 -347.54912 4.3612844e-06 1.9140175e-06 7.2128656e-06 3.9569701e-06 -347.54912 0 Loop time of 43.9187 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.546682732 -347.549123063 -347.549123063 Force two-norm initial, final = 0.902148 1.04034e-08 Force max component initial, final = 0.785377 8.8382e-09 Final line search alpha, max atom move = 1 8.8382e-09 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.292 | 40.292 | 40.292 | 0.0 | 91.74 Neigh | 0.81359 | 0.81359 | 0.81359 | 0.0 | 1.85 Comm | 0.5206 | 0.5206 | 0.5206 | 0.0 | 1.19 Output | 0.021026 | 0.021026 | 0.021026 | 0.0 | 0.05 Modify | 0.003531 | 0.003531 | 0.003531 | 0.0 | 0.01 Other | | 2.268 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1660884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660884 -347.64968 -347.64968 -172.59921 340.82388 -124.88919 -733.73233 -347.64968 0 1660900 -347.6524 -347.6524 25.651712 46.80398 40.057273 -9.9061161 -347.6524 0 1661000 -347.65293 -347.65293 5.9739031 6.5936907 -2.0943405 13.422359 -347.65293 0 1661100 -347.65293 -347.65293 0.50250835 0.017915988 1.5919975 -0.1023884 -347.65293 0 1661200 -347.65293 -347.65293 -0.38095351 0.40966124 -1.1758869 -0.3766349 -347.65293 0 1661300 -347.65293 -347.65293 0.082020298 0.066097768 0.10084755 0.07911558 -347.65293 0 1661400 -347.65293 -347.65293 0.0093040784 0.0007912342 -0.0026748357 0.029795837 -347.65293 0 1661500 -347.65293 -347.65293 0.033586542 0.039414288 0.038254886 0.023090453 -347.65293 0 1661600 -347.65293 -347.65293 -0.017220111 -0.0058137489 -0.028719545 -0.01712704 -347.65293 0 1661700 -347.65293 -347.65293 -0.00045516788 -0.00067069445 -0.00073327546 3.8466269e-05 -347.65293 0 1661800 -347.65293 -347.65293 0.00025692903 0.00032192313 0.00031330273 0.00013556124 -347.65293 0 1661900 -347.65293 -347.65293 6.00714e-06 1.1084366e-05 1.0187745e-05 -3.2506909e-06 -347.65293 0 1661987 -347.65293 -347.65293 -4.7890651e-08 -1.943239e-07 1.0404128e-07 -5.3389333e-08 -347.65293 0 Loop time of 36.7927 on 1 procs for 1103 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 = -347.649676611 -347.652934761 -347.652934761 Force two-norm initial, final = 1.03453 6.94939e-10 Force max component initial, final = 0.898989 2.37989e-10 Final line search alpha, max atom move = 1 2.37989e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.752 | 33.752 | 33.752 | 0.0 | 91.73 Neigh | 0.74879 | 0.74879 | 0.74879 | 0.0 | 2.04 Comm | 0.64665 | 0.64665 | 0.64665 | 0.0 | 1.76 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.0030351 | 0.0030351 | 0.0030351 | 0.0 | 0.01 Other | | 1.642 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1661987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661987 -347.76137 -347.76137 -182.522 370.06877 -137.98091 -779.65386 -347.76137 0 1662000 -347.76417 -347.76417 -140.60798 -96.102705 -276.2953 -49.425944 -347.76417 0 1662100 -347.76515 -347.76515 8.4524331 14.13092 8.7428434 2.483536 -347.76515 0 1662200 -347.76516 -347.76516 0.37954149 -0.63678179 0.81011608 0.96529018 -347.76516 0 1662300 -347.76516 -347.76516 0.64612886 -0.55756913 1.2434174 1.2525383 -347.76516 0 1662400 -347.76516 -347.76516 -0.32206668 -0.4194815 -0.41042112 -0.13629742 -347.76516 0 1662500 -347.76516 -347.76516 -0.054723843 0.097166431 0.10102783 -0.36236579 -347.76516 0 1662600 -347.76516 -347.76516 -0.1682702 -0.12610867 -0.1888235 -0.18987843 -347.76516 0 1662700 -347.76516 -347.76516 -0.13925026 0.055196044 -0.5407554 0.06780856 -347.76516 0 1662800 -347.76516 -347.76516 0.020949199 -0.014514271 -0.006559695 0.083921564 -347.76516 0 1662900 -347.76516 -347.76516 -0.0020488546 -0.0043735192 0.00012733066 -0.0019003752 -347.76516 0 1663000 -347.76516 -347.76516 0.008347939 0.0034421037 0.0091307812 0.012470932 -347.76516 0 1663100 -347.76516 -347.76516 -7.0611835e-07 -4.9396892e-06 3.6090666e-06 -7.8773248e-07 -347.76516 0 1663159 -347.76516 -347.76516 -1.6072223e-08 -6.6829102e-08 -5.3753265e-08 7.2365697e-08 -347.76516 0 Loop time of 38.7073 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.761374769 -347.765158296 -347.765158296 Force two-norm initial, final = 1.10471 2.52503e-10 Force max component initial, final = 0.95505 8.86565e-11 Final line search alpha, max atom move = 1 8.86565e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.424 | 35.424 | 35.424 | 0.0 | 91.52 Neigh | 0.85926 | 0.85926 | 0.85926 | 0.0 | 2.22 Comm | 0.66003 | 0.66003 | 0.66003 | 0.0 | 1.71 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.00 Modify | 0.0031221 | 0.0031221 | 0.0031221 | 0.0 | 0.01 Other | | 1.76 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1663159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663159 -347.87435 -347.87435 -182.94996 376.98707 -146.6681 -779.16885 -347.87435 0 1663200 -347.87791 -347.87791 24.505729 89.480295 11.49429 -27.457396 -347.87791 0 1663300 -347.87819 -347.87819 -0.3372968 -0.035459667 0.67317331 -1.649604 -347.87819 0 1663400 -347.8782 -347.8782 0.57752669 0.84474583 0.34921515 0.53861909 -347.8782 0 1663500 -347.8782 -347.8782 -0.38141829 -0.29297817 -0.28102824 -0.57024846 -347.8782 0 1663600 -347.8782 -347.8782 0.22183244 0.065427584 0.19671442 0.40335531 -347.8782 0 1663700 -347.8782 -347.8782 0.037533716 0.046709999 0.061686586 0.0042045622 -347.8782 0 1663800 -347.8782 -347.8782 -0.059453656 -0.079458178 -0.039588215 -0.059314574 -347.8782 0 1663900 -347.8782 -347.8782 0.036988968 0.026517589 0.02129458 0.063154735 -347.8782 0 1663991 -347.8782 -347.8782 0.0067716587 0.0073945696 0.0070220028 0.0058984035 -347.8782 0 Loop time of 28.4193 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.874348456 -347.878197154 -347.878197154 Force two-norm initial, final = 1.10941 1.84103e-05 Force max component initial, final = 0.954245 9.05164e-06 Final line search alpha, max atom move = 1 9.05164e-06 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.626 | 25.626 | 25.626 | 0.0 | 90.17 Neigh | 1.0968 | 1.0968 | 1.0968 | 0.0 | 3.86 Comm | 0.47044 | 0.47044 | 0.47044 | 0.0 | 1.66 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.018757 | 0.018757 | 0.018757 | 0.0 | 0.07 Other | | 1.206 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52149 ave 52149 max 52149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52149 Ave neighs/atom = 449.56 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663991 -347.97929 -347.97929 -167.03221 358.19911 -146.45528 -712.84046 -347.97929 0 1664000 -347.98153 -347.98153 -107.18513 7.3878575 -294.83663 -34.106619 -347.98153 0 1664100 -347.98256 -347.98256 -0.47114232 15.222026 -23.269567 6.634114 -347.98256 0 1664200 -347.98259 -347.98259 -1.9473447 -4.4369408 -2.9517518 1.5466586 -347.98259 0 1664300 -347.98259 -347.98259 -1.0685877 0.266659 -2.3848735 -1.0875486 -347.98259 0 1664400 -347.98259 -347.98259 0.10247761 -0.13729486 -0.05074637 0.49547405 -347.98259 0 1664500 -347.98259 -347.98259 -0.029029991 -0.050998915 0.026639352 -0.06273041 -347.98259 0 1664600 -347.98259 -347.98259 -0.00016755318 -0.0087622982 -0.0074554766 0.015715115 -347.98259 0 1664700 -347.98259 -347.98259 4.9657138e-06 -0.00040324065 -0.00042743536 0.00084557315 -347.98259 0 1664747 -347.98259 -347.98259 4.5693552e-07 -0.00028000156 0.00028413189 -2.7595234e-06 -347.98259 0 Loop time of 25.4209 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.979287567 -347.982587734 -347.982587734 Force two-norm initial, final = 1.02477 5.42205e-07 Force max component initial, final = 0.872823 3.47882e-07 Final line search alpha, max atom move = 1 3.47882e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.211 | 23.211 | 23.211 | 0.0 | 91.31 Neigh | 0.63379 | 0.63379 | 0.63379 | 0.0 | 2.49 Comm | 0.43365 | 0.43365 | 0.43365 | 0.0 | 1.71 Output | 0.061544 | 0.061544 | 0.061544 | 0.0 | 0.24 Modify | 0.018183 | 0.018183 | 0.018183 | 0.0 | 0.07 Other | | 1.063 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 1664747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664747 -348.06546 -348.06546 -137.11962 308.11057 -138.33806 -581.13138 -348.06546 0 1664800 -348.06762 -348.06762 -9.8226188 -39.145541 -4.8582153 14.5359 -348.06762 0 1664900 -348.06769 -348.06769 -1.0727239 -3.4567418 -4.5175783 4.7561484 -348.06769 0 1665000 -348.0677 -348.0677 4.6765098 6.2898643 5.3400146 2.3996504 -348.0677 0 1665100 -348.0677 -348.0677 0.77114472 1.4982021 0.64829663 0.16693548 -348.0677 0 1665200 -348.0677 -348.0677 -0.034529348 -0.078321573 0.086219567 -0.11148604 -348.0677 0 1665300 -348.0677 -348.0677 0.0084572729 -0.0042682288 0.013327149 0.016312898 -348.0677 0 1665400 -348.0677 -348.0677 -0.0016192404 -0.0032101286 -0.0022810018 0.00063340911 -348.0677 0 1665500 -348.0677 -348.0677 -6.9244113e-06 -6.296033e-05 -7.4976742e-05 0.00011716384 -348.0677 0 1665548 -348.0677 -348.0677 1.8403864e-08 1.1763087e-06 1.5053122e-07 -1.2716283e-06 -348.0677 0 Loop time of 28.1555 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.065463348 -348.067698932 -348.067698932 Force two-norm initial, final = 0.848548 2.57803e-09 Force max component initial, final = 0.711418 1.55691e-09 Final line search alpha, max atom move = 1 1.55691e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.63 | 24.63 | 24.63 | 0.0 | 87.48 Neigh | 1.9333 | 1.9333 | 1.9333 | 0.0 | 6.87 Comm | 0.40679 | 0.40679 | 0.40679 | 0.0 | 1.44 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.01 Other | | 1.183 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 Neighbor list builds = 206 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 : 1665548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665548 -348.12209 -348.12209 -89.232725 231.25041 -118.28197 -380.66661 -348.12209 0 1665600 -348.12304 -348.12304 -42.932362 -56.447916 -84.200475 11.851306 -348.12304 0 1665700 -348.12308 -348.12308 0.2375078 -2.332485 -0.52814298 3.5731514 -348.12308 0 1665800 -348.12308 -348.12308 -0.47205185 -0.9857336 -0.49494881 0.064526859 -348.12308 0 1665900 -348.12308 -348.12308 -0.20729573 -0.41585527 -0.37508907 0.16905716 -348.12308 0 1666000 -348.12308 -348.12308 -0.026465589 0.10094159 -0.081130534 -0.099207828 -348.12308 0 1666100 -348.12308 -348.12308 0.0069467752 0.007661404 0.0049936151 0.0081853066 -348.12308 0 1666200 -348.12308 -348.12308 0.001143299 -0.0051074002 -0.0047002239 0.013237521 -348.12308 0 1666266 -348.12308 -348.12308 0.001666788 0.00085706564 0.00024165924 0.0039016392 -348.12308 0 Loop time of 23.8951 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.122090487 -348.123084046 -348.123084046 Force two-norm initial, final = 0.580622 7.0919e-06 Force max component initial, final = 0.465939 4.77603e-06 Final line search alpha, max atom move = 1 4.77603e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 91.85 Neigh | 0.5591 | 0.5591 | 0.5591 | 0.0 | 2.34 Comm | 0.34213 | 0.34213 | 0.34213 | 0.0 | 1.43 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.01 Other | | 1.045 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 1666266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666266 -348.14047 -348.14047 -26.951234 129.07232 -89.996297 -119.92973 -348.14047 0 1666300 -348.1406 -348.1406 14.703008 23.971616 -9.6934895 29.830897 -348.1406 0 1666400 -348.14061 -348.14061 1.4109857 -2.192929 4.5104158 1.9154703 -348.14061 0 1666500 -348.14062 -348.14062 0.0041313211 -0.7481026 -1.4588818 2.2193783 -348.14062 0 1666600 -348.14062 -348.14062 0.032740742 0.96038981 -0.9776375 0.11546992 -348.14062 0 1666700 -348.14062 -348.14062 0.11106272 0.56031019 -0.12920387 -0.097918172 -348.14062 0 1666800 -348.14062 -348.14062 -0.12554955 -0.018935923 -0.022792386 -0.33492033 -348.14062 0 1666900 -348.14062 -348.14062 -0.064956346 -0.073949089 -0.051757179 -0.06916277 -348.14062 0 1666979 -348.14062 -348.14062 0.02055627 0.01007591 0.017524403 0.034068496 -348.14062 0 Loop time of 23.367 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.14046846 -348.140615557 -348.140615557 Force two-norm initial, final = 0.24767 5.21277e-05 Force max component initial, final = 0.15797 4.16973e-05 Final line search alpha, max atom move = 1 4.16973e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 93.29 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 0.82 Comm | 0.35434 | 0.35434 | 0.35434 | 0.0 | 1.52 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 1.02 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666979 -348.11638 -348.11638 38.734833 9.7668004 -56.402026 162.83972 -348.11638 0 1667000 -348.11657 -348.11657 -21.127319 -47.67684 -9.9677481 -5.7373679 -348.11657 0 1667100 -348.11659 -348.11659 -1.9219203 1.2087541 -2.8850252 -4.0894898 -348.11659 0 1667200 -348.11659 -348.11659 -0.031965186 -1.8673941 1.6336657 0.13783287 -348.11659 0 1667300 -348.1166 -348.1166 1.9008831 3.0311565 1.477695 1.1937977 -348.1166 0 1667400 -348.1166 -348.1166 -0.0032312755 0.083942369 -0.010559922 -0.083076274 -348.1166 0 1667500 -348.1166 -348.1166 -0.020592634 0.040473067 0.02424804 -0.12649901 -348.1166 0 1667600 -348.1166 -348.1166 -0.047311976 0.0058262037 0.0027151423 -0.15047728 -348.1166 0 1667700 -348.1166 -348.1166 -0.051829186 -0.028706508 -0.13298808 0.0062070301 -348.1166 0 1667800 -348.1166 -348.1166 0.0017229674 -0.003380575 0.0063095708 0.0022399064 -348.1166 0 1667900 -348.1166 -348.1166 -0.0046015174 0.0094496508 -0.0015713325 -0.02168287 -348.1166 0 1668000 -348.1166 -348.1166 -0.0010229717 -5.0894797e-05 -0.0043717464 0.0013537261 -348.1166 0 1668100 -348.1166 -348.1166 -8.1133022e-06 -1.1864079e-05 -4.223549e-06 -8.2522781e-06 -348.1166 0 1668200 -348.1166 -348.1166 2.1605191e-08 2.1300837e-08 1.9210883e-08 2.4303853e-08 -348.1166 0 1668285 -348.1166 -348.1166 -1.0356097e-09 -7.5892864e-09 2.8114583e-09 1.6709989e-09 -348.1166 0 Loop time of 42.6986 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.116383181 -348.116595385 -348.116595385 Force two-norm initial, final = 0.221372 1.34192e-11 Force max component initial, final = 0.199292 9.2886e-12 Final line search alpha, max atom move = 1 9.2886e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.62 | 39.62 | 39.62 | 0.0 | 92.79 Neigh | 0.38548 | 0.38548 | 0.38548 | 0.0 | 0.90 Comm | 0.7333 | 0.7333 | 0.7333 | 0.0 | 1.72 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.0032253 | 0.0032253 | 0.0032253 | 0.0 | 0.01 Other | | 1.956 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 1668285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668285 -348.05157 -348.05157 105.9273 -109.65101 -18.998833 446.43176 -348.05157 0 1668300 -348.05264 -348.05264 -7.9103868 -8.9839349 6.2133643 -20.96059 -348.05264 0 1668400 -348.05284 -348.05284 3.023255 2.5403023 8.6065111 -2.0770486 -348.05284 0 1668500 -348.05285 -348.05285 0.1007015 0.005898146 0.73501499 -0.43880865 -348.05285 0 1668600 -348.05285 -348.05285 0.73682946 -0.98231688 2.8192929 0.37351239 -348.05285 0 1668700 -348.05285 -348.05285 0.00047178769 0.020553448 0.0069113697 -0.026049454 -348.05285 0 1668800 -348.05285 -348.05285 -0.0400784 -0.048594317 -0.056846882 -0.014794001 -348.05285 0 1668900 -348.05285 -348.05285 0.0019889919 0.0002936583 0.0250128 -0.019339482 -348.05285 0 1669000 -348.05285 -348.05285 -1.9581688e-05 0.003372886 -0.0014645993 -0.0019670318 -348.05285 0 1669100 -348.05285 -348.05285 -8.4281234e-07 -1.2541259e-06 -8.6696966e-07 -4.0734144e-07 -348.05285 0 1669200 -348.05285 -348.05285 7.6168533e-09 -2.6145507e-08 3.2147808e-08 1.6848259e-08 -348.05285 0 1669262 -348.05285 -348.05285 -2.5305924e-09 -3.804934e-09 -9.3070642e-10 -2.8561368e-09 -348.05285 0 Loop time of 32.508 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.05157097 -348.052847242 -348.052847242 Force two-norm initial, final = 0.586171 7.56754e-12 Force max component initial, final = 0.546389 4.6579e-12 Final line search alpha, max atom move = 1 4.6579e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.919 | 29.919 | 29.919 | 0.0 | 92.04 Neigh | 0.83865 | 0.83865 | 0.83865 | 0.0 | 2.58 Comm | 0.4541 | 0.4541 | 0.4541 | 0.0 | 1.40 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.06 Modify | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.01 Other | | 1.273 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1669262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669262 -347.95328 -347.95328 164.63351 -214.22082 14.384563 693.73678 -347.95328 0 1669300 -347.95607 -347.95607 4.4287039 -6.2826308 11.582997 7.9857459 -347.95607 0 1669400 -347.9562 -347.9562 -0.88171743 -0.62485689 -0.36793271 -1.6523627 -347.9562 0 1669500 -347.9562 -347.9562 0.28866302 1.237891 -0.57122055 0.1993186 -347.9562 0 1669600 -347.9562 -347.9562 0.58504689 0.42043584 0.71356974 0.62113509 -347.9562 0 1669700 -347.9562 -347.9562 -0.0050864064 -0.027256524 0.038477786 -0.026480481 -347.9562 0 1669800 -347.9562 -347.9562 0.22674707 0.26275028 0.23425137 0.18323957 -347.9562 0 1669900 -347.9562 -347.9562 -0.14338944 -0.17522014 -0.25664167 0.001693488 -347.9562 0 1670000 -347.9562 -347.9562 0.12377537 0.12258411 0.18440852 0.06433349 -347.9562 0 1670100 -347.9562 -347.9562 0.026729511 -0.015355219 -0.0060451528 0.10158891 -347.9562 0 1670139 -347.9562 -347.9562 0.053289945 0.079780518 0.082302794 -0.0022134756 -347.9562 0 Loop time of 29.371 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.953276978 -347.956204941 -347.956204941 Force two-norm initial, final = 0.92282 0.00014123 Force max component initial, final = 0.849161 0.000100754 Final line search alpha, max atom move = 1 0.000100754 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.882 | 26.882 | 26.882 | 0.0 | 91.53 Neigh | 0.75602 | 0.75602 | 0.75602 | 0.0 | 2.57 Comm | 0.46104 | 0.46104 | 0.46104 | 0.0 | 1.57 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.08 Other | | 1.249 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670139 -347.83213 -347.83213 204.05226 -296.79437 41.114725 867.83643 -347.83213 0 1670200 -347.8365 -347.8365 -57.773323 -100.69099 21.612484 -94.241459 -347.8365 0 1670300 -347.83661 -347.83661 0.59205469 1.6955509 -0.50212427 0.58273743 -347.83661 0 1670400 -347.83661 -347.83661 -0.21958002 1.9494129 -0.52368213 -2.0844708 -347.83661 0 1670500 -347.83661 -347.83661 0.28299921 0.79498694 -0.091489035 0.14549972 -347.83661 0 1670600 -347.83661 -347.83661 0.037938338 0.41744729 -0.060171424 -0.24346085 -347.83661 0 1670700 -347.83661 -347.83661 -0.14890096 -0.13576878 0.0067113642 -0.31764545 -347.83661 0 1670800 -347.83661 -347.83661 -0.021923481 -0.12263556 -0.10728032 0.16414543 -347.83661 0 1670900 -347.83661 -347.83661 -0.055901531 0.079125092 -0.076276763 -0.17055292 -347.83661 0 1671000 -347.83661 -347.83661 -0.055001836 -0.06510341 -0.10576831 0.0058662127 -347.83661 0 1671100 -347.83661 -347.83661 -0.021261785 -0.031253307 -0.01579191 -0.016740136 -347.83661 0 1671200 -347.83661 -347.83661 0.0093059518 0.0095693797 0.015158642 0.0031898337 -347.83661 0 1671229 -347.83661 -347.83661 0.0035909127 0.0026106549 0.0049366082 0.003225475 -347.83661 0 Loop time of 36.1133 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.832129212 -347.836614706 -347.836614706 Force two-norm initial, final = 1.16577 8.43128e-06 Force max component initial, final = 1.06245 6.04452e-06 Final line search alpha, max atom move = 1 6.04452e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.011 | 33.011 | 33.011 | 0.0 | 91.41 Neigh | 0.90079 | 0.90079 | 0.90079 | 0.0 | 2.49 Comm | 0.56155 | 0.56155 | 0.56155 | 0.0 | 1.55 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.043235 | 0.043235 | 0.043235 | 0.0 | 0.12 Other | | 1.596 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1671229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671229 -347.69949 -347.69949 227.10756 -350.76736 60.068438 972.0216 -347.69949 0 1671300 -347.70484 -347.70484 14.123686 -9.1125302 22.919681 28.563907 -347.70484 0 1671400 -347.70495 -347.70495 1.5882312 0.61278316 3.0251864 1.126724 -347.70495 0 1671500 -347.70495 -347.70495 -0.4324692 0.80326762 -0.99251549 -1.1081597 -347.70495 0 1671600 -347.70495 -347.70495 0.06260965 -0.0011249436 0.18568556 0.0032683335 -347.70495 0 1671700 -347.70495 -347.70495 0.51389903 0.3143934 0.87321674 0.35408695 -347.70495 0 1671800 -347.70495 -347.70495 -0.19885742 -0.16438788 -0.32790206 -0.10428231 -347.70495 0 1671900 -347.70495 -347.70495 0.01332986 0.086847032 -0.13728132 0.090423867 -347.70495 0 1672000 -347.70495 -347.70495 0.027128014 0.0193739 0.055312357 0.006697786 -347.70495 0 1672034 -347.70495 -347.70495 0.0002440092 -0.0014096423 0.0033407457 -0.0011990758 -347.70495 0 Loop time of 26.977 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.699490118 -347.704949168 -347.704949168 Force two-norm initial, final = 1.31316 9.20587e-06 Force max component initial, final = 1.19027 4.09146e-06 Final line search alpha, max atom move = 1 4.09146e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.513 | 24.513 | 24.513 | 0.0 | 90.87 Neigh | 0.95619 | 0.95619 | 0.95619 | 0.0 | 3.54 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.04 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022102 | 0.022102 | 0.022102 | 0.0 | 0.08 Other | | 1.205 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 104 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 : 1672034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672034 -347.56557 -347.56557 234.294 -371.0095 69.867227 1004.0243 -347.56557 0 1672100 -347.57111 -347.57111 -2.8192892 -0.72958342 -8.4725927 0.74430849 -347.57111 0 1672200 -347.57123 -347.57123 -2.8990949 -7.3808504 -0.65523379 -0.66120039 -347.57123 0 1672300 -347.57123 -347.57123 1.2543891 2.2843607 0.49670815 0.98209828 -347.57123 0 1672400 -347.57123 -347.57123 0.21242695 0.23387181 0.085464987 0.31794404 -347.57123 0 1672500 -347.57123 -347.57123 -0.22508195 0.083618152 -0.54938981 -0.2094742 -347.57123 0 1672600 -347.57123 -347.57123 0.12143356 0.109287 0.16453673 0.090476952 -347.57123 0 1672700 -347.57123 -347.57123 0.058966175 -0.0088960662 0.024720957 0.16107363 -347.57123 0 1672800 -347.57123 -347.57123 0.010936491 0.026153897 0.022629239 -0.015973662 -347.57123 0 1672900 -347.57123 -347.57123 -0.0031784057 0.0009137363 0.00081825262 -0.011267206 -347.57123 0 1673000 -347.57123 -347.57123 -1.9287531e-06 -3.7540154e-07 -1.6940335e-06 -3.7168242e-06 -347.57123 0 1673100 -347.57123 -347.57123 -7.5487507e-08 -1.3291148e-07 -3.5734181e-09 -8.9977623e-08 -347.57123 0 1673149 -347.57123 -347.57123 6.1638195e-09 6.0562982e-09 4.2499244e-09 8.185236e-09 -347.57123 0 Loop time of 36.6847 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.565570433 -347.571228935 -347.571228935 Force two-norm initial, final = 1.3598 2.36376e-11 Force max component initial, final = 1.22977 1.00242e-11 Final line search alpha, max atom move = 1 1.00242e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.914 | 33.914 | 33.914 | 0.0 | 92.45 Neigh | 0.5942 | 0.5942 | 0.5942 | 0.0 | 1.62 Comm | 0.6057 | 0.6057 | 0.6057 | 0.0 | 1.65 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.01872 | 0.01872 | 0.01872 | 0.0 | 0.05 Other | | 1.552 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1673149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673149 -347.43856 -347.43856 223.20064 -366.87386 70.771429 965.70434 -347.43856 0 1673200 -347.44346 -347.44346 -54.520955 -24.847991 -65.607225 -73.107648 -347.44346 0 1673300 -347.4437 -347.4437 42.145205 28.973908 39.413216 58.048491 -347.4437 0 1673400 -347.44371 -347.44371 -0.90867019 1.3256436 -4.3632173 0.31156314 -347.44371 0 1673500 -347.44371 -347.44371 0.11398616 0.24096128 0.17300447 -0.072007268 -347.44371 0 1673600 -347.44371 -347.44371 0.075262264 0.16160474 0.22364291 -0.15946086 -347.44371 0 1673700 -347.44371 -347.44371 0.1127559 -0.0071439896 0.022220436 0.32319126 -347.44371 0 1673800 -347.44371 -347.44371 0.15044187 0.11162289 0.28911616 0.050586552 -347.44371 0 1673900 -347.44371 -347.44371 0.018918132 0.066464782 -0.14351976 0.13380937 -347.44371 0 1673948 -347.44371 -347.44371 -0.0075060803 -0.0093134415 0.0068910656 -0.020095865 -347.44371 0 Loop time of 26.7923 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.438559251 -347.443710693 -347.443710693 Force two-norm initial, final = 1.31215 2.88263e-05 Force max component initial, final = 1.18315 2.46178e-05 Final line search alpha, max atom move = 1 2.46178e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.1 | 24.1 | 24.1 | 0.0 | 89.95 Neigh | 0.8281 | 0.8281 | 0.8281 | 0.0 | 3.09 Comm | 0.54823 | 0.54823 | 0.54823 | 0.0 | 2.05 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0018859 | 0.0018859 | 0.0018859 | 0.0 | 0.01 Other | | 1.314 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 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 = 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 : 1673948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673948 -347.32457 -347.32457 203.49583 -335.89453 66.728705 879.6533 -347.32457 0 1674000 -347.32861 -347.32861 2.5159568 2.2437141 9.0243636 -3.7202073 -347.32861 0 1674100 -347.32877 -347.32877 0.52233949 0.83343376 -1.0980598 1.8316445 -347.32877 0 1674200 -347.32877 -347.32877 0.28601543 0.7383858 0.17177025 -0.052109769 -347.32877 0 1674300 -347.32877 -347.32877 0.029766918 0.027310295 -0.017026671 0.07901713 -347.32877 0 1674400 -347.32877 -347.32877 -0.071716467 -0.12475973 0.012432772 -0.10282245 -347.32877 0 1674500 -347.32877 -347.32877 0.0035060204 -0.017010136 -0.0086132823 0.036141479 -347.32877 0 1674600 -347.32877 -347.32877 -0.0009134877 -0.00098152233 0.00049776508 -0.0022567058 -347.32877 0 1674700 -347.32877 -347.32877 2.0494685e-05 -0.00091328964 -0.00045383828 0.001428612 -347.32877 0 1674709 -347.32877 -347.32877 3.337325e-07 2.8570473e-06 9.8083185e-07 -2.8366817e-06 -347.32877 0 Loop time of 25.6696 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.324567535 -347.328770453 -347.328770453 Force two-norm initial, final = 1.19572 7.23759e-08 Force max component initial, final = 1.07801 1.26096e-08 Final line search alpha, max atom move = 1 1.26096e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.207 | 23.207 | 23.207 | 0.0 | 90.41 Neigh | 0.87591 | 0.87591 | 0.87591 | 0.0 | 3.41 Comm | 0.47694 | 0.47694 | 0.47694 | 0.0 | 1.86 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022496 | 0.022496 | 0.022496 | 0.0 | 0.09 Other | | 1.087 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7846 ave 7846 max 7846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 1674709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674709 -347.22796 -347.22796 172.87657 -292.12947 58.438433 752.32074 -347.22796 0 1674800 -347.23101 -347.23101 -2.2839089 -17.57796 -3.684715 14.410949 -347.23101 0 1674900 -347.23101 -347.23101 0.15869313 -2.5212344 2.9074394 0.089874307 -347.23101 0 1675000 -347.23101 -347.23101 -0.16929684 -0.13760558 -0.73346908 0.36318415 -347.23101 0 1675100 -347.23101 -347.23101 -0.00038836495 0.010979657 -0.012331735 0.00018698227 -347.23101 0 1675200 -347.23101 -347.23101 -0.007140612 -0.012357439 -0.017408568 0.0083441707 -347.23101 0 1675279 -347.23101 -347.23101 -0.0025266124 0.0027734252 0.0011419923 -0.011495255 -347.23101 0 Loop time of 19.1756 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.227964818 -347.231012693 -347.231012693 Force two-norm initial, final = 1.02465 1.73413e-05 Force max component initial, final = 0.92219 1.40897e-05 Final line search alpha, max atom move = 1 1.40897e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.257 | 17.257 | 17.257 | 0.0 | 90.00 Neigh | 0.60261 | 0.60261 | 0.60261 | 0.0 | 3.14 Comm | 0.49301 | 0.49301 | 0.49301 | 0.0 | 2.57 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.8207 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1675279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675279 -347.15166 -347.15166 139.24979 -229.90586 47.802496 599.85274 -347.15166 0 1675300 -347.15335 -347.15335 -61.255285 58.298247 -126.2356 -115.8285 -347.15335 0 1675400 -347.15358 -347.15358 0.29709045 0.85850501 -0.17658084 0.2093472 -347.15358 0 1675500 -347.15358 -347.15358 -1.0373277 -2.4588494 -0.41298158 -0.24015214 -347.15358 0 1675600 -347.15358 -347.15358 0.55226642 1.7923443 0.50023629 -0.63578131 -347.15358 0 1675700 -347.15358 -347.15358 -0.02431073 -0.016826706 -0.0063545741 -0.049750911 -347.15358 0 1675800 -347.15358 -347.15358 0.00046926016 1.0825736e-05 0.0014594387 -6.2483958e-05 -347.15358 0 1675900 -347.15358 -347.15358 -0.0031558765 -0.0043442204 -0.0025153989 -0.0026080102 -347.15358 0 1676000 -347.15358 -347.15358 -1.4092303e-07 4.679503e-06 -6.2966463e-06 1.1943742e-06 -347.15358 0 1676066 -347.15358 -347.15358 -1.4002479e-07 -1.3511675e-07 -1.7024506e-07 -1.1471256e-07 -347.15358 0 Loop time of 26.1201 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.151657487 -347.153581908 -347.153581908 Force two-norm initial, final = 0.815596 3.07128e-10 Force max component initial, final = 0.735453 2.08754e-10 Final line search alpha, max atom move = 1 2.08754e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.863 | 23.863 | 23.863 | 0.0 | 91.36 Neigh | 0.66011 | 0.66011 | 0.66011 | 0.0 | 2.53 Comm | 0.35798 | 0.35798 | 0.35798 | 0.0 | 1.37 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.236 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1676066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676066 -347.09759 -347.09759 98.467335 -163.91175 34.332385 424.98137 -347.09759 0 1676100 -347.09849 -347.09849 28.21723 59.896958 9.1266375 15.628094 -347.09849 0 1676200 -347.09856 -347.09856 5.5505801 -13.301421 17.44917 12.503991 -347.09856 0 1676300 -347.09856 -347.09856 -0.5791754 -0.73812083 -0.98188704 -0.017518323 -347.09856 0 1676400 -347.09856 -347.09856 -0.84974689 -0.78496467 -0.98283304 -0.78144296 -347.09856 0 1676500 -347.09856 -347.09856 0.22324554 0.12114572 0.35472862 0.19386227 -347.09856 0 1676600 -347.09856 -347.09856 0.027863898 -0.12965309 -0.026187826 0.23943261 -347.09856 0 1676700 -347.09856 -347.09856 0.028409607 0.019525925 0.037834163 0.027868734 -347.09856 0 1676800 -347.09856 -347.09856 -0.00098961965 0.0033112664 -0.0023785941 -0.0039015312 -347.09856 0 1676900 -347.09856 -347.09856 0.00038417747 6.3918853e-06 -0.00028761641 0.0014337569 -347.09856 0 1677000 -347.09856 -347.09856 2.7957658e-07 -9.3832872e-06 1.6563986e-05 -6.3419691e-06 -347.09856 0 1677100 -347.09856 -347.09856 1.0013295e-07 1.660295e-06 -2.3081075e-08 -1.3368151e-06 -347.09856 0 1677200 -347.09856 -347.09856 -2.9360898e-08 2.5425467e-08 -1.0696788e-07 -6.5402775e-09 -347.09856 0 1677300 -347.09856 -347.09856 3.3680966e-09 3.3138809e-09 -1.7333597e-09 8.5237687e-09 -347.09856 0 1677301 -347.09856 -347.09856 -2.8981098e-09 -4.2575952e-09 -7.7995301e-11 -4.3587388e-09 -347.09856 0 Loop time of 41.0676 on 1 procs for 1235 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.097588548 -347.098564929 -347.098564929 Force two-norm initial, final = 0.578495 1.15472e-11 Force max component initial, final = 0.521142 5.34479e-12 Final line search alpha, max atom move = 1 5.34479e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.707 | 37.707 | 37.707 | 0.0 | 91.82 Neigh | 0.78382 | 0.78382 | 0.78382 | 0.0 | 1.91 Comm | 0.62447 | 0.62447 | 0.62447 | 0.0 | 1.52 Output | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.00 Modify | 0.060542 | 0.060542 | 0.060542 | 0.0 | 0.15 Other | | 1.891 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677301 -347.06689 -347.06689 56.180517 -93.197476 19.374247 242.36478 -347.06689 0 1677400 -347.06722 -347.06722 1.1265657 2.5808817 -5.0356955 5.834511 -347.06722 0 1677500 -347.06722 -347.06722 -0.95416006 0.1257405 -2.5270129 -0.46120776 -347.06722 0 1677600 -347.06722 -347.06722 -0.0079997983 0.2876521 -0.21588051 -0.095770983 -347.06722 0 1677700 -347.06722 -347.06722 -0.02721985 -0.0086070487 -0.017350561 -0.055701939 -347.06722 0 1677800 -347.06722 -347.06722 -0.0065967813 0.00056309482 -0.011764127 -0.0085893121 -347.06722 0 1677843 -347.06722 -347.06722 0.0079639821 0.002856903 0.010576936 0.010458107 -347.06722 0 Loop time of 17.9744 on 1 procs for 542 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.066889308 -347.067217036 -347.067217036 Force two-norm initial, final = 0.330042 2.13332e-05 Force max component initial, final = 0.297242 1.29725e-05 Final line search alpha, max atom move = 1 1.29725e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 91.56 Neigh | 0.28822 | 0.28822 | 0.28822 | 0.0 | 1.60 Comm | 0.422 | 0.422 | 0.422 | 0.0 | 2.35 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 0.8046 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1677843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677843 -347.06014 -347.06014 11.980561 -22.201703 3.7992664 54.344119 -347.06014 0 1677900 -347.06017 -347.06017 -2.4254123 -3.4144695 2.5655022 -6.4272696 -347.06017 0 1678000 -347.06017 -347.06017 -0.25340119 -0.54850999 -0.93733148 0.72563791 -347.06017 0 1678100 -347.06017 -347.06017 -0.091950195 -0.77048636 -0.43208645 0.92672223 -347.06017 0 1678200 -347.06017 -347.06017 0.027796723 0.014533091 0.020899929 0.047957149 -347.06017 0 1678300 -347.06017 -347.06017 -0.042675254 -0.01359132 -0.032408772 -0.08202567 -347.06017 0 1678400 -347.06017 -347.06017 0.00089747509 -8.9824289e-05 0.00068898972 0.0020932598 -347.06017 0 1678500 -347.06017 -347.06017 -1.6001665e-05 -2.2004581e-05 -9.8576527e-06 -1.614276e-05 -347.06017 0 1678600 -347.06017 -347.06017 1.2614708e-07 1.4671491e-07 -1.3204272e-08 2.449306e-07 -347.06017 0 1678618 -347.06017 -347.06017 7.9420155e-09 6.671533e-09 1.0141634e-08 7.012879e-09 -347.06017 0 Loop time of 25.2762 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.060143454 -347.060174242 -347.060174242 Force two-norm initial, final = 0.0765241 2.66165e-11 Force max component initial, final = 0.0666539 1.2439e-11 Final line search alpha, max atom move = 1 1.2439e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 93.33 Neigh | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.56 Comm | 0.40825 | 0.40825 | 0.40825 | 0.0 | 1.62 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.09 Other | | 1.115 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1678618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678618 -347.07745 -347.07745 -29.649985 52.561252 -9.9289359 -131.58227 -347.07745 0 1678700 -347.07756 -347.07756 1.9492947 3.3468052 2.3473677 0.15371112 -347.07756 0 1678800 -347.07756 -347.07756 -5.038968 -7.2177893 -5.7508178 -2.1482969 -347.07756 0 1678900 -347.07756 -347.07756 -0.1164101 0.3593218 0.49982937 -1.2083815 -347.07756 0 1679000 -347.07756 -347.07756 -0.75658465 -2.0072045 -0.62254656 0.35999707 -347.07756 0 1679100 -347.07756 -347.07756 -0.20741697 0.018209488 -0.28980007 -0.35066033 -347.07756 0 1679200 -347.07756 -347.07756 -0.055115268 -0.033469735 -0.11193221 -0.019943859 -347.07756 0 1679300 -347.07756 -347.07756 -0.010101192 -0.0061858657 -0.013595568 -0.010522142 -347.07756 0 1679400 -347.07756 -347.07756 1.7584379e-06 0.00019033797 -9.0164615e-05 -9.4898038e-05 -347.07756 0 1679500 -347.07756 -347.07756 -1.3361533e-07 -1.4871505e-07 -1.6291091e-07 -8.9220028e-08 -347.07756 0 1679559 -347.07756 -347.07756 2.4379111e-09 1.084512e-08 -1.0548774e-08 7.0173872e-09 -347.07756 0 Loop time of 30.8826 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.077454202 -347.077563113 -347.077563113 Force two-norm initial, final = 0.180576 2.32605e-11 Force max component initial, final = 0.16139 1.33011e-11 Final line search alpha, max atom move = 1 1.33011e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.849 | 28.849 | 28.849 | 0.0 | 93.42 Neigh | 0.21619 | 0.21619 | 0.21619 | 0.0 | 0.70 Comm | 0.5671 | 0.5671 | 0.5671 | 0.0 | 1.84 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.01 Other | | 1.247 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51956 ave 51956 max 51956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51956 Ave neighs/atom = 447.897 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 : 1679559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679559 -347.11849 -347.11849 -72.014782 120.60071 -23.943537 -312.70152 -347.11849 0 1679600 -347.119 -347.119 -4.3231228 13.475902 -22.020532 -4.4247379 -347.119 0 1679700 -347.11904 -347.11904 1.7708914 -6.7371248 4.4081398 7.6416591 -347.11904 0 1679800 -347.11904 -347.11904 -1.4894658 -1.7161145 -1.7544627 -0.99782032 -347.11904 0 1679900 -347.11904 -347.11904 -0.71527534 -0.83701732 0.064191528 -1.3730002 -347.11904 0 1680000 -347.11904 -347.11904 0.0026306745 -0.12965319 -0.03409645 0.17164166 -347.11904 0 1680100 -347.11904 -347.11904 -0.0036002976 -0.0013800121 -0.00026239275 -0.0091584881 -347.11904 0 1680200 -347.11904 -347.11904 4.3537659e-06 0.00024189331 -8.7009201e-05 -0.00014182282 -347.11904 0 1680300 -347.11904 -347.11904 2.5376968e-05 2.5410858e-05 2.4711426e-05 2.6008619e-05 -347.11904 0 1680400 -347.11904 -347.11904 -2.6377465e-07 -2.2076213e-07 -3.4000765e-07 -2.3055416e-07 -347.11904 0 1680500 -347.11904 -347.11904 -6.6491367e-09 -1.1289242e-08 -5.4974711e-10 -8.1084212e-09 -347.11904 0 1680600 -347.11904 -347.11904 -1.1487668e-08 -6.6422958e-09 -3.3211046e-08 5.3903389e-09 -347.11904 0 1680700 -347.11904 -347.11904 -2.1208429e-08 -3.5051954e-08 -1.7141366e-08 -1.1431968e-08 -347.11904 0 1680779 -347.11904 -347.11904 1.2530128e-09 1.8902501e-09 2.1540465e-09 -2.8525827e-10 -347.11904 0 Loop time of 40.9499 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.118492722 -347.119042062 -347.119042062 Force two-norm initial, final = 0.425568 4.21611e-12 Force max component initial, final = 0.383524 2.64174e-12 Final line search alpha, max atom move = 1 2.64174e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.363 | 37.363 | 37.363 | 0.0 | 91.24 Neigh | 1.2576 | 1.2576 | 1.2576 | 0.0 | 3.07 Comm | 0.61127 | 0.61127 | 0.61127 | 0.0 | 1.49 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0035856 | 0.0035856 | 0.0035856 | 0.0 | 0.01 Other | | 1.714 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1680779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680779 -347.18241 -347.18241 -111.93544 185.31981 -37.981955 -483.14418 -347.18241 0 1680800 -347.18357 -347.18357 39.670165 34.151883 -54.191905 139.05052 -347.18357 0 1680900 -347.18371 -347.18371 -0.0773858 -0.65297401 0.36238823 0.058428379 -347.18371 0 1681000 -347.18372 -347.18372 1.0918253 1.1103206 0.63817673 1.5269785 -347.18372 0 1681100 -347.18372 -347.18372 0.66783525 1.1570367 1.2695896 -0.42312057 -347.18372 0 1681200 -347.18372 -347.18372 -0.32563232 -0.2412041 -1.0616228 0.32592991 -347.18372 0 1681300 -347.18372 -347.18372 -0.43029906 -0.5199831 -0.46601001 -0.30490406 -347.18372 0 1681400 -347.18372 -347.18372 -0.042844092 -0.069208364 -0.10517821 0.045854295 -347.18372 0 1681500 -347.18372 -347.18372 -0.099664369 -0.10983148 -0.056791327 -0.1323703 -347.18372 0 1681600 -347.18372 -347.18372 -0.00013439201 -0.00063838132 0.00040828249 -0.00017307719 -347.18372 0 1681700 -347.18372 -347.18372 -0.00016135537 -0.00011314307 -6.2879938e-05 -0.00030804311 -347.18372 0 1681800 -347.18372 -347.18372 -1.5711555e-07 3.8634031e-07 1.0423358e-07 -9.6192054e-07 -347.18372 0 1681892 -347.18372 -347.18372 -1.8200742e-07 -2.6516904e-07 -1.7113442e-07 -1.097188e-07 -347.18372 0 Loop time of 36.8873 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.182410859 -347.18371875 -347.18371875 Force two-norm initial, final = 0.656864 4.10799e-10 Force max component initial, final = 0.592513 3.25116e-10 Final line search alpha, max atom move = 1 3.25116e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.987 | 33.987 | 33.987 | 0.0 | 92.14 Neigh | 0.66764 | 0.66764 | 0.66764 | 0.0 | 1.81 Comm | 0.55505 | 0.55505 | 0.55505 | 0.0 | 1.50 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0032725 | 0.0032725 | 0.0032725 | 0.0 | 0.01 Other | | 1.674 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1681892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681892 -347.26773 -347.26773 -145.42562 245.48056 -47.713461 -634.04397 -347.26773 0 1681900 -347.26929 -347.26929 -24.717976 -35.967132 14.072695 -52.259492 -347.26929 0 1682000 -347.27002 -347.27002 2.5890417 2.5078082 4.7873911 0.47192579 -347.27002 0 1682100 -347.27002 -347.27002 0.43574586 1.0526268 -0.46197273 0.71658348 -347.27002 0 1682200 -347.27003 -347.27003 -0.36832555 -0.4153176 0.22314591 -0.91280497 -347.27003 0 1682300 -347.27003 -347.27003 -0.098641974 -0.041115195 -0.084618908 -0.17019182 -347.27003 0 1682400 -347.27003 -347.27003 -0.008609522 0.03324726 -0.021891703 -0.037184123 -347.27003 0 1682500 -347.27003 -347.27003 0.027579639 0.035265536 0.026040213 0.021433169 -347.27003 0 1682600 -347.27003 -347.27003 -0.014784168 0.00054768876 -0.024615747 -0.020284444 -347.27003 0 1682700 -347.27003 -347.27003 -4.5799505e-08 -1.6515456e-06 1.7911611e-06 -2.7701408e-07 -347.27003 0 1682800 -347.27003 -347.27003 3.9709255e-08 3.7469846e-08 5.0093977e-08 3.1563943e-08 -347.27003 0 1682855 -347.27003 -347.27003 2.2243242e-10 -4.7029107e-10 -3.5528488e-09 4.6904372e-09 -347.27003 0 Loop time of 32.1208 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.267732817 -347.27002513 -347.27002513 Force two-norm initial, final = 0.862963 1.15578e-11 Force max component initial, final = 0.777457 5.75174e-12 Final line search alpha, max atom move = 1 5.75174e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.969 | 28.969 | 28.969 | 0.0 | 90.19 Neigh | 0.94484 | 0.94484 | 0.94484 | 0.0 | 2.94 Comm | 0.51852 | 0.51852 | 0.51852 | 0.0 | 1.61 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.023201 | 0.023201 | 0.023201 | 0.0 | 0.07 Other | | 1.665 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 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 : 1682855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682855 -347.37208 -347.37208 -175.81665 293.97968 -57.391738 -764.03789 -347.37208 0 1682900 -347.37534 -347.37534 80.101936 21.268927 132.82271 86.214173 -347.37534 0 1683000 -347.37546 -347.37546 -1.4682029 -2.9898039 -1.3939694 -0.020835248 -347.37546 0 1683100 -347.37547 -347.37547 0.25016707 -0.95601019 1.1452318 0.56127962 -347.37547 0 1683200 -347.37547 -347.37547 1.3338774 0.32844965 2.2890212 1.3841613 -347.37547 0 1683300 -347.37547 -347.37547 0.23944088 0.041918793 -0.030293495 0.70669734 -347.37547 0 1683400 -347.37547 -347.37547 -0.084535591 -0.39372622 0.19268884 -0.052569392 -347.37547 0 1683500 -347.37547 -347.37547 -0.0022461472 -0.059118084 -0.011973068 0.06435271 -347.37547 0 1683600 -347.37547 -347.37547 0.03647278 0.054143149 0.082140551 -0.02686536 -347.37547 0 1683627 -347.37547 -347.37547 -0.035614499 -0.021544452 -0.06871248 -0.016586566 -347.37547 0 Loop time of 26.1292 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.372079058 -347.375468198 -347.375468198 Force two-norm initial, final = 1.03919 9.22594e-05 Force max component initial, final = 0.936675 8.42259e-05 Final line search alpha, max atom move = 1 8.42259e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.582 | 23.582 | 23.582 | 0.0 | 90.25 Neigh | 0.97769 | 0.97769 | 0.97769 | 0.0 | 3.74 Comm | 0.4387 | 0.4387 | 0.4387 | 0.0 | 1.68 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.002315 | 0.002315 | 0.002315 | 0.0 | 0.01 Other | | 1.129 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 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 : 1683627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683627 -347.49192 -347.49192 -200.081 326.20861 -63.590389 -862.86121 -347.49192 0 1683700 -347.49629 -347.49629 2.7135798 48.527843 -11.226617 -29.160486 -347.49629 0 1683800 -347.49634 -347.49634 0.075029237 0.04352038 0.045403351 0.13616398 -347.49634 0 1683900 -347.49634 -347.49634 -0.42050683 1.9100435 -1.5572975 -1.6142665 -347.49634 0 1684000 -347.49634 -347.49634 -0.44856617 -0.067763296 -0.10227455 -1.1756607 -347.49634 0 1684100 -347.49634 -347.49634 0.014351574 0.12114624 0.14042387 -0.21851539 -347.49634 0 1684200 -347.49634 -347.49634 0.0021455512 0.055012817 -0.089292165 0.040716002 -347.49634 0 1684300 -347.49634 -347.49634 0.034548977 0.0012553303 0.014924189 0.087467412 -347.49634 0 1684400 -347.49634 -347.49634 0.0010124682 0.00081631667 -0.0056726632 0.007893751 -347.49634 0 1684423 -347.49634 -347.49634 0.00085845917 -0.0026957947 -0.0055141341 0.010785306 -347.49634 0 Loop time of 26.6006 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.491917901 -347.496336252 -347.496336252 Force two-norm initial, final = 1.17129 1.77376e-05 Force max component initial, final = 1.05759 1.32207e-05 Final line search alpha, max atom move = 1 1.32207e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.381 | 24.381 | 24.381 | 0.0 | 91.66 Neigh | 0.57462 | 0.57462 | 0.57462 | 0.0 | 2.16 Comm | 0.51777 | 0.51777 | 0.51777 | 0.0 | 1.95 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.125 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52014 ave 52014 max 52014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52014 Ave neighs/atom = 448.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684423 -347.62219 -347.62219 -213.61855 344.18813 -65.476858 -919.56692 -347.62219 0 1684500 -347.62727 -347.62727 60.372486 43.561112 45.133205 92.423139 -347.62727 0 1684600 -347.62732 -347.62732 -9.574 -6.7304799 -8.9293069 -13.062213 -347.62732 0 1684700 -347.62733 -347.62733 1.1302239 0.82678501 0.94516834 1.6187185 -347.62733 0 1684800 -347.62733 -347.62733 -0.84301833 0.79953364 -2.2093253 -1.1192633 -347.62733 0 1684900 -347.62733 -347.62733 -0.59518535 -0.88225815 -0.64046066 -0.26283725 -347.62733 0 1685000 -347.62733 -347.62733 0.31167017 0.16894794 -0.023151784 0.78921435 -347.62733 0 1685100 -347.62733 -347.62733 -0.28471072 -0.28120584 -0.21849232 -0.35443399 -347.62733 0 1685200 -347.62733 -347.62733 0.036972765 0.017318351 -0.018405786 0.11200573 -347.62733 0 1685300 -347.62733 -347.62733 0.049061853 0.020744302 0.010958867 0.11548239 -347.62733 0 1685400 -347.62733 -347.62733 0.050361442 0.016637654 0.021895755 0.11255092 -347.62733 0 1685500 -347.62733 -347.62733 -0.0027232228 0.033553306 -0.012472194 -0.02925078 -347.62733 0 1685600 -347.62733 -347.62733 0.0049053721 0.020784351 -0.00051748566 -0.0055507486 -347.62733 0 1685700 -347.62733 -347.62733 -0.00047849304 -0.00053540187 -0.00071285577 -0.00018722148 -347.62733 0 1685779 -347.62733 -347.62733 0.00058911123 0.00058225613 0.00032802756 0.00085704999 -347.62733 0 Loop time of 45.8683 on 1 procs for 1356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.622185873 -347.627331859 -347.627331859 Force two-norm initial, final = 1.24708 1.33754e-06 Force max component initial, final = 1.1268 1.05033e-06 Final line search alpha, max atom move = 1 1.05033e-06 Iterations, force evaluations = 1356 2712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.309 | 41.309 | 41.309 | 0.0 | 90.06 Neigh | 1.6978 | 1.6978 | 1.6978 | 0.0 | 3.70 Comm | 1.0323 | 1.0323 | 1.0323 | 0.0 | 2.25 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.024006 | 0.024006 | 0.024006 | 0.0 | 0.05 Other | | 1.805 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 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 = 186 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 : 1685779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685779 -347.75592 -347.75592 -217.81378 338.19536 -62.028343 -929.60836 -347.75592 0 1685800 -347.76048 -347.76048 -58.828297 37.183898 3.1483666 -216.81716 -347.76048 0 1685900 -347.76125 -347.76125 13.67571 42.53495 -6.5183318 5.0105107 -347.76125 0 1686000 -347.76129 -347.76129 -0.96896654 -0.86668024 -1.3317881 -0.70843131 -347.76129 0 1686100 -347.76129 -347.76129 -0.67522136 -1.5652359 -0.62938311 0.16895488 -347.76129 0 1686200 -347.76129 -347.76129 0.47957892 0.6965192 0.41024311 0.33197447 -347.76129 0 1686300 -347.76129 -347.76129 0.054770685 -0.044952063 0.15053317 0.058730945 -347.76129 0 1686400 -347.76129 -347.76129 -0.3867441 -0.35402547 -0.51421584 -0.29199099 -347.76129 0 1686500 -347.76129 -347.76129 -0.12532629 0.30843182 -0.17731569 -0.50709499 -347.76129 0 1686600 -347.76129 -347.76129 0.0072066593 0.13848245 0.0368421 -0.15370457 -347.76129 0 1686700 -347.76129 -347.76129 0.13546296 0.092893798 0.04586481 0.26763026 -347.76129 0 1686800 -347.76129 -347.76129 0.25446371 0.29638993 0.3695923 0.097408893 -347.76129 0 1686900 -347.76129 -347.76129 0.023881823 -0.11995968 0.003091709 0.18851344 -347.76129 0 1687000 -347.76129 -347.76129 0.10791365 0.049772984 0.029513547 0.24445443 -347.76129 0 1687100 -347.76129 -347.76129 0.056590652 -0.00063679894 0.0085971978 0.16181156 -347.76129 0 1687200 -347.76129 -347.76129 0.034269428 -0.026186357 0.057735249 0.071259392 -347.76129 0 1687268 -347.76129 -347.76129 -0.031431225 -0.041116413 -0.0079602073 -0.045217054 -347.76129 0 Loop time of 51.6071 on 1 procs for 1489 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 = -347.755919733 -347.761288444 -347.761288444 Force two-norm initial, final = 1.25661 7.96753e-05 Force max component initial, final = 1.1388 5.54004e-05 Final line search alpha, max atom move = 1 5.54004e-05 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.74 | 47.74 | 47.74 | 0.0 | 92.51 Neigh | 0.86066 | 0.86066 | 0.86066 | 0.0 | 1.67 Comm | 0.67705 | 0.67705 | 0.67705 | 0.0 | 1.31 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.00 Modify | 0.024045 | 0.024045 | 0.024045 | 0.0 | 0.05 Other | | 2.305 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1687268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687268 -347.88424 -347.88424 -206.12364 309.17122 -48.579594 -878.96256 -347.88424 0 1687300 -347.88867 -347.88867 169.90904 82.895096 192.48735 234.34467 -347.88867 0 1687400 -347.88911 -347.88911 8.4430762 -1.1856061 17.29799 9.2168443 -347.88911 0 1687500 -347.88912 -347.88912 -0.31824891 0.16220253 0.1128482 -1.2297974 -347.88912 0 1687600 -347.88912 -347.88912 -0.0010575444 0.21701373 -0.25061088 0.030424517 -347.88912 0 1687700 -347.88912 -347.88912 0.054291522 0.10601405 0.053034476 0.0038260431 -347.88912 0 1687800 -347.88912 -347.88912 -0.050622147 -0.094473205 -0.11872982 0.061336581 -347.88912 0 1687900 -347.88912 -347.88912 -0.038121095 -0.070536949 -0.059882881 0.016056546 -347.88912 0 1688000 -347.88912 -347.88912 -0.011534761 0.0031899749 0.0053813501 -0.043175607 -347.88912 0 1688100 -347.88912 -347.88912 -0.02933227 -0.012590104 -0.012147216 -0.063259491 -347.88912 0 1688200 -347.88912 -347.88912 -0.0041785414 -0.00097948247 -0.00029385695 -0.011262285 -347.88912 0 1688257 -347.88912 -347.88912 0.0037854828 0.013073563 0.016891342 -0.018608456 -347.88912 0 Loop time of 35.0195 on 1 procs for 989 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 = -347.884235756 -347.889119094 -347.889119094 Force two-norm initial, final = 1.18349 3.57021e-05 Force max component initial, final = 1.07647 2.27936e-05 Final line search alpha, max atom move = 1 2.27936e-05 Iterations, force evaluations = 989 1977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.77 | 31.77 | 31.77 | 0.0 | 90.72 Neigh | 1.1682 | 1.1682 | 1.1682 | 0.0 | 3.34 Comm | 0.45187 | 0.45187 | 0.45187 | 0.0 | 1.29 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0026944 | 0.0026944 | 0.0026944 | 0.0 | 0.01 Other | | 1.626 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52131 ave 52131 max 52131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52131 Ave neighs/atom = 449.405 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 : 1688257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688257 -347.99659 -347.99659 -178.09281 251.23885 -28.253828 -757.26345 -347.99659 0 1688300 -348.00007 -348.00007 -23.939415 34.758813 -47.948169 -58.62889 -348.00007 0 1688400 -348.00027 -348.00027 -6.9997998 -0.18209689 -6.2145149 -14.602787 -348.00027 0 1688500 -348.00028 -348.00028 -1.8806143 -2.3973969 -2.6421727 -0.60227338 -348.00028 0 1688600 -348.00028 -348.00028 0.070200027 0.26278332 -0.83728986 0.78510662 -348.00028 0 1688700 -348.00029 -348.00029 -0.1129539 0.020347642 -0.34960623 -0.0096030964 -348.00029 0 1688800 -348.00029 -348.00029 -0.1933844 -0.14141968 -0.25509425 -0.18363927 -348.00029 0 1688900 -348.00029 -348.00029 0.015699173 -0.031998172 -0.012638324 0.091734016 -348.00029 0 1689000 -348.00029 -348.00029 0.063948632 -0.042384958 0.098188483 0.13604237 -348.00029 0 1689100 -348.00029 -348.00029 0.014056401 -0.0033419326 -0.0034266447 0.048937781 -348.00029 0 1689200 -348.00029 -348.00029 0.0059589156 0.0016697768 0.0012161866 0.014990783 -348.00029 0 1689300 -348.00029 -348.00029 -0.0052774528 -0.003386221 -0.006554901 -0.0058912363 -348.00029 0 1689303 -348.00029 -348.00029 -0.0015762707 -0.00091990317 -0.0016656016 -0.0021433073 -348.00029 0 Loop time of 37.319 on 1 procs for 1046 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 = -347.996586282 -348.000285139 -348.000285139 Force two-norm initial, final = 1.0137 4.11699e-06 Force max component initial, final = 0.927203 2.62468e-06 Final line search alpha, max atom move = 1 2.62468e-06 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.965 | 33.965 | 33.965 | 0.0 | 91.01 Neigh | 1.2675 | 1.2675 | 1.2675 | 0.0 | 3.40 Comm | 0.64846 | 0.64846 | 0.64846 | 0.0 | 1.74 Output | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.00 Modify | 0.0028224 | 0.0028224 | 0.0028224 | 0.0 | 0.01 Other | | 1.434 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689303 -348.08196 -348.08196 -136.67531 164.10578 -2.7371617 -571.39453 -348.08196 0 1689400 -348.08404 -348.08404 15.21425 -12.491977 39.416262 18.718464 -348.08404 0 1689500 -348.08408 -348.08408 -2.8762617 -5.1429175 -2.4980562 -0.98781135 -348.08408 0 1689600 -348.08409 -348.08409 -0.36168166 0.060094278 -0.50695672 -0.63818255 -348.08409 0 1689700 -348.08409 -348.08409 -0.0074245625 -0.21680795 -1.0906617 1.2851959 -348.08409 0 1689800 -348.08409 -348.08409 -0.0021569647 -0.026141319 -0.027763144 0.047433569 -348.08409 0 1689900 -348.08409 -348.08409 0.0040597134 -0.0050328077 0.0027885734 0.014423374 -348.08409 0 1690000 -348.08409 -348.08409 3.1505599e-05 -0.0017091008 0.0016583835 0.00014523408 -348.08409 0 1690100 -348.08409 -348.08409 0.0025836391 0.0014749433 -0.00086101636 0.0071369904 -348.08409 0 1690200 -348.08409 -348.08409 -0.0029811885 -0.0035612281 -0.00094815079 -0.0044341867 -348.08409 0 1690300 -348.08409 -348.08409 0.0016943418 0.0019993971 0.0019372549 0.0011463733 -348.08409 0 1690400 -348.08409 -348.08409 -0.00018461131 -0.00013557677 -0.00036518911 -5.3068063e-05 -348.08409 0 1690447 -348.08409 -348.08409 -2.8426928e-08 -8.1449667e-08 2.2692295e-08 -2.6523411e-08 -348.08409 0 Loop time of 40.8316 on 1 procs for 1144 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 = -348.081957896 -348.084087296 -348.084087296 Force two-norm initial, final = 0.755828 1.15086e-10 Force max component initial, final = 0.699479 9.96762e-11 Final line search alpha, max atom move = 1 9.96762e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.135 | 37.135 | 37.135 | 0.0 | 90.95 Neigh | 1.0979 | 1.0979 | 1.0979 | 0.0 | 2.69 Comm | 0.86877 | 0.86877 | 0.86877 | 0.0 | 2.13 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.023418 | 0.023418 | 0.023418 | 0.0 | 0.06 Other | | 1.706 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690447 -348.13088 -348.13088 -76.360811 58.323084 33.045514 -320.45103 -348.13088 0 1690500 -348.13155 -348.13155 -2.5185369 -13.261927 0.2153673 5.4909488 -348.13155 0 1690600 -348.13158 -348.13158 -4.4284898 -8.9631789 -11.445055 7.1227649 -348.13158 0 1690700 -348.13159 -348.13159 0.97481719 -0.30763493 1.4129236 1.8191629 -348.13159 0 1690800 -348.13159 -348.13159 0.05707109 -0.80610578 0.12369692 0.85362213 -348.13159 0 1690900 -348.13159 -348.13159 -0.054953324 -0.12600426 -0.10603854 0.06718283 -348.13159 0 1690954 -348.13159 -348.13159 0.040006126 -0.021148848 0.017554213 0.12361301 -348.13159 0 Loop time of 18.9116 on 1 procs for 507 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 = -348.130878315 -348.13158604 -348.13158604 Force two-norm initial, final = 0.417946 0.000157435 Force max component initial, final = 0.392223 0.000151309 Final line search alpha, max atom move = 1 0.000151309 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.447 | 16.447 | 16.447 | 0.0 | 86.97 Neigh | 1.2817 | 1.2817 | 1.2817 | 0.0 | 6.78 Comm | 0.44993 | 0.44993 | 0.44993 | 0.0 | 2.38 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.01 Other | | 0.7315 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1690954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690954 -348.13786 -348.13786 -11.406079 -61.02382 69.978533 -43.172949 -348.13786 0 1691000 -348.13791 -348.13791 -0.044844338 -0.18118132 0.72375146 -0.67710316 -348.13791 0 1691100 -348.13791 -348.13791 0.92332141 0.89381126 0.54509932 1.3310536 -348.13791 0 1691200 -348.13791 -348.13791 -0.13805245 -0.033952591 -0.47185952 0.091654756 -348.13791 0 1691300 -348.13791 -348.13791 0.0306335 0.037134833 0.025343408 0.029422259 -348.13791 0 1691400 -348.13791 -348.13791 0.0065280948 0.0066508371 0.0076476235 0.0052858238 -348.13791 0 1691416 -348.13791 -348.13791 0.014298304 0.0097032507 0.021487778 0.011703883 -348.13791 0 Loop time of 16.1054 on 1 procs for 462 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 = -348.137856356 -348.137913291 -348.137913291 Force two-norm initial, final = 0.12958 3.75246e-05 Force max component initial, final = 0.0856447 2.62967e-05 Final line search alpha, max atom move = 1 2.62967e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.103 | 15.103 | 15.103 | 0.0 | 93.78 Neigh | 0.14339 | 0.14339 | 0.14339 | 0.0 | 0.89 Comm | 0.20897 | 0.20897 | 0.20897 | 0.0 | 1.30 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.01 Other | | 0.6481 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 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 = 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 : 1691416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691416 -348.10318 -348.10318 55.869574 -177.92947 105.29219 240.246 -348.10318 0 1691500 -348.1036 -348.1036 0.71886045 -16.159238 18.4154 -0.099580305 -348.1036 0 1691600 -348.1036 -348.1036 0.66945197 0.15362711 0.88631435 0.96841443 -348.1036 0 1691700 -348.1036 -348.1036 -0.01329082 -0.094855373 0.24434526 -0.18936235 -348.1036 0 1691800 -348.1036 -348.1036 0.031347626 -0.051614752 0.14062423 0.0050333985 -348.1036 0 1691900 -348.1036 -348.1036 0.015053351 -0.0098778751 0.021400486 0.033637442 -348.1036 0 1691993 -348.1036 -348.1036 -1.1900524e-05 -1.2239161e-05 -0.00011942222 9.5959805e-05 -348.1036 0 Loop time of 20.3106 on 1 procs for 577 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 = -348.10318015 -348.103602651 -348.103602651 Force two-norm initial, final = 0.398384 1.00269e-06 Force max component initial, final = 0.294027 2.25554e-07 Final line search alpha, max atom move = 1 2.25554e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.67 | 18.67 | 18.67 | 0.0 | 91.92 Neigh | 0.43465 | 0.43465 | 0.43465 | 0.0 | 2.14 Comm | 0.39438 | 0.39438 | 0.39438 | 0.0 | 1.94 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.018341 | 0.018341 | 0.018341 | 0.0 | 0.09 Other | | 0.7927 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 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 = 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 : 1691993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691993 -348.03289 -348.03289 116.6526 -276.41281 133.54173 492.82889 -348.03289 0 1692000 -348.03394 -348.03394 5.3679574 -82.486608 -28.901359 127.49184 -348.03394 0 1692100 -348.03444 -348.03444 1.377652 0.85721106 2.2175371 1.0582077 -348.03444 0 1692200 -348.03445 -348.03445 0.46704557 0.34254461 0.59696928 0.46162282 -348.03445 0 1692300 -348.03445 -348.03445 -0.74858575 -1.004762 -0.84850086 -0.3924944 -348.03445 0 1692400 -348.03445 -348.03445 0.029669558 0.059362613 -0.086212023 0.11585808 -348.03445 0 1692500 -348.03445 -348.03445 -0.044862145 -0.051821526 -0.0443788 -0.038386108 -348.03445 0 1692600 -348.03445 -348.03445 -0.0058981791 -0.0036973771 0.0096319131 -0.023629073 -348.03445 0 1692601 -348.03445 -348.03445 0.015892161 0.016251649 0.019324446 0.012100389 -348.03445 0 Loop time of 21.6161 on 1 procs for 608 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 = -348.032890942 -348.034446002 -348.034446002 Force two-norm initial, final = 0.73238 3.90797e-05 Force max component initial, final = 0.603187 2.36518e-05 Final line search alpha, max atom move = 1 2.36518e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 90.72 Neigh | 0.75617 | 0.75617 | 0.75617 | 0.0 | 3.50 Comm | 0.31987 | 0.31987 | 0.31987 | 0.0 | 1.48 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.01 Other | | 0.9282 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692601 -347.937 -347.937 157.16684 -353.82496 151.20125 674.12422 -347.937 0 1692700 -347.93982 -347.93982 -1.097933 -14.477481 3.2586395 7.9250426 -347.93982 0 1692800 -347.93984 -347.93984 2.83455 3.856927 1.1243716 3.5223515 -347.93984 0 1692900 -347.93984 -347.93984 -0.3088154 -1.8210385 0.87426051 0.020331818 -347.93984 0 1693000 -347.93984 -347.93984 -0.12983519 -0.13605027 -0.23239411 -0.021061204 -347.93984 0 1693100 -347.93984 -347.93984 -0.0028166137 0.11173053 -0.23171678 0.11153641 -347.93984 0 1693200 -347.93984 -347.93984 -0.0017738289 0.012381276 -0.027891709 0.010188947 -347.93984 0 1693300 -347.93984 -347.93984 -0.0058036536 -0.0059313689 -0.018481854 0.0070022622 -347.93984 0 1693400 -347.93984 -347.93984 -0.0048197995 -0.012741978 -0.019361595 0.017644175 -347.93984 0 1693500 -347.93984 -347.93984 -0.0041588539 -0.012587223 -0.0027594471 0.002870108 -347.93984 0 1693600 -347.93984 -347.93984 -2.2265373e-05 -1.7844312e-05 5.1353661e-05 -0.00010030547 -347.93984 0 1693700 -347.93984 -347.93984 -1.3687591e-07 -2.1015833e-07 -1.8937884e-07 -1.109057e-08 -347.93984 0 1693773 -347.93984 -347.93984 4.3559646e-10 -7.236181e-09 3.0893331e-09 5.4536373e-09 -347.93984 0 Loop time of 41.2714 on 1 procs for 1172 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 = -347.937004006 -347.939839171 -347.939839171 Force two-norm initial, final = 0.980636 5.23994e-11 Force max component initial, final = 0.825182 1.11969e-11 Final line search alpha, max atom move = 1 1.11969e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.753 | 37.753 | 37.753 | 0.0 | 91.48 Neigh | 0.90847 | 0.90847 | 0.90847 | 0.0 | 2.20 Comm | 0.74513 | 0.74513 | 0.74513 | 0.0 | 1.81 Output | 0.020968 | 0.020968 | 0.020968 | 0.0 | 0.05 Modify | 0.0034473 | 0.0034473 | 0.0034473 | 0.0 | 0.01 Other | | 1.84 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7856 ave 7856 max 7856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693773 -347.82678 -347.82678 186.29367 -392.77923 157.35405 794.3062 -347.82678 0 1693800 -347.83017 -347.83017 0.44806314 13.271783 -12.627368 0.69977461 -347.83017 0 1693900 -347.83055 -347.83055 -0.33539742 -4.6238143 -6.3355324 9.9531545 -347.83055 0 1694000 -347.83055 -347.83055 0.66604364 0.81660602 0.61440714 0.56711776 -347.83055 0 1694100 -347.83055 -347.83055 0.03520396 0.66620544 0.12225116 -0.68284472 -347.83055 0 1694200 -347.83055 -347.83055 -0.13920015 0.094404406 0.35719595 -0.86920081 -347.83055 0 1694300 -347.83055 -347.83055 0.2758531 0.736822 0.17952574 -0.088788441 -347.83055 0 1694400 -347.83055 -347.83055 0.19762517 0.29810799 0.53535907 -0.24059156 -347.83055 0 1694500 -347.83055 -347.83055 0.040978229 -0.0070027804 -5.4167461e-06 0.12994288 -347.83055 0 1694600 -347.83055 -347.83055 -0.066559114 -0.076146339 -0.078523262 -0.04500774 -347.83055 0 1694700 -347.83055 -347.83055 -0.14055718 -0.20979995 -0.20880253 -0.0030690443 -347.83055 0 1694800 -347.83055 -347.83055 -0.061429718 -0.085698094 -0.086245613 -0.012345446 -347.83055 0 1694900 -347.83055 -347.83055 -0.035806165 -0.043000116 -0.040288453 -0.024129926 -347.83055 0 1695000 -347.83055 -347.83055 0.0027920134 -0.00075103091 0.003374803 0.005752268 -347.83055 0 1695100 -347.83055 -347.83055 -0.0073033301 -0.010544386 -0.010226202 -0.0011394019 -347.83055 0 1695200 -347.83055 -347.83055 0.0026092144 -0.0020590081 0.010283589 -0.00039693785 -347.83055 0 1695300 -347.83055 -347.83055 -0.0026615266 -0.0038321043 -0.0053838738 0.0012313984 -347.83055 0 1695400 -347.83055 -347.83055 -0.0022136028 -0.0043500043 -0.0032837997 0.00099299567 -347.83055 0 1695464 -347.83055 -347.83055 -0.0029778514 -0.0055229067 -0.0044654417 0.0010547941 -347.83055 0 Loop time of 58.9157 on 1 procs for 1691 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 = -347.826777021 -347.830553193 -347.830553193 Force two-norm initial, final = 1.13736 8.83021e-06 Force max component initial, final = 0.972459 6.76491e-06 Final line search alpha, max atom move = 1 6.76491e-06 Iterations, force evaluations = 1691 3382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.321 | 54.321 | 54.321 | 0.0 | 92.20 Neigh | 0.85923 | 0.85923 | 0.85923 | 0.0 | 1.46 Comm | 0.89878 | 0.89878 | 0.89878 | 0.0 | 1.53 Output | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.00 Modify | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.04 Other | | 2.811 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7866 ave 7866 max 7866 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 = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695464 -347.90798 -347.90798 -130.2967 -0.89964759 154.77017 -544.76061 -347.90798 0 1695500 -347.90972 -347.90972 16.657257 -0.88059126 71.215967 -20.363603 -347.90972 0 1695600 -347.90983 -347.90983 4.4062318 12.163165 1.8762075 -0.820677 -347.90983 0 1695700 -347.90984 -347.90984 -0.078274712 0.087276532 -0.2071193 -0.11498137 -347.90984 0 1695800 -347.90984 -347.90984 -0.085382203 -0.099891229 -0.058385584 -0.097869796 -347.90984 0 1695900 -347.90984 -347.90984 -0.036647974 0.024769148 -0.035433646 -0.099279425 -347.90984 0 1696000 -347.90984 -347.90984 -0.0047218437 0.00062254083 -0.014715389 -7.2682901e-05 -347.90984 0 1696100 -347.90984 -347.90984 0.00090434041 -0.0037854092 0.0032508071 0.0032476233 -347.90984 0 1696194 -347.90984 -347.90984 1.1103129e-05 7.3683653e-05 6.1530772e-05 -0.00010190504 -347.90984 0 Loop time of 25.8558 on 1 procs for 730 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 = -347.907978441 -347.909835968 -347.909835968 Force two-norm initial, final = 0.719722 1.18373e-06 Force max component initial, final = 0.667081 2.79154e-07 Final line search alpha, max atom move = 1 2.79154e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 90.80 Neigh | 0.74234 | 0.74234 | 0.74234 | 0.0 | 2.87 Comm | 0.36882 | 0.36882 | 0.36882 | 0.0 | 1.43 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 1.264 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1696194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696194 -347.80068 -347.80068 180.35691 -416.14453 190.36921 766.84603 -347.80068 0 1696200 -347.80305 -347.80305 1.2865044 5.737111 28.957379 -30.834977 -347.80305 0 1696300 -347.80419 -347.80419 -0.94416685 -1.4439025 10.268497 -11.657095 -347.80419 0 1696400 -347.8042 -347.8042 -0.62514338 2.0944583 -3.6362247 -0.33366371 -347.8042 0 1696500 -347.8042 -347.8042 0.63667126 1.98824 0.22622454 -0.30445072 -347.8042 0 1696600 -347.8042 -347.8042 0.3487428 0.061075317 0.17793809 0.80721498 -347.8042 0 1696700 -347.8042 -347.8042 0.16556848 0.13486334 0.22833787 0.13350423 -347.8042 0 1696800 -347.8042 -347.8042 -0.042793208 -0.044620061 -0.065482123 -0.018277439 -347.8042 0 1696900 -347.8042 -347.8042 -0.083768608 -0.10592948 -0.04178348 -0.10359286 -347.8042 0 1696932 -347.8042 -347.8042 -0.0029751369 -0.00078569421 -0.0024610565 -0.0056786599 -347.8042 0 Loop time of 26.0582 on 1 procs for 738 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 = -347.800678051 -347.804197111 -347.804197111 Force two-norm initial, final = 1.12672 1.15841e-05 Force max component initial, final = 0.93889 6.95178e-06 Final line search alpha, max atom move = 1 6.95178e-06 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.506 | 23.506 | 23.506 | 0.0 | 90.21 Neigh | 0.9916 | 0.9916 | 0.9916 | 0.0 | 3.81 Comm | 0.53843 | 0.53843 | 0.53843 | 0.0 | 2.07 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.018035 | 0.018035 | 0.018035 | 0.0 | 0.07 Other | | 1.003 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1696932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696932 -347.69707 -347.69707 180.38426 -397.40251 174.79 763.76528 -347.69707 0 1697000 -347.70042 -347.70042 -1.3039238 0.073788275 -3.0596398 -0.92591993 -347.70042 0 1697100 -347.70046 -347.70046 -2.8801461 -0.52141701 -0.97998451 -7.1390367 -347.70046 0 1697200 -347.70047 -347.70047 -0.62828534 0.12081745 -1.2666018 -0.73907168 -347.70047 0 1697300 -347.70047 -347.70047 -0.023684046 -0.13330814 0.036858649 0.02539735 -347.70047 0 1697400 -347.70047 -347.70047 0.037121493 0.043904562 0.050588661 0.016871257 -347.70047 0 1697471 -347.70047 -347.70047 0.037880603 0.049741098 0.056626435 0.0072742756 -347.70047 0 Loop time of 19.2309 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 = -347.697073949 -347.700465622 -347.700465622 Force two-norm initial, final = 1.10872 9.64711e-05 Force max component initial, final = 0.935305 6.93494e-05 Final line search alpha, max atom move = 1 6.93494e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.371 | 17.371 | 17.371 | 0.0 | 90.33 Neigh | 0.66835 | 0.66835 | 0.66835 | 0.0 | 3.48 Comm | 0.42153 | 0.42153 | 0.42153 | 0.0 | 2.19 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0013814 | 0.0013814 | 0.0013814 | 0.0 | 0.01 Other | | 0.7682 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1697471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697471 -347.60313 -347.60313 164.22521 -355.99946 150.39858 698.2765 -347.60313 0 1697500 -347.60569 -347.60569 -40.008101 -43.583275 -123.6435 47.202477 -347.60569 0 1697600 -347.60593 -347.60593 -1.4590202 3.1703272 -0.48070088 -7.0666869 -347.60593 0 1697700 -347.60594 -347.60594 0.41509391 0.3985949 0.62449291 0.22219391 -347.60594 0 1697800 -347.60594 -347.60594 1.2399945 1.1633422 1.1457535 1.4108879 -347.60594 0 1697900 -347.60594 -347.60594 -0.76163088 -0.60003592 -2.1776467 0.49278996 -347.60594 0 1698000 -347.60594 -347.60594 -0.44334847 -0.56772799 -0.69693754 -0.065379886 -347.60594 0 1698100 -347.60594 -347.60594 0.18891622 0.38488934 0.10503097 0.076828355 -347.60594 0 1698200 -347.60594 -347.60594 -0.30725274 -0.08218345 -0.15643082 -0.68314396 -347.60594 0 1698300 -347.60594 -347.60594 -0.01796698 0.091405614 0.06828556 -0.21359212 -347.60594 0 1698400 -347.60594 -347.60594 -0.10606083 -0.13444997 -0.13493413 -0.0487984 -347.60594 0 1698500 -347.60594 -347.60594 -0.05099779 -0.073101986 -0.070997464 -0.0088939188 -347.60594 0 1698600 -347.60594 -347.60594 0.0099101015 0.010545357 0.0083443622 0.010840586 -347.60594 0 1698700 -347.60594 -347.60594 -0.0075408487 -0.0062216338 -0.011619342 -0.0047815699 -347.60594 0 1698800 -347.60594 -347.60594 0.0012522137 0.0019819169 0.0013645732 0.00041015109 -347.60594 0 1698900 -347.60594 -347.60594 -4.8395177e-05 -0.00023234358 0.00010273604 -1.5577993e-05 -347.60594 0 1699000 -347.60594 -347.60594 2.2504676e-08 -4.2819684e-08 3.5563156e-09 1.067774e-07 -347.60594 0 1699100 -347.60594 -347.60594 -4.1641682e-09 7.8207284e-09 -1.1095447e-08 -9.2177854e-09 -347.60594 0 1699200 -347.60594 -347.60594 -2.2644437e-09 -4.7495249e-09 -3.4551538e-09 1.4113478e-09 -347.60594 0 1699244 -347.60594 -347.60594 1.5165801e-09 8.2277953e-10 1.5705549e-09 2.1564059e-09 -347.60594 0 Loop time of 61.9182 on 1 procs for 1773 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 = -347.603132635 -347.605939031 -347.605939031 Force two-norm initial, final = 1.00759 4.03547e-12 Force max component initial, final = 0.855282 2.64101e-12 Final line search alpha, max atom move = 1 2.64101e-12 Iterations, force evaluations = 1773 3546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.268 | 57.268 | 57.268 | 0.0 | 92.49 Neigh | 0.97462 | 0.97462 | 0.97462 | 0.0 | 1.57 Comm | 0.81156 | 0.81156 | 0.81156 | 0.0 | 1.31 Output | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.00 Modify | 0.0056581 | 0.0056581 | 0.0056581 | 0.0 | 0.01 Other | | 2.858 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1699244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699244 -347.52407 -347.52407 139.98328 -296.29499 123.15542 593.0894 -347.52407 0 1699300 -347.52603 -347.52603 5.4827737 3.9678482 4.8839433 7.5965295 -347.52603 0 1699400 -347.52607 -347.52607 -3.2265881 1.498177 -8.457119 -2.7208224 -347.52607 0 1699500 -347.52608 -347.52608 0.74299171 1.2063632 -0.54003108 1.5626431 -347.52608 0 1699600 -347.52608 -347.52608 0.025979838 -0.18640895 0.15003814 0.11431033 -347.52608 0 1699700 -347.52608 -347.52608 -0.023754771 0.034053931 -0.075966521 -0.029351723 -347.52608 0 1699800 -347.52608 -347.52608 -0.0065457959 -0.061944017 -0.075779228 0.11808586 -347.52608 0 1699900 -347.52608 -347.52608 0.028289537 0.044292947 0.058684053 -0.01810839 -347.52608 0 1700000 -347.52608 -347.52608 0.0015381941 0.00045390177 -0.0096900648 0.013850745 -347.52608 0 1700100 -347.52608 -347.52608 -0.0018271233 0.00037055707 9.4548921e-05 -0.0059464759 -347.52608 0 1700200 -347.52608 -347.52608 -0.00057232295 -0.00078264068 -0.002861695 0.0019273668 -347.52608 0 1700300 -347.52608 -347.52608 -3.2261793e-07 3.0807503e-05 -3.1014899e-05 -7.6045825e-07 -347.52608 0 1700400 -347.52608 -347.52608 -1.2406418e-07 -2.0227626e-07 6.6781425e-09 -1.7659441e-07 -347.52608 0 1700447 -347.52608 -347.52608 4.5541112e-08 8.3132894e-08 -2.4671789e-08 7.816223e-08 -347.52608 0 Loop time of 42.2782 on 1 procs for 1203 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 = -347.524072962 -347.526075512 -347.526075512 Force two-norm initial, final = 0.851464 1.5128e-10 Force max component initial, final = 0.726582 1.01878e-10 Final line search alpha, max atom move = 1 1.01878e-10 Iterations, force evaluations = 1203 2405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.197 | 39.197 | 39.197 | 0.0 | 92.71 Neigh | 0.57323 | 0.57323 | 0.57323 | 0.0 | 1.36 Comm | 0.62927 | 0.62927 | 0.62927 | 0.0 | 1.49 Output | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.00 Modify | 0.0040047 | 0.0040047 | 0.0040047 | 0.0 | 0.01 Other | | 1.873 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1700447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700447 -347.46352 -347.46352 107.88941 -224.83218 91.696058 456.80436 -347.46352 0 1700500 -347.46464 -347.46464 18.337704 27.994677 11.632686 15.385748 -347.46464 0 1700600 -347.4647 -347.4647 6.109392 5.3133932 8.0352637 4.9795191 -347.4647 0 1700700 -347.4647 -347.4647 -0.17349727 1.1738904 -0.63559211 -1.0587901 -347.4647 0 1700800 -347.4647 -347.4647 -1.5801669 -2.7625713 -1.1023222 -0.8756072 -347.4647 0 1700900 -347.4647 -347.4647 -0.055152533 0.43007839 0.41228944 -1.0078254 -347.4647 0 1701000 -347.4647 -347.4647 0.033670316 -0.13635398 0.17849464 0.058870284 -347.4647 0 1701100 -347.4647 -347.4647 0.048293019 0.16182649 -0.0655609 0.048613466 -347.4647 0 1701200 -347.4647 -347.4647 0.022364866 0.021662226 0.037360586 0.008071785 -347.4647 0 1701300 -347.4647 -347.4647 0.016819414 0.020080999 0.017657826 0.012719416 -347.4647 0 1701400 -347.4647 -347.4647 -0.0004721017 -0.00044092278 -0.00048582626 -0.00048955605 -347.4647 0 1701488 -347.4647 -347.4647 -4.3765362e-06 2.0017227e-06 1.5555946e-06 -1.6686926e-05 -347.4647 0 Loop time of 36.7047 on 1 procs for 1041 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 = -347.463517122 -347.464702937 -347.464702937 Force two-norm initial, final = 0.653372 2.16444e-08 Force max component initial, final = 0.559715 2.04451e-08 Final line search alpha, max atom move = 1 2.04451e-08 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.433 | 33.433 | 33.433 | 0.0 | 91.09 Neigh | 1.0434 | 1.0434 | 1.0434 | 0.0 | 2.84 Comm | 0.6984 | 0.6984 | 0.6984 | 0.0 | 1.90 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.04341 | 0.04341 | 0.04341 | 0.0 | 0.12 Other | | 1.486 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 1701488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701488 -347.4238 -347.4238 70.728589 -146.74402 58.88034 300.04945 -347.4238 0 1701500 -347.42422 -347.42422 -16.816836 -23.352255 -15.744922 -11.35333 -347.42422 0 1701600 -347.42431 -347.42431 14.109699 24.09216 9.8649222 8.3720133 -347.42431 0 1701700 -347.42432 -347.42432 0.43246807 0.3187522 1.2128276 -0.23417559 -347.42432 0 1701800 -347.42432 -347.42432 2.2415325 1.6139377 1.8143795 3.2962802 -347.42432 0 1701900 -347.42432 -347.42432 0.33624015 0.094086213 0.66684799 0.24778626 -347.42432 0 1702000 -347.42432 -347.42432 -0.0660412 0.083218445 0.1624904 -0.44383245 -347.42432 0 1702100 -347.42432 -347.42432 -0.10639286 -0.15876929 -0.15474446 -0.0056648249 -347.42432 0 1702200 -347.42432 -347.42432 0.003178952 -0.01227219 -0.042040598 0.063849644 -347.42432 0 1702300 -347.42432 -347.42432 0.10591722 0.22195533 0.037614059 0.058182262 -347.42432 0 1702400 -347.42432 -347.42432 0.003472852 0.0043404383 -0.0034781846 0.0095563022 -347.42432 0 1702402 -347.42432 -347.42432 0.00046896118 -0.001363619 0.005483461 -0.0027129585 -347.42432 0 Loop time of 32.2619 on 1 procs for 914 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 = -347.423799853 -347.424318924 -347.424318924 Force two-norm initial, final = 0.428572 8.66935e-06 Force max component initial, final = 0.367693 6.71997e-06 Final line search alpha, max atom move = 1 6.71997e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.152 | 29.152 | 29.152 | 0.0 | 90.36 Neigh | 1.0483 | 1.0483 | 1.0483 | 0.0 | 3.25 Comm | 0.55966 | 0.55966 | 0.55966 | 0.0 | 1.73 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.022437 | 0.022437 | 0.022437 | 0.0 | 0.07 Other | | 1.479 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1702402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702402 -347.40629 -347.40629 31.760062 -64.57078 26.278147 133.57282 -347.40629 0 1702500 -347.40641 -347.40641 -0.25310055 0.27078382 -0.00065103737 -1.0294344 -347.40641 0 1702600 -347.40641 -347.40641 -0.10322514 -0.25713511 -0.055814196 0.0032738926 -347.40641 0 1702700 -347.40641 -347.40641 -0.094242116 0.01715394 -0.092730631 -0.20714966 -347.40641 0 1702800 -347.40641 -347.40641 -0.2933856 -0.22189287 -0.55282402 -0.10543992 -347.40641 0 1702900 -347.40641 -347.40641 0.012890815 -0.035808677 0.13419347 -0.059712345 -347.40641 0 1703000 -347.40641 -347.40641 -0.02787628 -0.10674247 -0.043086108 0.066199739 -347.40641 0 1703100 -347.40641 -347.40641 -0.070926879 -0.065921656 -0.097607849 -0.049251133 -347.40641 0 1703200 -347.40641 -347.40641 -0.001523283 0.0069354169 -0.0046116735 -0.0068935922 -347.40641 0 1703300 -347.40641 -347.40641 -0.005477209 -0.0044248312 0.00021794499 -0.012224741 -347.40641 0 1703400 -347.40641 -347.40641 -0.00027008849 0.0013114147 -0.0011262654 -0.0009954148 -347.40641 0 1703500 -347.40641 -347.40641 6.438759e-06 5.8839236e-06 7.1067632e-06 6.3255902e-06 -347.40641 0 1703535 -347.40641 -347.40641 -6.8160886e-09 -2.1382134e-08 1.2488931e-08 -1.1555063e-08 -347.40641 0 Loop time of 39.2256 on 1 procs for 1133 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 = -347.406294387 -347.406407638 -347.406407638 Force two-norm initial, final = 0.190943 1.20056e-10 Force max component initial, final = 0.1637 3.33414e-11 Final line search alpha, max atom move = 1 3.33414e-11 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.626 | 36.626 | 36.626 | 0.0 | 93.37 Neigh | 0.24857 | 0.24857 | 0.24857 | 0.0 | 0.63 Comm | 0.4616 | 0.4616 | 0.4616 | 0.0 | 1.18 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.040852 | 0.040852 | 0.040852 | 0.0 | 0.10 Other | | 1.848 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1703535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703535 -347.41157 -347.41157 -7.2516028 19.883971 -5.4681133 -36.170666 -347.41157 0 1703600 -347.41159 -347.41159 0.8897151 1.6548031 0.31137152 0.70297065 -347.41159 0 1703700 -347.41159 -347.41159 -0.43225156 0.097912597 0.41661755 -1.8112848 -347.41159 0 1703800 -347.41159 -347.41159 0.17958515 -0.14078482 0.89173149 -0.21219122 -347.41159 0 1703900 -347.41159 -347.41159 0.056142281 -0.022436691 -0.014046889 0.20491042 -347.41159 0 1704000 -347.41159 -347.41159 -0.02830172 -0.051734992 -0.051772951 0.018602781 -347.41159 0 1704053 -347.41159 -347.41159 0.0026176621 -0.0011272844 0.0059674444 0.0030128263 -347.41159 0 Loop time of 17.8716 on 1 procs for 518 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 = -347.411567437 -347.411588266 -347.411588266 Force two-norm initial, final = 0.0551079 9.71057e-06 Force max component initial, final = 0.0443301 7.31356e-06 Final line search alpha, max atom move = 1 7.31356e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.684 | 16.684 | 16.684 | 0.0 | 93.35 Neigh | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.66 Comm | 0.24674 | 0.24674 | 0.24674 | 0.0 | 1.38 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.8221 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1704053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704053 -347.43944 -347.43944 -48.517057 98.861995 -39.660124 -204.75304 -347.43944 0 1704100 -347.43968 -347.43968 5.3574538 -4.0599148 7.4971657 12.63511 -347.43968 0 1704200 -347.43969 -347.43969 -2.476831 -1.3309485 -4.8576454 -1.2418991 -347.43969 0 1704300 -347.43969 -347.43969 1.3144295 -0.0075187492 3.2736564 0.67715072 -347.43969 0 1704400 -347.43969 -347.43969 0.38827576 0.25111887 0.16788338 0.74582504 -347.43969 0 1704500 -347.43969 -347.43969 0.049893041 0.012836695 0.2644877 -0.12764527 -347.43969 0 1704600 -347.43969 -347.43969 -0.029344007 0.038574661 -0.026106617 -0.10050006 -347.43969 0 1704700 -347.43969 -347.43969 -0.029431619 -0.024261831 -0.029277794 -0.034755231 -347.43969 0 1704800 -347.43969 -347.43969 5.7288206e-06 1.0252419e-05 1.9954246e-06 4.9386185e-06 -347.43969 0 1704868 -347.43969 -347.43969 0.00013270051 0.00044088658 -0.00035153523 0.00030875017 -347.43969 0 Loop time of 28.2383 on 1 procs for 815 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 = -347.439436537 -347.439690828 -347.439690828 Force two-norm initial, final = 0.29186 7.92746e-07 Force max component initial, final = 0.250939 5.40276e-07 Final line search alpha, max atom move = 1 5.40276e-07 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.964 | 25.964 | 25.964 | 0.0 | 91.95 Neigh | 0.56638 | 0.56638 | 0.56638 | 0.0 | 2.01 Comm | 0.45738 | 0.45738 | 0.45738 | 0.0 | 1.62 Output | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.00 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.01 Other | | 1.248 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1704868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704868 -347.48896 -347.48896 -84.828593 178.15037 -70.448957 -362.18719 -347.48896 0 1704900 -347.48968 -347.48968 14.223958 29.163643 17.379425 -3.8711943 -347.48968 0 1705000 -347.48973 -347.48973 -0.62211135 5.1668692 -2.8006367 -4.2325665 -347.48973 0 1705100 -347.48973 -347.48973 0.41706848 0.35589475 0.15242335 0.74288734 -347.48973 0 1705200 -347.48973 -347.48973 -0.044601136 -0.10453101 -0.062671538 0.033399135 -347.48973 0 1705300 -347.48973 -347.48973 0.066940798 0.10094096 -0.0031613875 0.10304282 -347.48973 0 1705400 -347.48973 -347.48973 0.026938274 0.045262091 0.038939624 -0.0033868945 -347.48973 0 1705500 -347.48973 -347.48973 -0.00070551345 -0.0048027825 -0.0066595818 0.009345824 -347.48973 0 1705600 -347.48973 -347.48973 -0.0016173687 -0.0042948664 -0.0031942211 0.0026369813 -347.48973 0 1705700 -347.48973 -347.48973 -0.00083920538 -0.0028802374 -0.00029802265 0.00066064395 -347.48973 0 1705800 -347.48973 -347.48973 -1.9184828e-07 3.1180446e-05 1.2282459e-05 -4.403845e-05 -347.48973 0 1705851 -347.48973 -347.48973 3.1605881e-09 2.9498166e-08 1.2524648e-07 -1.4526288e-07 -347.48973 0 Loop time of 34.181 on 1 procs for 983 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 = -347.488956968 -347.489728776 -347.489728776 Force two-norm initial, final = 0.517445 3.77132e-10 Force max component initial, final = 0.443864 1.78029e-10 Final line search alpha, max atom move = 1 1.78029e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.546 | 31.546 | 31.546 | 0.0 | 92.29 Neigh | 0.49158 | 0.49158 | 0.49158 | 0.0 | 1.44 Comm | 0.54077 | 0.54077 | 0.54077 | 0.0 | 1.58 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0027363 | 0.0027363 | 0.0027363 | 0.0 | 0.01 Other | | 1.6 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705851 -347.5583 -347.5583 -117.88801 248.76639 -100.47634 -501.95407 -347.5583 0 1705900 -347.55974 -347.55974 -8.3508008 1.3478753 -16.260044 -10.140233 -347.55974 0 1706000 -347.55979 -347.55979 1.8581968 0.84006081 2.4046592 2.3298704 -347.55979 0 1706100 -347.55979 -347.55979 -0.51018665 0.53099303 -1.407972 -0.65358093 -347.55979 0 1706200 -347.55979 -347.55979 0.096650922 0.34197337 0.7753868 -0.8274074 -347.55979 0 1706300 -347.55979 -347.55979 0.038629393 -0.2626485 -0.11505069 0.49358737 -347.55979 0 1706400 -347.55979 -347.55979 0.014002561 -0.027505361 0.085381395 -0.01586835 -347.55979 0 1706500 -347.55979 -347.55979 0.0013281641 -0.0029224384 -0.0047179916 0.011624922 -347.55979 0 1706600 -347.55979 -347.55979 4.8632559e-06 -3.5069323e-08 4.2700785e-06 1.0354759e-05 -347.55979 0 1706694 -347.55979 -347.55979 1.1018172e-08 -2.281338e-08 3.4127057e-08 2.174084e-08 -347.55979 0 Loop time of 29.4977 on 1 procs for 843 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 = -347.558297814 -347.559791646 -347.559791646 Force two-norm initial, final = 0.718582 6.20223e-11 Force max component initial, final = 0.615084 4.18156e-11 Final line search alpha, max atom move = 1 4.18156e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.111 | 27.111 | 27.111 | 0.0 | 91.91 Neigh | 0.60324 | 0.60324 | 0.60324 | 0.0 | 2.05 Comm | 0.46287 | 0.46287 | 0.46287 | 0.0 | 1.57 Output | 0.020809 | 0.020809 | 0.020809 | 0.0 | 0.07 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.01 Other | | 1.298 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1706694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706694 -347.64453 -347.64453 -145.3313 309.20912 -128.92402 -616.27901 -347.64453 0 1706700 -347.64606 -347.64606 -72.214701 -140.75099 -103.65669 27.76358 -347.64606 0 1706800 -347.64681 -347.64681 8.8770184 11.430687 8.1886664 7.0117016 -347.64681 0 1706900 -347.64682 -347.64682 0.7497633 0.44038034 1.383922 0.42498758 -347.64682 0 1707000 -347.64682 -347.64682 1.2840506 0.95330878 1.6923178 1.2065251 -347.64682 0 1707100 -347.64682 -347.64682 0.9696216 1.9021072 1.2996352 -0.29287762 -347.64682 0 1707200 -347.64682 -347.64682 0.089557328 -0.10464634 0.11027265 0.26304567 -347.64682 0 1707300 -347.64682 -347.64682 0.066469926 0.08042128 0.073656144 0.045332354 -347.64682 0 1707400 -347.64682 -347.64682 0.0048903096 -0.0879134 0.026871848 0.07571248 -347.64682 0 1707500 -347.64682 -347.64682 0.02294927 0.027973776 0.031074429 0.0097996061 -347.64682 0 1707600 -347.64682 -347.64682 -0.00017309966 0.0002877208 -0.00033783115 -0.00046918865 -347.64682 0 1707618 -347.64682 -347.64682 -0.0061155207 -0.0017291431 -0.011281714 -0.0053357054 -347.64682 0 Loop time of 32.2855 on 1 procs for 924 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 = -347.644525341 -347.64681862 -347.64681862 Force two-norm initial, final = 0.885469 1.58142e-05 Force max component initial, final = 0.755065 1.38212e-05 Final line search alpha, max atom move = 1 1.38212e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.612 | 29.612 | 29.612 | 0.0 | 91.72 Neigh | 0.84018 | 0.84018 | 0.84018 | 0.0 | 2.60 Comm | 0.40457 | 0.40457 | 0.40457 | 0.0 | 1.25 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0022559 | 0.0022559 | 0.0022559 | 0.0 | 0.01 Other | | 1.426 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1707618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707618 -347.74331 -347.74331 -163.97986 355.65776 -152.20408 -695.39324 -347.74331 0 1707700 -347.74626 -347.74626 0.44353947 -0.086174088 2.6997851 -1.2829926 -347.74626 0 1707800 -347.74629 -347.74629 -8.4262414 -5.2865707 -7.7993803 -12.192773 -347.74629 0 1707900 -347.74629 -347.74629 -0.26991144 -0.30056865 -0.10695398 -0.40221169 -347.74629 0 1708000 -347.74629 -347.74629 -0.31432901 0.77429309 -1.0701676 -0.64711253 -347.74629 0 1708100 -347.74629 -347.74629 -0.089000472 0.37178728 -0.020121621 -0.61866708 -347.74629 0 1708200 -347.74629 -347.74629 -0.18750311 0.02655648 -0.25743307 -0.33163274 -347.74629 0 1708300 -347.74629 -347.74629 0.16168081 0.28354605 0.20587691 -0.0043805407 -347.74629 0 1708400 -347.74629 -347.74629 0.036195483 -0.045767208 0.06491421 0.089439447 -347.74629 0 1708500 -347.74629 -347.74629 -0.0087001909 -0.011414782 -0.01002285 -0.0046629404 -347.74629 0 1708600 -347.74629 -347.74629 1.3176226e-05 3.0595104e-05 1.3016935e-05 -4.0833605e-06 -347.74629 0 1708626 -347.74629 -347.74629 -1.205836e-05 -1.6575181e-05 -7.4538515e-06 -1.2146047e-05 -347.74629 0 Loop time of 35.4582 on 1 procs for 1008 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 = -347.743309887 -347.746289475 -347.746289475 Force two-norm initial, final = 1.0044 3.2245e-08 Force max component initial, final = 0.851844 2.02957e-08 Final line search alpha, max atom move = 1 2.02957e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.608 | 32.608 | 32.608 | 0.0 | 91.96 Neigh | 0.86278 | 0.86278 | 0.86278 | 0.0 | 2.43 Comm | 0.50711 | 0.50711 | 0.50711 | 0.0 | 1.43 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.12 Other | | 1.436 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1708626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708626 -347.84858 -347.84858 -173.4162 383.1821 -171.49236 -731.93835 -347.84858 0 1708700 -347.85188 -347.85188 6.6083227 -23.832892 18.264091 25.393769 -347.85188 0 1708800 -347.85195 -347.85195 -1.0783902 -1.4214636 -1.8084571 -0.0052499446 -347.85195 0 1708900 -347.85195 -347.85195 -0.74218598 -0.7064292 -1.3577151 -0.16241364 -347.85195 0 1709000 -347.85195 -347.85195 -0.18144992 0.095348662 0.098068135 -0.73776657 -347.85195 0 1709100 -347.85195 -347.85195 -0.021041557 -0.06604411 0.092402493 -0.089483054 -347.85195 0 1709200 -347.85195 -347.85195 -0.10218033 -0.132338 -0.12049095 -0.05371203 -347.85195 0 1709300 -347.85195 -347.85195 -0.0019537074 0.0013582041 0.0017629488 -0.0089822751 -347.85195 0 1709400 -347.85195 -347.85195 0.00031256617 -0.0029813454 -0.00052993798 0.0044489818 -347.85195 0 1709500 -347.85195 -347.85195 -0.00048529691 -0.00047456383 -0.00082041681 -0.00016091008 -347.85195 0 1709600 -347.85195 -347.85195 -0.00027937756 -0.00034315161 -0.00038346469 -0.00011151638 -347.85195 0 1709661 -347.85195 -347.85195 -0.00022206829 -0.00016462341 -0.00028606503 -0.00021551643 -347.85195 0 Loop time of 36.1202 on 1 procs for 1035 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 = -347.848581593 -347.851951302 -347.851951302 Force two-norm initial, final = 1.06467 5.37368e-07 Force max component initial, final = 0.896434 3.50333e-07 Final line search alpha, max atom move = 1 3.50333e-07 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.936 | 32.936 | 32.936 | 0.0 | 91.18 Neigh | 0.75772 | 0.75772 | 0.75772 | 0.0 | 2.10 Comm | 0.66485 | 0.66485 | 0.66485 | 0.0 | 1.84 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0027733 | 0.0027733 | 0.0027733 | 0.0 | 0.01 Other | | 1.759 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 1709661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709661 -347.95238 -347.95238 -165.4627 392.37357 -182.35162 -706.41006 -347.95238 0 1709700 -347.95548 -347.95548 46.260164 0.64917576 -39.521616 177.65293 -347.95548 0 1709800 -347.95562 -347.95562 -1.2216348 -1.6258341 1.3082716 -3.3473419 -347.95562 0 1709900 -347.95562 -347.95562 -0.22475653 -0.74076092 -2.0321944 2.0986858 -347.95562 0 1710000 -347.95562 -347.95562 0.1700807 -0.85333625 -0.58233963 1.945918 -347.95562 0 1710100 -347.95562 -347.95562 -0.096672833 0.21459545 -0.37543779 -0.12917615 -347.95562 0 1710200 -347.95562 -347.95562 -0.37644014 -0.25422412 -0.43238831 -0.442708 -347.95562 0 1710300 -347.95562 -347.95562 -0.11270135 -0.072968936 -0.32281136 0.057676251 -347.95562 0 1710400 -347.95562 -347.95562 0.002084512 -0.011498986 -0.017032213 0.034784735 -347.95562 0 1710420 -347.95562 -347.95562 -0.020625009 -0.022465034 -0.024371614 -0.015038381 -347.95562 0 Loop time of 25.3774 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 = -347.952376449 -347.955623833 -347.955623833 Force two-norm initial, final = 1.04485 4.92973e-05 Force max component initial, final = 0.864991 2.98417e-05 Final line search alpha, max atom move = 1 2.98417e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.084 | 23.084 | 23.084 | 0.0 | 90.96 Neigh | 0.79946 | 0.79946 | 0.79946 | 0.0 | 3.15 Comm | 0.41091 | 0.41091 | 0.41091 | 0.0 | 1.62 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 1.081 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 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 : 1710420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710420 -348.04482 -348.04482 -147.17762 369.6371 -185.90071 -625.26925 -348.04482 0 1710500 -348.04731 -348.04731 26.399617 -0.79142586 15.970044 64.020232 -348.04731 0 1710600 -348.04741 -348.04741 -1.8390242 -4.8421666 -4.7689147 4.0940087 -348.04741 0 1710700 -348.04741 -348.04741 -1.1428789 -0.99717975 -0.94217994 -1.4892771 -348.04741 0 1710800 -348.04741 -348.04741 -0.47008646 0.032839322 -0.31324416 -1.1298546 -348.04741 0 1710900 -348.04741 -348.04741 0.0045415526 0.061392462 0.024935739 -0.072703544 -348.04741 0 1711000 -348.04741 -348.04741 -0.01444269 -0.010739576 -0.017156321 -0.015432172 -348.04741 0 1711100 -348.04741 -348.04741 0.0023827404 0.0056453795 0.0029607605 -0.0014579189 -348.04741 0 1711200 -348.04741 -348.04741 -8.4582128e-08 -3.6779688e-08 -4.0928601e-08 -1.760381e-07 -348.04741 0 1711300 -348.04741 -348.04741 -3.0065334e-11 1.024527e-09 -6.3670106e-10 -4.780219e-10 -348.04741 0 1711357 -348.04741 -348.04741 2.8559737e-09 -8.4260599e-10 5.7600594e-09 3.6504676e-09 -348.04741 0 Loop time of 31.3752 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.044820589 -348.047409868 -348.047409868 Force two-norm initial, final = 0.944509 8.77289e-12 Force max component initial, final = 0.765487 7.05174e-12 Final line search alpha, max atom move = 1 7.05174e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.369 | 28.369 | 28.369 | 0.0 | 90.42 Neigh | 1.0281 | 1.0281 | 1.0281 | 0.0 | 3.28 Comm | 0.66922 | 0.66922 | 0.66922 | 0.0 | 2.13 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.306 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711357 -348.11506 -348.11506 -109.79187 319.19763 -178.55468 -470.01857 -348.11506 0 1711400 -348.11648 -348.11648 -4.9489376 -1.4433686 -21.528212 8.1247673 -348.11648 0 1711500 -348.11657 -348.11657 0.95236068 0.28231987 2.0853133 0.48944891 -348.11657 0 1711600 -348.11658 -348.11658 -0.58290639 -1.4638105 -0.56166265 0.276754 -348.11658 0 1711700 -348.11658 -348.11658 -0.079692773 -0.20591344 -0.069931227 0.036766344 -348.11658 0 1711800 -348.11658 -348.11658 -0.028389318 -0.012992918 -0.017721479 -0.054453558 -348.11658 0 1711900 -348.11658 -348.11658 -0.0036642976 -0.0017043213 0.0015882985 -0.01087687 -348.11658 0 1711904 -348.11658 -348.11658 0.00012217337 0.00072259075 0.0013822574 -0.001738328 -348.11658 0 Loop time of 18.3798 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.115058427 -348.116576215 -348.116576215 Force two-norm initial, final = 0.748443 4.78482e-06 Force max component initial, final = 0.575326 2.12802e-06 Final line search alpha, max atom move = 1 2.12802e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.765 | 16.765 | 16.765 | 0.0 | 91.22 Neigh | 0.62798 | 0.62798 | 0.62798 | 0.0 | 3.42 Comm | 0.26873 | 0.26873 | 0.26873 | 0.0 | 1.46 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0012889 | 0.0012889 | 0.0012889 | 0.0 | 0.01 Other | | 0.7161 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1711904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711904 -348.15267 -348.15267 -59.031415 236.74594 -160.43715 -253.40303 -348.15267 0 1712000 -348.15314 -348.15314 10.815329 5.9749697 2.6988207 23.772197 -348.15314 0 1712100 -348.15315 -348.15315 0.024852683 0.10847252 -0.003967339 -0.029947129 -348.15315 0 1712200 -348.15315 -348.15315 0.58203534 0.36041691 0.81025822 0.57543088 -348.15315 0 1712300 -348.15315 -348.15315 0.084512482 0.061179539 0.22081768 -0.028459771 -348.15315 0 1712400 -348.15315 -348.15315 0.0030134849 0.028767383 0.038501492 -0.058228421 -348.15315 0 1712500 -348.15315 -348.15315 0.063150831 0.093104089 0.097539547 -0.0011911428 -348.15315 0 1712600 -348.15315 -348.15315 0.046853193 0.077811466 0.077641167 -0.014893054 -348.15315 0 1712700 -348.15315 -348.15315 -0.01680858 -0.018582626 -0.025446232 -0.0063968805 -348.15315 0 1712716 -348.15315 -348.15315 0.00015879313 -0.0063519636 -0.0055329495 0.012361293 -348.15315 0 Loop time of 27.1505 on 1 procs for 812 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.152665125 -348.153153676 -348.153153676 Force two-norm initial, final = 0.476994 2.2511e-05 Force max component initial, final = 0.310141 1.51299e-05 Final line search alpha, max atom move = 1 1.51299e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.654 | 24.654 | 24.654 | 0.0 | 90.81 Neigh | 0.95109 | 0.95109 | 0.95109 | 0.0 | 3.50 Comm | 0.50183 | 0.50183 | 0.50183 | 0.0 | 1.85 Output | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 1.041 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712716 -348.15012 -348.15012 7.4322975 132.65474 -130.95542 20.597572 -348.15012 0 1712800 -348.15018 -348.15018 -1.1784977 -1.7141744 1.322232 -3.1435508 -348.15018 0 1712900 -348.15018 -348.15018 -1.5890063 -2.0271192 -2.0419272 -0.69797249 -348.15018 0 1713000 -348.15018 -348.15018 -0.91838609 -1.0725167 0.023290884 -1.7059324 -348.15018 0 1713100 -348.15018 -348.15018 0.025299382 0.01709238 0.057308956 0.0014968096 -348.15018 0 1713200 -348.15018 -348.15018 0.013255864 0.00686046 0.01456167 0.018345463 -348.15018 0 1713262 -348.15018 -348.15018 8.4770534e-05 0.003366808 -0.014346409 0.011233912 -348.15018 0 Loop time of 17.8433 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.150122019 -348.150180248 -348.150180248 Force two-norm initial, final = 0.231437 2.75901e-05 Force max component initial, final = 0.162346 1.75593e-05 Final line search alpha, max atom move = 1 1.75593e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.607 | 16.607 | 16.607 | 0.0 | 93.07 Neigh | 0.2387 | 0.2387 | 0.2387 | 0.0 | 1.34 Comm | 0.37867 | 0.37867 | 0.37867 | 0.0 | 2.12 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.12 Other | | 0.5971 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 1713262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713262 -348.10497 -348.10497 73.668676 11.182106 -96.102393 305.92632 -348.10497 0 1713300 -348.10556 -348.10556 -38.871197 -53.777425 -32.337438 -30.498729 -348.10556 0 1713400 -348.1056 -348.1056 0.79374932 -0.19759514 1.1983896 1.3804535 -348.1056 0 1713500 -348.1056 -348.1056 -0.52434119 -1.8898058 0.29326327 0.023518968 -348.1056 0 1713600 -348.1056 -348.1056 -0.045368074 -0.54806119 0.77404998 -0.36209301 -348.1056 0 1713700 -348.1056 -348.1056 0.15448289 0.20616364 0.24728415 0.010000903 -348.1056 0 1713800 -348.1056 -348.1056 -0.033958745 0.0046824013 -0.010557159 -0.096001479 -348.1056 0 1713857 -348.1056 -348.1056 0.06043421 0.081059044 0.10124619 -0.0010026087 -348.1056 0 Loop time of 19.938 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 = -348.10497096 -348.105604703 -348.105604703 Force two-norm initial, final = 0.409051 0.000159442 Force max component initial, final = 0.374403 0.000123924 Final line search alpha, max atom move = 1 0.000123924 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.019 | 18.019 | 18.019 | 0.0 | 90.37 Neigh | 0.68769 | 0.68769 | 0.68769 | 0.0 | 3.45 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.97 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0016167 | 0.0016167 | 0.0016167 | 0.0 | 0.01 Other | | 1.037 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 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 : 1713857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713857 -348.02077 -348.02077 138.74588 -108.14457 -58.234198 582.61641 -348.02077 0 1713900 -348.0228 -348.0228 -42.530892 -13.673767 -30.016733 -83.902176 -348.0228 0 1714000 -348.02289 -348.02289 -0.90339192 1.1899279 -0.8847846 -3.0153191 -348.02289 0 1714100 -348.02289 -348.02289 0.41752934 1.5134105 -0.70263527 0.44181278 -348.02289 0 1714200 -348.02289 -348.02289 0.063493878 0.47498517 -0.40310292 0.11859938 -348.02289 0 1714300 -348.02289 -348.02289 -0.1401925 -0.33953016 -0.18179072 0.10074337 -348.02289 0 1714400 -348.02289 -348.02289 0.13797755 0.21128434 0.064190367 0.13845795 -348.02289 0 1714495 -348.02289 -348.02289 -0.0065439705 -0.032470318 0.0089178546 0.0039205522 -348.02289 0 Loop time of 21.4354 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 = -348.02076844 -348.022886464 -348.022886464 Force two-norm initial, final = 0.75865 5.28655e-05 Force max component initial, final = 0.71308 3.97517e-05 Final line search alpha, max atom move = 1 3.97517e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.353 | 19.353 | 19.353 | 0.0 | 90.28 Neigh | 0.68125 | 0.68125 | 0.68125 | 0.0 | 3.18 Comm | 0.45473 | 0.45473 | 0.45473 | 0.0 | 2.12 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.10 Other | | 0.9241 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 Neighbor list builds = 69 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714495 -347.90613 -347.90613 191.89856 -212.19217 -23.944746 811.8326 -347.90613 0 1714500 -347.90877 -347.90877 -75.526042 19.511287 -162.10329 -83.986123 -347.90877 0 1714600 -347.91008 -347.91008 -4.9680357 -22.483665 -1.1946097 8.7741677 -347.91008 0 1714700 -347.91009 -347.91009 0.84192415 -0.70811363 3.8450108 -0.61112471 -347.91009 0 1714800 -347.91009 -347.91009 0.57815336 0.99238934 -1.084423 1.8264938 -347.91009 0 1714900 -347.91009 -347.91009 -0.21656188 -0.4884792 -0.34485496 0.18364852 -347.91009 0 1715000 -347.91009 -347.91009 -0.015485329 0.13620868 -0.16590196 -0.016762705 -347.91009 0 1715100 -347.91009 -347.91009 -0.034319835 0.04040243 -0.080019033 -0.063342902 -347.91009 0 1715200 -347.91009 -347.91009 0.0079726938 0.036088507 0.032129361 -0.044299787 -347.91009 0 1715300 -347.91009 -347.91009 0.068715038 0.026058056 0.025599525 0.15448753 -347.91009 0 1715400 -347.91009 -347.91009 -0.018452018 -0.1176543 -0.018256713 0.080554955 -347.91009 0 1715500 -347.91009 -347.91009 0.057655413 0.0076275085 0.01649435 0.14884438 -347.91009 0 1715600 -347.91009 -347.91009 -0.047630344 -0.01222391 -0.051023074 -0.079644049 -347.91009 0 1715700 -347.91009 -347.91009 -0.013045598 -0.0064677423 -0.0012693679 -0.031399684 -347.91009 0 1715800 -347.91009 -347.91009 -0.013067299 -0.002830307 -0.005739138 -0.030632451 -347.91009 0 1715900 -347.91009 -347.91009 -0.00086964407 -0.00067434504 -0.0010647164 -0.00086987074 -347.91009 0 1716000 -347.91009 -347.91009 -0.0011369353 -0.0011754386 -0.0015037164 -0.00073165097 -347.91009 0 1716100 -347.91009 -347.91009 -5.3621008e-07 5.7585222e-05 7.8133741e-05 -0.00013732759 -347.91009 0 1716200 -347.91009 -347.91009 -6.6461496e-09 -6.981479e-09 4.0905567e-09 -1.7047526e-08 -347.91009 0 1716300 -347.91009 -347.91009 -3.7474714e-09 -1.1216996e-08 -3.6538627e-09 3.6284449e-09 -347.91009 0 1716301 -347.91009 -347.91009 5.0842794e-09 8.1432613e-09 2.0039655e-09 5.1056114e-09 -347.91009 0 Loop time of 59.2391 on 1 procs for 1806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.906127872 -347.910094462 -347.910094462 Force two-norm initial, final = 1.06778 1.61771e-11 Force max component initial, final = 0.993769 9.97224e-12 Final line search alpha, max atom move = 1 9.97224e-12 Iterations, force evaluations = 1806 3612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.807 | 54.807 | 54.807 | 0.0 | 92.52 Neigh | 1.0318 | 1.0318 | 1.0318 | 0.0 | 1.74 Comm | 0.7812 | 0.7812 | 0.7812 | 0.0 | 1.32 Output | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.00 Modify | 0.0051148 | 0.0051148 | 0.0051148 | 0.0 | 0.01 Other | | 2.613 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716301 -347.77222 -347.77222 228.66015 -291.21841 7.1111278 970.08775 -347.77222 0 1716400 -347.77766 -347.77766 9.1442941 -26.522212 28.892064 25.06303 -347.77766 0 1716500 -347.77771 -347.77771 -0.21724195 4.2641789 -4.6852278 -0.23067699 -347.77771 0 1716600 -347.77771 -347.77771 0.075521651 0.041958129 -0.5037453 0.68835212 -347.77771 0 1716700 -347.77771 -347.77771 -0.020791637 -0.2572179 -0.76103465 0.95587764 -347.77771 0 1716800 -347.77771 -347.77771 0.22909663 0.043016721 0.61814596 0.026127218 -347.77771 0 1716900 -347.77771 -347.77771 -0.08650542 0.22035152 -0.267688 -0.21217978 -347.77771 0 1717000 -347.77771 -347.77771 0.16778657 0.084300406 0.25068063 0.16837868 -347.77771 0 1717100 -347.77771 -347.77771 0.083389397 -0.014213545 0.069721848 0.19465989 -347.77771 0 1717200 -347.77771 -347.77771 -0.077848657 -0.083156065 -0.087695721 -0.062694186 -347.77771 0 1717294 -347.77771 -347.77771 0.028886624 0.034990672 0.040086149 0.011583049 -347.77771 0 Loop time of 33.3349 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.772219097 -347.777712557 -347.777712557 Force two-norm initial, final = 1.28698 6.72516e-05 Force max component initial, final = 1.18774 4.90889e-05 Final line search alpha, max atom move = 1 4.90889e-05 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.375 | 30.375 | 30.375 | 0.0 | 91.12 Neigh | 0.94784 | 0.94784 | 0.94784 | 0.0 | 2.84 Comm | 0.60326 | 0.60326 | 0.60326 | 0.0 | 1.81 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.019112 | 0.019112 | 0.019112 | 0.0 | 0.06 Other | | 1.389 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 1717294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717294 -347.63023 -347.63023 247.20362 -341.59675 26.576098 1056.6315 -347.63023 0 1717300 -347.63445 -347.63445 20.678059 15.97605 50.685482 -4.627353 -347.63445 0 1717400 -347.63652 -347.63652 -0.55264493 4.3936744 -12.520192 6.4685833 -347.63652 0 1717500 -347.63653 -347.63653 -0.20957516 -0.70978628 2.6518066 -2.5707458 -347.63653 0 1717600 -347.63653 -347.63653 0.2700333 0.50566511 0.46128162 -0.15684683 -347.63653 0 1717700 -347.63653 -347.63653 -0.1361589 0.23880025 -0.076164345 -0.57111262 -347.63653 0 1717800 -347.63653 -347.63653 0.12379533 0.20484896 0.15609525 0.010441786 -347.63653 0 1717900 -347.63653 -347.63653 0.10879876 0.12605169 0.1171059 0.083238691 -347.63653 0 1718000 -347.63653 -347.63653 0.3490656 0.43140531 0.3157094 0.30008208 -347.63653 0 1718100 -347.63653 -347.63653 -0.010443468 -0.030841891 -0.0048896699 0.0044011563 -347.63653 0 1718200 -347.63653 -347.63653 -0.0042160657 -0.01743672 0.0061042644 -0.0013157416 -347.63653 0 1718300 -347.63653 -347.63653 0.0034164118 0.0051898591 0.0016582849 0.0034010914 -347.63653 0 1718400 -347.63653 -347.63653 2.9135092e-06 -3.6023103e-05 -3.2719228e-05 7.7482859e-05 -347.63653 0 1718500 -347.63653 -347.63653 -8.2363544e-08 -1.6229862e-07 -3.0914848e-08 -5.3877166e-08 -347.63653 0 1718547 -347.63653 -347.63653 1.0680368e-07 3.2781744e-08 1.9508503e-07 9.2544269e-08 -347.63653 0 Loop time of 41.5586 on 1 procs for 1253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.630233308 -347.636529403 -347.636529403 Force two-norm initial, final = 1.40974 2.69057e-10 Force max component initial, final = 1.29402 2.38959e-10 Final line search alpha, max atom move = 1 2.38959e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.179 | 38.179 | 38.179 | 0.0 | 91.87 Neigh | 0.73743 | 0.73743 | 0.73743 | 0.0 | 1.77 Comm | 0.59013 | 0.59013 | 0.59013 | 0.0 | 1.42 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.00 Modify | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.10 Other | | 2.012 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1718547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718547 -347.48986 -347.48986 246.92469 -361.38317 39.51549 1062.6418 -347.48986 0 1718600 -347.49592 -347.49592 29.698256 32.902715 23.626528 32.565526 -347.49592 0 1718700 -347.4961 -347.4961 1.84015 3.250859 4.8491885 -2.5795974 -347.4961 0 1718800 -347.49611 -347.49611 -0.28038498 -2.3714635 -1.6196856 3.1499942 -347.49611 0 1718900 -347.49611 -347.49611 -0.13598492 0.83539727 0.091625993 -1.334978 -347.49611 0 1719000 -347.49611 -347.49611 0.50324787 1.1901487 0.46390886 -0.14431394 -347.49611 0 1719100 -347.49611 -347.49611 0.0023791587 0.00074270617 0.0009527758 0.0054419942 -347.49611 0 1719126 -347.49611 -347.49611 -4.021728e-05 -0.0017351027 -0.0019231442 0.0035375951 -347.49611 0 Loop time of 19.6864 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 = -347.489856213 -347.496105852 -347.496105852 Force two-norm initial, final = 1.42464 1.0532e-05 Force max component initial, final = 1.30174 4.33296e-06 Final line search alpha, max atom move = 1 4.33296e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.666 | 17.666 | 17.666 | 0.0 | 89.74 Neigh | 0.81928 | 0.81928 | 0.81928 | 0.0 | 4.16 Comm | 0.38981 | 0.38981 | 0.38981 | 0.0 | 1.98 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.01 Other | | 0.809 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1719126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719126 -347.35858 -347.35858 233.36555 -355.07376 45.536957 1009.6334 -347.35858 0 1719200 -347.36405 -347.36405 -13.824877 -10.623453 -29.047425 -1.8037531 -347.36405 0 1719300 -347.36412 -347.36412 -2.9223311 -3.022773 -2.1461301 -3.5980902 -347.36412 0 1719400 -347.36412 -347.36412 -1.3268518 -1.9443695 -0.6076281 -1.4285579 -347.36412 0 1719500 -347.36412 -347.36412 0.58476221 1.2700645 0.54967816 -0.065455993 -347.36412 0 1719600 -347.36412 -347.36412 0.20254481 0.40076434 0.14310983 0.06376025 -347.36412 0 1719700 -347.36412 -347.36412 0.061336907 -0.017701522 -0.021228629 0.22294087 -347.36412 0 1719800 -347.36412 -347.36412 -0.060981165 -0.08793873 -0.095955533 0.00095076857 -347.36412 0 1719900 -347.36412 -347.36412 0.00015625332 0.0017404114 -0.0040855475 0.002813896 -347.36412 0 1720000 -347.36412 -347.36412 3.66972e-05 -3.7098111e-05 -0.00013038896 0.00027757867 -347.36412 0 1720047 -347.36412 -347.36412 -3.4440316e-08 -1.3633365e-06 9.1504432e-07 3.4497121e-07 -347.36412 0 Loop time of 30.6102 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.358581128 -347.36412267 -347.36412267 Force two-norm initial, final = 1.35811 3.06012e-09 Force max component initial, final = 1.23716 1.6714e-09 Final line search alpha, max atom move = 1 1.6714e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.957 | 27.957 | 27.957 | 0.0 | 91.33 Neigh | 0.64535 | 0.64535 | 0.64535 | 0.0 | 2.11 Comm | 0.51862 | 0.51862 | 0.51862 | 0.0 | 1.69 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.07 Other | | 1.466 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1720047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720047 -347.24196 -347.24196 209.50108 -325.59871 44.868241 909.2337 -347.24196 0 1720100 -347.24626 -347.24626 -122.03997 -63.191862 -125.97909 -176.94895 -347.24626 0 1720200 -347.24639 -347.24639 -0.23535374 -1.3478197 0.27251161 0.36924688 -347.24639 0 1720300 -347.24639 -347.24639 -1.6256803 -0.7445012 0.066144317 -4.198684 -347.24639 0 1720400 -347.24639 -347.24639 -0.33793169 -0.46725833 -1.2399532 0.69341648 -347.24639 0 1720500 -347.24639 -347.24639 -0.083017365 -0.15022225 -0.11298207 0.014152229 -347.24639 0 1720600 -347.24639 -347.24639 0.12477624 0.13833969 0.14059803 0.095390995 -347.24639 0 1720700 -347.24639 -347.24639 0.051516646 0.071556304 0.072054559 0.010939077 -347.24639 0 1720800 -347.24639 -347.24639 0.0025593746 0.013408051 -0.0047166488 -0.0010132781 -347.24639 0 1720900 -347.24639 -347.24639 -0.0011872573 -0.0028721247 -0.0014171761 0.00072752895 -347.24639 0 1721000 -347.24639 -347.24639 -0.000645677 0.0014111546 -0.00017770997 -0.0031704756 -347.24639 0 1721100 -347.24639 -347.24639 6.4281602e-05 4.4064882e-05 2.8120042e-05 0.00012065988 -347.24639 0 1721105 -347.24639 -347.24639 -0.00038700211 -0.00036121311 -0.00039557195 -0.00040422128 -347.24639 0 Loop time of 35.192 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.241960031 -347.246388339 -347.246388339 Force two-norm initial, final = 1.2252 8.25965e-07 Force max component initial, final = 1.11445 4.95406e-07 Final line search alpha, max atom move = 1 4.95406e-07 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.378 | 32.378 | 32.378 | 0.0 | 92.00 Neigh | 0.77317 | 0.77317 | 0.77317 | 0.0 | 2.20 Comm | 0.60065 | 0.60065 | 0.60065 | 0.0 | 1.71 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.0029716 | 0.0029716 | 0.0029716 | 0.0 | 0.01 Other | | 1.437 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 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 : 1721105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721105 -347.14386 -347.14386 176.79468 -282.13091 40.668495 771.84646 -347.14386 0 1721200 -347.14701 -347.14701 -1.0893678 -1.93507 -0.049207892 -1.2838255 -347.14701 0 1721300 -347.14703 -347.14703 -0.34552133 0.28202215 -0.64626423 -0.67232191 -347.14703 0 1721400 -347.14703 -347.14703 -0.44423433 0.15246561 -0.88131405 -0.60385456 -347.14703 0 1721500 -347.14703 -347.14703 0.35733887 -0.80595609 0.28595365 1.592019 -347.14703 0 1721600 -347.14703 -347.14703 -0.042675198 -0.15282254 0.0036211124 0.021175838 -347.14703 0 1721700 -347.14703 -347.14703 0.0008570242 0.0033141167 -0.0011939354 0.00045089121 -347.14703 0 1721799 -347.14703 -347.14703 -0.0015420843 0.0013597544 0.0017822326 -0.00776824 -347.14703 0 Loop time of 23.4412 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.143862402 -347.147028047 -347.147028047 Force two-norm initial, final = 1.04233 1.01901e-05 Force max component initial, final = 0.946295 9.52326e-06 Final line search alpha, max atom move = 1 9.52326e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.308 | 21.308 | 21.308 | 0.0 | 90.90 Neigh | 0.72167 | 0.72167 | 0.72167 | 0.0 | 3.08 Comm | 0.56986 | 0.56986 | 0.56986 | 0.0 | 2.43 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.01 Other | | 0.8398 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1721799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721799 -347.06687 -347.06687 140.09465 -222.62447 33.003382 609.90503 -347.06687 0 1721800 -347.06701 -347.06701 -97.248345 -124.81321 -59.571562 -107.36027 -347.06701 0 1721900 -347.06881 -347.06881 14.601696 26.320754 24.935286 -7.4509512 -347.06881 0 1722000 -347.06884 -347.06884 0.73636682 3.0566887 2.9775288 -3.825117 -347.06884 0 1722100 -347.06884 -347.06884 -0.245001 -0.57923171 -0.46266669 0.3068954 -347.06884 0 1722200 -347.06884 -347.06884 -0.25716846 -0.24916291 -0.20656015 -0.31578232 -347.06884 0 1722300 -347.06884 -347.06884 0.058027328 -0.16037123 0.10320992 0.23124329 -347.06884 0 1722400 -347.06884 -347.06884 0.0019887205 -0.015562171 -0.00038373249 0.021912065 -347.06884 0 1722500 -347.06884 -347.06884 -0.012796126 -0.020808721 -0.0054665322 -0.012113125 -347.06884 0 1722600 -347.06884 -347.06884 -0.00052267228 0.00044478716 -0.0013173966 -0.0006954074 -347.06884 0 1722640 -347.06884 -347.06884 -0.00097854832 -0.00022968371 -0.0019076499 -0.00079831131 -347.06884 0 Loop time of 28.8016 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.066866238 -347.068836947 -347.068836947 Force two-norm initial, final = 0.823459 3.01566e-06 Force max component initial, final = 0.747919 2.33962e-06 Final line search alpha, max atom move = 1 2.33962e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.571 | 25.571 | 25.571 | 0.0 | 88.78 Neigh | 1.3692 | 1.3692 | 1.3692 | 0.0 | 4.75 Comm | 0.56516 | 0.56516 | 0.56516 | 0.0 | 1.96 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.01 Other | | 1.294 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 154 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 : 1722640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722640 -347.01262 -347.01262 100.13652 -156.15014 25.195215 431.36447 -347.01262 0 1722700 -347.01359 -347.01359 4.0327216 3.6730924 8.8606509 -0.43557866 -347.01359 0 1722800 -347.01361 -347.01361 -0.71402101 -1.1319135 -0.73165244 -0.27849714 -347.01361 0 1722900 -347.01361 -347.01361 0.30589495 0.76293069 0.12061324 0.034140919 -347.01361 0 1723000 -347.01361 -347.01361 0.0016521454 0.0082716713 0.020285993 -0.023601228 -347.01361 0 1723100 -347.01361 -347.01361 -0.019225788 -0.017501275 -0.068565782 0.028389694 -347.01361 0 1723200 -347.01361 -347.01361 2.5639834e-05 0.0043492661 -0.0023919161 -0.0018804304 -347.01361 0 1723300 -347.01361 -347.01361 -7.6155898e-07 -5.8888974e-06 4.9458167e-06 -1.3415963e-06 -347.01361 0 1723400 -347.01361 -347.01361 6.9956382e-08 7.6304231e-08 7.4234095e-09 1.2614151e-07 -347.01361 0 1723439 -347.01361 -347.01361 -1.278251e-08 -3.2107844e-09 -1.2926655e-08 -2.221009e-08 -347.01361 0 Loop time of 26.3665 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.012621876 -347.013613663 -347.013613663 Force two-norm initial, final = 0.582053 3.19885e-11 Force max component initial, final = 0.529072 2.72399e-11 Final line search alpha, max atom move = 1 2.72399e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.075 | 24.075 | 24.075 | 0.0 | 91.31 Neigh | 0.57082 | 0.57082 | 0.57082 | 0.0 | 2.16 Comm | 0.57455 | 0.57455 | 0.57455 | 0.0 | 2.18 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 1.144 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1723439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723439 -346.98212 -346.98212 55.87809 -89.395118 13.910199 243.11919 -346.98212 0 1723500 -346.98243 -346.98243 7.642917 40.828616 -11.413622 -6.4862435 -346.98243 0 1723600 -346.98245 -346.98245 -1.6171852 -1.0484434 -0.8354058 -2.9677063 -346.98245 0 1723700 -346.98245 -346.98245 -0.32924454 -1.561229 0.23749441 0.33600095 -346.98245 0 1723800 -346.98245 -346.98245 0.9568403 0.64793145 0.34608687 1.8765026 -346.98245 0 1723900 -346.98245 -346.98245 -0.088575253 -0.082074485 -0.061441448 -0.12220982 -346.98245 0 1723936 -346.98245 -346.98245 -0.066118605 -0.039333201 -0.14519397 -0.013828648 -346.98245 0 Loop time of 16.444 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.982120458 -346.98244694 -346.98244694 Force two-norm initial, final = 0.328905 0.000188359 Force max component initial, final = 0.298226 0.000178114 Final line search alpha, max atom move = 1 0.000178114 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.021 | 15.021 | 15.021 | 0.0 | 91.35 Neigh | 0.41486 | 0.41486 | 0.41486 | 0.0 | 2.52 Comm | 0.32716 | 0.32716 | 0.32716 | 0.0 | 1.99 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.01 Other | | 0.6794 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1723936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723936 -346.97584 -346.97584 11.373797 -19.647442 2.5313758 51.237456 -346.97584 0 1724000 -346.97587 -346.97587 2.052573 -0.35649543 3.1802756 3.3339387 -346.97587 0 1724100 -346.97587 -346.97587 -1.6810609 -1.1538952 -0.67602983 -3.2132577 -346.97587 0 1724200 -346.97587 -346.97587 0.481304 0.46091056 -0.046226748 1.0292282 -346.97587 0 1724300 -346.97587 -346.97587 -0.0016571726 0.028653006 0.014726266 -0.04835079 -346.97587 0 1724400 -346.97587 -346.97587 0.041516963 0.043052048 0.032138657 0.049360184 -346.97587 0 1724500 -346.97587 -346.97587 0.004434829 0.0026777377 0.0048173849 0.0058093644 -346.97587 0 1724600 -346.97587 -346.97587 0.0012452605 0.0022925839 0.00015775012 0.0012854475 -346.97587 0 1724700 -346.97587 -346.97587 -4.8182528e-05 2.0667459e-06 -0.00017479015 2.8175818e-05 -346.97587 0 1724744 -346.97587 -346.97587 9.4720902e-09 6.072876e-09 2.0766508e-08 1.5768869e-09 -346.97587 0 Loop time of 26.1948 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.975841798 -346.975871109 -346.975871109 Force two-norm initial, final = 0.0718314 1.03943e-10 Force max component initial, final = 0.0628559 2.79369e-11 Final line search alpha, max atom move = 1 2.79369e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.398 | 24.398 | 24.398 | 0.0 | 93.14 Neigh | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.75 Comm | 0.34342 | 0.34342 | 0.34342 | 0.0 | 1.31 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.01 Other | | 1.256 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1724744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724744 -346.99387 -346.99387 -31.879194 51.714001 -7.8995147 -139.45207 -346.99387 0 1724800 -346.99398 -346.99398 -13.616646 -25.069696 -7.9552603 -7.8249816 -346.99398 0 1724900 -346.99398 -346.99398 1.280269 0.66303847 3.2144352 -0.03666678 -346.99398 0 1725000 -346.99399 -346.99399 1.3215564 2.1708712 -1.0249856 2.8187837 -346.99399 0 1725100 -346.99399 -346.99399 0.070207091 -0.066561429 0.61855993 -0.34137723 -346.99399 0 1725200 -346.99399 -346.99399 0.053990092 -0.014121856 0.069131241 0.10696089 -346.99399 0 1725300 -346.99399 -346.99399 0.01296735 0.005882656 -0.010997084 0.044016476 -346.99399 0 Loop time of 18.2261 on 1 procs for 556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.993867114 -346.99398579 -346.99398579 Force two-norm initial, final = 0.189311 5.69521e-05 Force max component initial, final = 0.171076 5.39989e-05 Final line search alpha, max atom move = 1 5.39989e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.79 | 16.79 | 16.79 | 0.0 | 92.12 Neigh | 0.31127 | 0.31127 | 0.31127 | 0.0 | 1.71 Comm | 0.36371 | 0.36371 | 0.36371 | 0.0 | 2.00 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 0.01 Other | | 0.7598 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1725300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725300 -347.03589 -347.03589 -74.367754 118.18115 -18.194851 -323.08956 -347.03589 0 1725400 -347.03646 -347.03646 6.769079 3.748982 0.78180283 15.776452 -347.03646 0 1725500 -347.03647 -347.03647 0.087642324 0.4710223 -0.36371651 0.15562118 -347.03647 0 1725600 -347.03647 -347.03647 0.59400463 0.34074076 0.41828614 1.022987 -347.03647 0 1725700 -347.03647 -347.03647 -0.041927264 -0.76210896 0.76214998 -0.12582282 -347.03647 0 1725800 -347.03647 -347.03647 -0.042489785 -0.084695965 -0.11745465 0.074681265 -347.03647 0 1725900 -347.03647 -347.03647 -0.012050332 -0.0090505088 -0.0071141155 -0.019986372 -347.03647 0 1726000 -347.03647 -347.03647 0.00066151134 -0.0036976565 0.0019790151 0.0037031754 -347.03647 0 1726100 -347.03647 -347.03647 -0.00016483168 4.1517635e-07 -5.4497296e-05 -0.00044041291 -347.03647 0 1726200 -347.03647 -347.03647 7.8320539e-05 -1.8087605e-05 0.00010815951 0.00014488971 -347.03647 0 1726300 -347.03647 -347.03647 -5.3530194e-07 -7.7342663e-07 1.3848959e-06 -2.2173751e-06 -347.03647 0 1726361 -347.03647 -347.03647 -8.1381681e-07 -5.7638251e-07 -1.0288427e-06 -8.3622523e-07 -347.03647 0 Loop time of 35.8499 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.035889801 -347.036469647 -347.036469647 Force two-norm initial, final = 0.436476 1.81245e-09 Force max component initial, final = 0.396341 1.26202e-09 Final line search alpha, max atom move = 1 1.26202e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.121 | 32.121 | 32.121 | 0.0 | 89.60 Neigh | 1.6616 | 1.6616 | 1.6616 | 0.0 | 4.63 Comm | 0.57596 | 0.57596 | 0.57596 | 0.0 | 1.61 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0022931 | 0.0022931 | 0.0022931 | 0.0 | 0.01 Other | | 1.488 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 170 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 : 1726361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726361 -347.10118 -347.10118 -114.64979 180.78004 -27.317391 -497.41202 -347.10118 0 1726400 -347.10248 -347.10248 -6.6273225 -19.725826 0.24663806 -0.40277963 -347.10248 0 1726500 -347.10255 -347.10255 -0.14654558 0.81433772 0.18212027 -1.4360947 -347.10255 0 1726600 -347.10255 -347.10255 0.52507002 -0.65669285 2.4007672 -0.16886429 -347.10255 0 1726700 -347.10255 -347.10255 -0.4592723 -1.1185285 0.1926042 -0.45189258 -347.10255 0 1726800 -347.10255 -347.10255 -0.089049301 -0.057713262 -0.11430626 -0.095128378 -347.10255 0 1726900 -347.10255 -347.10255 -0.0012705236 -0.0072851179 -0.0079753543 0.011448901 -347.10255 0 1727000 -347.10255 -347.10255 -0.0026312831 0.0039316181 -0.00075009303 -0.011075374 -347.10255 0 1727100 -347.10255 -347.10255 -0.0046186393 -0.00016412166 -0.017361144 0.0036693475 -347.10255 0 1727200 -347.10255 -347.10255 0.00090876593 0.001526831 0.0012302361 -3.0769206e-05 -347.10255 0 1727300 -347.10255 -347.10255 0.0014697017 0.00079946356 0.0008671067 0.0027425347 -347.10255 0 1727400 -347.10255 -347.10255 -3.6143029e-05 -0.0006373469 -0.00014614462 0.00067506243 -347.10255 0 1727500 -347.10255 -347.10255 -2.6922822e-08 -5.0497786e-08 -1.3398413e-08 -1.6872267e-08 -347.10255 0 1727600 -347.10255 -347.10255 1.9621645e-09 -2.5224686e-09 7.2795097e-09 1.1294525e-09 -347.10255 0 1727601 -347.10255 -347.10255 -2.16625e-08 -3.3623966e-08 -1.5210499e-08 -1.6153034e-08 -347.10255 0 Loop time of 40.7401 on 1 procs for 1240 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.10118252 -347.102554558 -347.102554558 Force two-norm initial, final = 0.671153 4.9819e-11 Force max component initial, final = 0.610126 4.12331e-11 Final line search alpha, max atom move = 1 4.12331e-11 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.724 | 37.724 | 37.724 | 0.0 | 92.60 Neigh | 0.75342 | 0.75342 | 0.75342 | 0.0 | 1.85 Comm | 0.71725 | 0.71725 | 0.71725 | 0.0 | 1.76 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.023065 | 0.023065 | 0.023065 | 0.0 | 0.06 Other | | 1.522 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51905 ave 51905 max 51905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51905 Ave neighs/atom = 447.457 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 : 1727601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727601 -347.18844 -347.18844 -149.73862 239.16083 -34.579271 -653.79743 -347.18844 0 1727700 -347.19083 -347.19083 -7.5085807 -12.938016 -6.2297694 -3.3579566 -347.19083 0 1727800 -347.19085 -347.19085 -0.17192696 0.7232843 -0.83164943 -0.40741576 -347.19085 0 1727900 -347.19085 -347.19085 0.31366283 2.8062036 -0.72651579 -1.1386994 -347.19085 0 1728000 -347.19085 -347.19085 -0.15792254 -0.16251833 -0.3061578 -0.0050914736 -347.19085 0 1728100 -347.19085 -347.19085 0.14094183 0.068218391 -0.0038654354 0.35847254 -347.19085 0 1728200 -347.19085 -347.19085 -0.039516895 -0.10359172 -0.018827338 0.0038683689 -347.19085 0 1728300 -347.19085 -347.19085 -0.0023067332 0.0027937442 -0.00070040344 -0.0090135404 -347.19085 0 1728400 -347.19085 -347.19085 -0.0010858231 -0.00040140494 -0.00022394745 -0.0026321169 -347.19085 0 1728500 -347.19085 -347.19085 -0.00390809 2.4126198e-05 -0.005247199 -0.0065011971 -347.19085 0 1728564 -347.19085 -347.19085 -0.0058697323 -0.0017301299 -0.0069420539 -0.008937013 -347.19085 0 Loop time of 31.777 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.188435947 -347.190847924 -347.190847924 Force two-norm initial, final = 0.882849 1.58955e-05 Force max component initial, final = 0.801826 1.09612e-05 Final line search alpha, max atom move = 1 1.09612e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.135 | 29.135 | 29.135 | 0.0 | 91.69 Neigh | 0.48227 | 0.48227 | 0.48227 | 0.0 | 1.52 Comm | 0.55567 | 0.55567 | 0.55567 | 0.0 | 1.75 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021362 | 0.0021362 | 0.0021362 | 0.0 | 0.01 Other | | 1.601 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728564 -347.29555 -347.29555 -181.12717 284.92258 -38.529205 -789.77487 -347.29555 0 1728600 -347.29894 -347.29894 -4.6584554 35.444971 12.936013 -62.35635 -347.29894 0 1728700 -347.29912 -347.29912 1.6499768 2.4210404 3.6593885 -1.1304984 -347.29912 0 1728800 -347.29913 -347.29913 -0.68050283 -0.52458347 0.70704544 -2.2239705 -347.29913 0 1728900 -347.29913 -347.29913 -0.43602779 -0.54422065 0.54326647 -1.3071292 -347.29913 0 1729000 -347.29913 -347.29913 0.22327688 0.55471849 0.21617001 -0.10105787 -347.29913 0 1729100 -347.29913 -347.29913 -0.21896291 -0.16375768 -0.29982806 -0.19330298 -347.29913 0 1729200 -347.29913 -347.29913 -0.16118 -0.16900486 -0.072079358 -0.24245579 -347.29913 0 1729300 -347.29913 -347.29913 -0.050818526 -0.076959933 -0.09433304 0.018837393 -347.29913 0 1729333 -347.29913 -347.29913 0.030618942 0.019756881 -0.0030621003 0.075162044 -347.29913 0 Loop time of 25.9213 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 = -347.295548568 -347.299133294 -347.299133294 Force two-norm initial, final = 1.0648 9.5944e-05 Force max component initial, final = 0.968396 9.21691e-05 Final line search alpha, max atom move = 1 9.21691e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.574 | 23.574 | 23.574 | 0.0 | 90.94 Neigh | 0.90838 | 0.90838 | 0.90838 | 0.0 | 3.50 Comm | 0.39776 | 0.39776 | 0.39776 | 0.0 | 1.53 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017374 | 0.0017374 | 0.0017374 | 0.0 | 0.01 Other | | 1.039 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1729333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729333 -347.41933 -347.41933 -206.53626 317.98529 -41.128877 -896.46519 -347.41933 0 1729400 -347.42393 -347.42393 -37.344696 -37.623995 21.59556 -96.005653 -347.42393 0 1729500 -347.42405 -347.42405 1.2814135 -5.3370883 4.3895623 4.7917665 -347.42405 0 1729600 -347.42405 -347.42405 0.09059039 -0.84002677 0.74201236 0.36978558 -347.42405 0 1729700 -347.42405 -347.42405 0.13078054 0.12378473 -0.22407539 0.49263229 -347.42405 0 1729800 -347.42405 -347.42405 0.56710471 0.71513415 0.6571131 0.32906689 -347.42405 0 1729900 -347.42405 -347.42405 -0.12503108 -0.11484082 0.043445706 -0.30369813 -347.42405 0 1730000 -347.42405 -347.42405 0.031127728 0.25192446 0.072127709 -0.23066898 -347.42405 0 1730100 -347.42405 -347.42405 -0.11155688 -0.12770628 -0.008712253 -0.1982521 -347.42405 0 1730200 -347.42405 -347.42405 -0.04039415 -0.011234052 -0.00078696832 -0.10916143 -347.42405 0 1730300 -347.42405 -347.42405 -0.037115838 0.0011859913 -0.0015288271 -0.11100468 -347.42405 0 1730400 -347.42405 -347.42405 0.031384111 0.078207718 0.084061187 -0.068116573 -347.42405 0 1730500 -347.42405 -347.42405 0.00092772435 0.0077789115 0.00024994991 -0.0052456883 -347.42405 0 1730600 -347.42405 -347.42405 0.0077485861 0.0087254176 0.027925693 -0.013405352 -347.42405 0 1730662 -347.42405 -347.42405 -3.5407051e-05 -0.00049043637 -0.00033518837 0.00071940358 -347.42405 0 Loop time of 43.8578 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.419327129 -347.424053778 -347.424053778 Force two-norm initial, final = 1.20662 1.31518e-06 Force max component initial, final = 1.09895 8.81993e-07 Final line search alpha, max atom move = 1 8.81993e-07 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.47 | 40.47 | 40.47 | 0.0 | 92.28 Neigh | 1.0736 | 1.0736 | 1.0736 | 0.0 | 2.45 Comm | 0.59241 | 0.59241 | 0.59241 | 0.0 | 1.35 Output | 0.021003 | 0.021003 | 0.021003 | 0.0 | 0.05 Modify | 0.0028985 | 0.0028985 | 0.0028985 | 0.0 | 0.01 Other | | 1.698 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1730662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730662 -347.55515 -347.55515 -223.46786 333.69314 -38.929895 -965.16683 -347.55515 0 1730700 -347.56047 -347.56047 33.566674 45.032682 43.227513 12.439826 -347.56047 0 1730800 -347.56074 -347.56074 -10.746526 -16.51131 -12.267109 -3.4611597 -347.56074 0 1730900 -347.56076 -347.56076 0.28580452 0.39195052 -0.29882821 0.76429125 -347.56076 0 1731000 -347.56076 -347.56076 0.83369908 2.1633401 -2.0782312 2.4159884 -347.56076 0 1731100 -347.56076 -347.56076 -0.48987165 -0.69548631 -1.1811643 0.40703569 -347.56076 0 1731200 -347.56076 -347.56076 -0.040493326 0.0802358 -0.080294259 -0.12142152 -347.56076 0 1731300 -347.56076 -347.56076 0.002332687 0.014846334 0.004934256 -0.012782529 -347.56076 0 1731400 -347.56076 -347.56076 0.0035620919 0.0082793714 0.0033311412 -0.00092423682 -347.56076 0 1731464 -347.56076 -347.56076 -0.00033811972 0.002450491 -0.0014116161 -0.002053234 -347.56076 0 Loop time of 27.5862 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.555145664 -347.560757705 -347.560757705 Force two-norm initial, final = 1.29579 4.67228e-06 Force max component initial, final = 1.18285 3.00165e-06 Final line search alpha, max atom move = 1 3.00165e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 87.62 Neigh | 1.7834 | 1.7834 | 1.7834 | 0.0 | 6.46 Comm | 0.39989 | 0.39989 | 0.39989 | 0.0 | 1.45 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.08 Other | | 1.21 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 174 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 : 1731464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731464 -347.69658 -347.69658 -228.88995 329.63588 -29.782024 -986.5237 -347.69658 0 1731500 -347.70221 -347.70221 -67.951392 -136.87639 -187.63179 120.654 -347.70221 0 1731600 -347.70256 -347.70256 -21.200341 -28.001234 -30.859862 -4.7399255 -347.70256 0 1731700 -347.70257 -347.70257 4.4421457 7.6013779 0.19670976 5.5283495 -347.70257 0 1731800 -347.70257 -347.70257 0.33689017 -1.6020932 0.37670124 2.2360625 -347.70257 0 1731900 -347.70257 -347.70257 0.60968196 -0.39731019 0.35888802 1.8674681 -347.70257 0 1732000 -347.70257 -347.70257 0.17078732 -0.29909001 0.83056196 -0.019109988 -347.70257 0 1732100 -347.70257 -347.70257 -0.042522684 -0.32931724 0.10997047 0.091778717 -347.70257 0 1732200 -347.70257 -347.70257 0.0025705015 0.024248888 0.0099718359 -0.02650922 -347.70257 0 1732300 -347.70257 -347.70257 -0.01258614 -0.024294203 0.034443096 -0.047907314 -347.70257 0 1732356 -347.70257 -347.70257 -0.02277131 -0.040535496 -0.038361503 0.010583071 -347.70257 0 Loop time of 29.8863 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.696575622 -347.702569896 -347.702569896 Force two-norm initial, final = 1.32011 7.40646e-05 Force max component initial, final = 1.20868 4.96376e-05 Final line search alpha, max atom move = 1 4.96376e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.26 | 27.26 | 27.26 | 0.0 | 91.21 Neigh | 0.86506 | 0.86506 | 0.86506 | 0.0 | 2.89 Comm | 0.46512 | 0.46512 | 0.46512 | 0.0 | 1.56 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.01 Other | | 1.294 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1732356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732356 -347.8352 -347.8352 -224.46196 298.69341 -16.894219 -955.18507 -347.8352 0 1732400 -347.84059 -347.84059 3.8950328 23.94952 17.425429 -29.689851 -347.84059 0 1732500 -347.8409 -347.8409 1.4152705 -0.17707673 1.2938426 3.1290455 -347.8409 0 1732600 -347.8409 -347.8409 1.6878538 1.439007 1.4777041 2.1468504 -347.8409 0 1732700 -347.8409 -347.8409 -0.23011072 -0.192997 -0.34186224 -0.15547291 -347.8409 0 1732800 -347.8409 -347.8409 0.074623744 -0.22435857 -0.24391624 0.69214604 -347.8409 0 1732900 -347.8409 -347.8409 0.43659962 0.84961969 0.38719317 0.072986003 -347.8409 0 1733000 -347.8409 -347.8409 0.058137787 -0.047532235 0.06399461 0.15795099 -347.8409 0 1733100 -347.8409 -347.8409 -0.094038919 -0.037498342 -0.21553204 -0.029086374 -347.8409 0 1733200 -347.8409 -347.8409 0.045840565 0.037611314 -0.023550995 0.12346138 -347.8409 0 1733300 -347.8409 -347.8409 0.0018672462 0.0011443599 -0.002182414 0.0066397928 -347.8409 0 1733400 -347.8409 -347.8409 -0.0023081287 -0.0028129806 -0.00080542535 -0.0033059802 -347.8409 0 1733404 -347.8409 -347.8409 -0.0020125505 -0.0025400037 -0.0028748015 -0.00062284646 -347.8409 0 Loop time of 34.6389 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.835202395 -347.840904239 -347.840904239 Force two-norm initial, final = 1.2704 6.22787e-06 Force max component initial, final = 1.16995 3.52053e-06 Final line search alpha, max atom move = 1 3.52053e-06 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.074 | 32.074 | 32.074 | 0.0 | 92.59 Neigh | 0.5545 | 0.5545 | 0.5545 | 0.0 | 1.60 Comm | 0.58168 | 0.58168 | 0.58168 | 0.0 | 1.68 Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.00 Modify | 0.018531 | 0.018531 | 0.018531 | 0.0 | 0.05 Other | | 1.41 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733404 -347.96086 -347.96086 -199.77612 242.57064 6.4306825 -848.32969 -347.96086 0 1733500 -347.96539 -347.96539 3.8939742 0.382206 15.896625 -4.596908 -347.96539 0 1733600 -347.96547 -347.96547 -2.5284211 -0.52176491 -0.82910109 -6.2343972 -347.96547 0 1733700 -347.96547 -347.96547 -0.065456499 -0.55228144 -0.036445338 0.39235728 -347.96547 0 1733800 -347.96547 -347.96547 -0.24312438 0.12380425 -0.49922817 -0.35394921 -347.96547 0 1733900 -347.96547 -347.96547 0.22294617 0.25455534 0.44999354 -0.035710377 -347.96547 0 1734000 -347.96547 -347.96547 -0.057968306 -0.10414677 -0.17186982 0.10211167 -347.96547 0 1734100 -347.96547 -347.96547 -0.072392395 -0.087298417 -0.10032363 -0.02955514 -347.96547 0 1734190 -347.96547 -347.96547 -0.0053369109 -0.053098623 -0.036554364 0.073642254 -347.96547 0 Loop time of 26.3252 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.96085616 -347.965472476 -347.965472476 Force two-norm initial, final = 1.12124 0.000122319 Force max component initial, final = 1.03879 9.01914e-05 Final line search alpha, max atom move = 1 9.01914e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.624 | 23.624 | 23.624 | 0.0 | 89.74 Neigh | 1.0234 | 1.0234 | 1.0234 | 0.0 | 3.89 Comm | 0.5173 | 0.5173 | 0.5173 | 0.0 | 1.97 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Other | | 1.159 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52133 ave 52133 max 52133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52133 Ave neighs/atom = 449.422 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 : 1734190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734190 -348.06242 -348.06242 -162.55671 156.41068 35.703281 -679.78411 -348.06242 0 1734200 -348.06479 -348.06479 -46.585651 8.4532188 -158.4287 10.218524 -348.06479 0 1734300 -348.0654 -348.0654 4.2128517 0.59160145 3.3433044 8.7036491 -348.0654 0 1734400 -348.06541 -348.06541 -1.5297013 1.0546029 -1.5524185 -4.0912883 -348.06541 0 1734500 -348.06541 -348.06541 -0.60223807 -0.51499461 -1.1683532 -0.12336641 -348.06541 0 1734600 -348.06541 -348.06541 0.014646435 -0.49308821 0.32561865 0.21140886 -348.06541 0 1734700 -348.06541 -348.06541 -0.080680446 0.071269391 0.16894062 -0.48225135 -348.06541 0 1734800 -348.06541 -348.06541 -0.061296901 0.064772318 0.018017351 -0.26668037 -348.06541 0 1734900 -348.06541 -348.06541 0.091683957 0.32311699 0.033344652 -0.081409772 -348.06541 0 1735000 -348.06541 -348.06541 -0.00032433816 -0.0066595865 -0.0046992263 0.010385798 -348.06541 0 1735100 -348.06541 -348.06541 -0.0008972687 -4.4938855e-05 0.00056900538 -0.0032158726 -348.06541 0 1735115 -348.06541 -348.06541 -0.00018215322 0.0013889689 -0.0026625225 0.00072709394 -348.06541 0 Loop time of 30.4569 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.062421809 -348.065409989 -348.065409989 Force two-norm initial, final = 0.888569 4.70259e-06 Force max component initial, final = 0.832218 3.25903e-06 Final line search alpha, max atom move = 1 3.25903e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.322 | 28.322 | 28.322 | 0.0 | 92.99 Neigh | 0.55326 | 0.55326 | 0.55326 | 0.0 | 1.82 Comm | 0.39117 | 0.39117 | 0.39117 | 0.0 | 1.28 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0019987 | 0.0019987 | 0.0019987 | 0.0 | 0.01 Other | | 1.188 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 1735115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735115 -348.12975 -348.12975 -105.30734 51.825716 72.995631 -440.74336 -348.12975 0 1735200 -348.131 -348.131 -15.535901 -11.887774 -11.320138 -23.399792 -348.131 0 1735300 -348.13105 -348.13105 -1.0539501 -5.3441539 0.565797 1.6165066 -348.13105 0 1735400 -348.13105 -348.13105 1.6199832 2.479011 -0.44867388 2.8296125 -348.13105 0 1735500 -348.13105 -348.13105 -0.78919643 -2.0916364 -0.32841446 0.052461594 -348.13105 0 1735600 -348.13105 -348.13105 -0.207653 -0.51845586 0.098309201 -0.20281235 -348.13105 0 1735700 -348.13105 -348.13105 0.0084912467 -0.04956761 -0.021110103 0.096151454 -348.13105 0 1735765 -348.13105 -348.13105 -0.014490583 -0.028796783 -0.035125606 0.020450641 -348.13105 0 Loop time of 23.0885 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.12974932 -348.13105476 -348.13105476 Force two-norm initial, final = 0.573519 6.38424e-05 Force max component initial, final = 0.539475 4.29882e-05 Final line search alpha, max atom move = 1 4.29882e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.728 | 19.728 | 19.728 | 0.0 | 85.44 Neigh | 2.1246 | 2.1246 | 2.1246 | 0.0 | 9.20 Comm | 0.46405 | 0.46405 | 0.46405 | 0.0 | 2.01 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.017747 | 0.017747 | 0.017747 | 0.0 | 0.08 Other | | 0.7539 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 208 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735765 -348.15605 -348.15605 -40.490594 -65.950762 111.3341 -166.85512 -348.15605 0 1735800 -348.15626 -348.15626 12.484136 35.990945 18.309814 -16.848352 -348.15626 0 1735900 -348.15628 -348.15628 -1.0717907 0.7244863 -4.488738 0.54887957 -348.15628 0 1736000 -348.15628 -348.15628 2.7531368 2.0035026 2.828558 3.4273499 -348.15628 0 1736100 -348.15628 -348.15628 1.2440397 0.76615212 2.3225304 0.64343652 -348.15628 0 1736200 -348.15628 -348.15628 -0.052763655 0.25582855 -0.49695226 0.082832746 -348.15628 0 1736300 -348.15628 -348.15628 -0.061417836 -0.041681346 -0.024764613 -0.11780755 -348.15628 0 1736400 -348.15628 -348.15628 -0.0091473579 -0.0029392252 -0.00095543545 -0.023547413 -348.15628 0 1736500 -348.15628 -348.15628 -1.0942666e-05 2.3806782e-05 -0.00013155408 7.49193e-05 -348.15628 0 1736600 -348.15628 -348.15628 -9.2357708e-08 -1.3174483e-07 -2.830292e-08 -1.1702537e-07 -348.15628 0 1736688 -348.15628 -348.15628 5.3309589e-09 -5.9409837e-09 7.4427601e-09 1.44911e-08 -348.15628 0 Loop time of 30.4716 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.156048336 -348.156279242 -348.156279242 Force two-norm initial, final = 0.267099 2.35044e-11 Force max component initial, final = 0.204209 1.77359e-11 Final line search alpha, max atom move = 1 1.77359e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.137 | 28.137 | 28.137 | 0.0 | 92.34 Neigh | 0.70799 | 0.70799 | 0.70799 | 0.0 | 2.32 Comm | 0.32186 | 0.32186 | 0.32186 | 0.0 | 1.06 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.018269 | 0.018269 | 0.018269 | 0.0 | 0.06 Other | | 1.286 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1736688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736688 -348.14004 -348.14004 24.146077 -185.98123 147.20294 111.21652 -348.14004 0 1736700 -348.14015 -348.14015 6.3000435 1.1868206 6.7478037 10.965506 -348.14015 0 1736800 -348.14018 -348.14018 4.7916701 8.2471833 2.2241591 3.903668 -348.14018 0 1736900 -348.14018 -348.14018 0.25448227 0.15647811 -0.1195378 0.7265065 -348.14018 0 1737000 -348.14018 -348.14018 -0.046632926 0.19751335 -0.24301562 -0.094396518 -348.14018 0 1737100 -348.14018 -348.14018 -0.044704049 0.053272226 -0.18925212 0.0018677428 -348.14018 0 1737200 -348.14018 -348.14018 0.09512577 0.13117549 -0.0034109801 0.1576128 -348.14018 0 1737300 -348.14018 -348.14018 -0.029381108 0.0091821776 0.034504581 -0.13183008 -348.14018 0 1737400 -348.14018 -348.14018 0.0078107981 -0.033916419 -0.14054816 0.19789697 -348.14018 0 1737500 -348.14018 -348.14018 9.752487e-06 0.002646037 0.0010817474 -0.0036985269 -348.14018 0 1737600 -348.14018 -348.14018 0.0065333257 0.001179487 0.0078848461 0.010535644 -348.14018 0 1737700 -348.14018 -348.14018 -3.3761246e-05 0.0001139851 -7.6316413e-05 -0.00013895243 -348.14018 0 1737800 -348.14018 -348.14018 -7.5581946e-05 -0.00011710393 -0.00011210946 2.467548e-06 -348.14018 0 1737829 -348.14018 -348.14018 -9.0201378e-09 -1.8565587e-08 -5.1636821e-09 -3.3311438e-09 -348.14018 0 Loop time of 37.0471 on 1 procs for 1141 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.140035585 -348.140182501 -348.140182501 Force two-norm initial, final = 0.32443 5.70953e-11 Force max component initial, final = 0.227607 2.27247e-11 Final line search alpha, max atom move = 1 2.27247e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.433 | 34.433 | 34.433 | 0.0 | 92.94 Neigh | 0.54135 | 0.54135 | 0.54135 | 0.0 | 1.46 Comm | 0.60243 | 0.60243 | 0.60243 | 0.0 | 1.63 Output | 0.04121 | 0.04121 | 0.04121 | 0.0 | 0.11 Modify | 0.0025144 | 0.0025144 | 0.0025144 | 0.0 | 0.01 Other | | 1.426 | | | 3.85 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: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737829 -348.08632 -348.08632 88.750906 -285.4419 175.93583 375.75878 -348.08632 0 1737900 -348.08725 -348.08725 5.5874225 11.407746 0.26733022 5.0871909 -348.08725 0 1738000 -348.08727 -348.08727 -1.315988 1.5844874 -2.2763806 -3.2560707 -348.08727 0 1738100 -348.08727 -348.08727 0.14943922 -1.3945135 -0.69788274 2.5407139 -348.08727 0 1738200 -348.08727 -348.08727 -0.071511324 -0.10498878 0.15864717 -0.26819236 -348.08727 0 1738300 -348.08727 -348.08727 -0.13500829 -0.55497496 -0.002624312 0.15257442 -348.08727 0 1738400 -348.08727 -348.08727 -0.068748688 0.21669205 -0.081660949 -0.34127717 -348.08727 0 1738500 -348.08727 -348.08727 -0.032332672 0.055896303 0.026367567 -0.17926189 -348.08727 0 1738570 -348.08727 -348.08727 0.032542065 0.0066988145 0.051421985 0.039505396 -348.08727 0 Loop time of 24.6517 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.086317073 -348.087272155 -348.087272155 Force two-norm initial, final = 0.631198 8.28076e-05 Force max component initial, final = 0.459872 6.29295e-05 Final line search alpha, max atom move = 1 6.29295e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.473 | 22.473 | 22.473 | 0.0 | 91.16 Neigh | 0.7005 | 0.7005 | 0.7005 | 0.0 | 2.84 Comm | 0.37639 | 0.37639 | 0.37639 | 0.0 | 1.53 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 1.1 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738570 -348.0041 -348.0041 132.68636 -365.65874 192.02223 571.69558 -348.0041 0 1738600 -348.00605 -348.00605 -11.830523 -23.511533 -6.3455889 -5.6344478 -348.00605 0 1738700 -348.00621 -348.00621 -2.7336496 -2.535186 0.31646127 -5.9822239 -348.00621 0 1738800 -348.00621 -348.00621 0.80565277 1.4887003 0.32667376 0.6015842 -348.00621 0 1738900 -348.00621 -348.00621 0.3802073 0.096173707 0.79719911 0.24724907 -348.00621 0 1739000 -348.00621 -348.00621 -0.032430384 -0.058834081 -0.081204061 0.042746991 -348.00621 0 1739100 -348.00621 -348.00621 0.061143614 0.0842505 0.075301747 0.023878595 -348.00621 0 1739200 -348.00621 -348.00621 0.048318592 0.076135757 0.080752627 -0.011932609 -348.00621 0 1739300 -348.00621 -348.00621 0.15260915 0.12526113 0.16315218 0.16941413 -348.00621 0 1739400 -348.00621 -348.00621 0.00017718165 -0.0096078324 -0.0038074055 0.013946783 -348.00621 0 1739500 -348.00621 -348.00621 -0.00024130271 -0.0001790636 -0.00029984018 -0.00024500435 -348.00621 0 1739567 -348.00621 -348.00621 1.3441943e-05 -8.8477754e-06 -4.099964e-05 9.0173245e-05 -348.00621 0 Loop time of 32.8942 on 1 procs for 997 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.004102161 -348.006211747 -348.006211747 Force two-norm initial, final = 0.887729 1.34844e-07 Force max component initial, final = 0.699735 1.10356e-07 Final line search alpha, max atom move = 1 1.10356e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.114 | 30.114 | 30.114 | 0.0 | 91.55 Neigh | 0.7379 | 0.7379 | 0.7379 | 0.0 | 2.24 Comm | 0.48253 | 0.48253 | 0.48253 | 0.0 | 1.47 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.07 Other | | 1.536 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1739567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739567 -347.9045 -347.9045 167.34074 -405.40347 196.50077 710.92491 -347.9045 0 1739600 -347.90737 -347.90737 14.074171 12.928837 13.33443 15.959246 -347.90737 0 1739700 -347.90759 -347.90759 2.807816 -2.5579915 4.280404 6.7010355 -347.90759 0 1739800 -347.90759 -347.90759 -0.55574471 0.49973728 -0.54850036 -1.6184711 -347.90759 0 1739900 -347.90759 -347.90759 0.031856145 0.19481653 0.057697417 -0.15694551 -347.90759 0 1740000 -347.90759 -347.90759 0.19694301 -0.12622307 0.35255241 0.36449969 -347.90759 0 1740100 -347.90759 -347.90759 0.091850227 0.064499888 0.094080583 0.11697021 -347.90759 0 1740200 -347.90759 -347.90759 0.022655705 -0.013573027 -0.005634174 0.087174317 -347.90759 0 1740300 -347.90759 -347.90759 0.0096334461 -0.015663344 -0.018715951 0.063279633 -347.90759 0 1740400 -347.90759 -347.90759 0.003196524 -0.0031940818 0.00081051133 0.011973142 -347.90759 0 1740471 -347.90759 -347.90759 -4.1363416e-05 -2.3856011e-05 -2.895671e-05 -7.1277527e-05 -347.90759 0 Loop time of 29.9653 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.904496293 -347.907589776 -347.907589776 Force two-norm initial, final = 1.06095 8.83986e-07 Force max component initial, final = 0.870269 2.10202e-07 Final line search alpha, max atom move = 1 2.10202e-07 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.318 | 27.318 | 27.318 | 0.0 | 91.16 Neigh | 0.74281 | 0.74281 | 0.74281 | 0.0 | 2.48 Comm | 0.48305 | 0.48305 | 0.48305 | 0.0 | 1.61 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.07 Other | | 1.399 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740471 -347.98537 -347.98537 -129.85361 0.45901114 151.98363 -542.00346 -347.98537 0 1740500 -347.9871 -347.9871 8.3278203 0.7215355 15.908485 8.3534404 -347.9871 0 1740600 -347.98723 -347.98723 -0.60765807 -0.45743892 -0.36526578 -1.0002695 -347.98723 0 1740700 -347.98724 -347.98724 0.16239163 -0.04319506 -1.1464125 1.6767824 -347.98724 0 1740800 -347.98724 -347.98724 -0.72109819 -0.40801941 -0.29476252 -1.4605126 -347.98724 0 1740900 -347.98724 -347.98724 0.13745538 -0.21985126 -0.27573099 0.90794839 -347.98724 0 1740969 -347.98724 -347.98724 0.049461892 -0.030649342 0.10328173 0.075753283 -347.98724 0 Loop time of 16.7519 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 = -347.985371309 -347.987236678 -347.987236678 Force two-norm initial, final = 0.715636 0.000162385 Force max component initial, final = 0.663606 0.000126422 Final line search alpha, max atom move = 1 0.000126422 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.171 | 15.171 | 15.171 | 0.0 | 90.56 Neigh | 0.66709 | 0.66709 | 0.66709 | 0.0 | 3.98 Comm | 0.18699 | 0.18699 | 0.18699 | 0.0 | 1.12 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.01 Other | | 0.7255 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1740969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740969 -347.88711 -347.88711 163.96991 -431.51198 227.36648 696.05524 -347.88711 0 1741000 -347.88985 -347.88985 -12.243989 -24.505207 -4.6853563 -7.5414023 -347.88985 0 1741100 -347.89009 -347.89009 -1.121308 1.1361233 -1.1562244 -3.3438228 -347.89009 0 1741200 -347.89009 -347.89009 0.17682946 0.59582616 -0.17892152 0.11358375 -347.89009 0 1741300 -347.89009 -347.89009 1.1529479 1.0980351 0.51331764 1.8474909 -347.89009 0 1741400 -347.89009 -347.89009 0.31526557 0.30982477 0.20290084 0.43307109 -347.89009 0 1741500 -347.89009 -347.89009 0.0099697285 -0.023322889 -0.011981872 0.065213946 -347.89009 0 1741600 -347.89009 -347.89009 0.015666123 0.040575798 0.036044963 -0.029622391 -347.89009 0 1741700 -347.89009 -347.89009 0.00022218661 -0.0013376481 0.0012087942 0.00079541371 -347.89009 0 1741800 -347.89009 -347.89009 1.4422856e-08 3.8025896e-06 -4.4882953e-06 7.2897429e-07 -347.89009 0 1741804 -347.89009 -347.89009 5.6508797e-08 5.0955706e-06 -5.0157432e-06 8.9699035e-08 -347.89009 0 Loop time of 27.6426 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.887111693 -347.890093759 -347.890093759 Force two-norm initial, final = 1.06978 8.96619e-09 Force max component initial, final = 0.852095 6.24083e-09 Final line search alpha, max atom move = 1 6.24083e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.368 | 25.368 | 25.368 | 0.0 | 91.77 Neigh | 0.64248 | 0.64248 | 0.64248 | 0.0 | 2.32 Comm | 0.45287 | 0.45287 | 0.45287 | 0.0 | 1.64 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.01 Other | | 1.177 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1741804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741804 -347.78961 -347.78961 168.30037 -410.32651 207.26447 707.96315 -347.78961 0 1741900 -347.79254 -347.79254 5.3556178 -4.1549519 -3.2093632 23.431169 -347.79254 0 1742000 -347.79259 -347.79259 15.128908 13.187737 24.538322 7.6606644 -347.79259 0 1742100 -347.7926 -347.7926 -0.43832668 -0.3403558 -0.70776148 -0.26686278 -347.7926 0 1742200 -347.7926 -347.7926 -0.1155887 -0.54338319 0.4999282 -0.30331111 -347.7926 0 1742300 -347.7926 -347.7926 0.75903859 0.63953978 1.1259271 0.51164888 -347.7926 0 1742400 -347.7926 -347.7926 0.033055762 0.046443015 0.13797304 -0.085248769 -347.7926 0 1742500 -347.7926 -347.7926 -0.0086909627 -0.034723209 -0.037278723 0.045929044 -347.7926 0 1742600 -347.7926 -347.7926 0.0065942666 0.044839776 0.0032771551 -0.028334132 -347.7926 0 1742700 -347.7926 -347.7926 -0.022075413 -0.023983133 -0.011005611 -0.031237494 -347.7926 0 1742800 -347.7926 -347.7926 0.00012390745 0.00011969508 -6.9736039e-05 0.00032176332 -347.7926 0 1742883 -347.7926 -347.7926 -3.0214084e-07 -1.377144e-05 -1.618799e-05 2.9053008e-05 -347.7926 0 Loop time of 36.4784 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.789609224 -347.792600642 -347.792600642 Force two-norm initial, final = 1.06341 4.88791e-08 Force max component initial, final = 0.866826 3.55682e-08 Final line search alpha, max atom move = 1 3.55682e-08 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.485 | 32.485 | 32.485 | 0.0 | 89.05 Neigh | 1.6304 | 1.6304 | 1.6304 | 0.0 | 4.47 Comm | 0.85041 | 0.85041 | 0.85041 | 0.0 | 2.33 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0023713 | 0.0023713 | 0.0023713 | 0.0 | 0.01 Other | | 1.51 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 166 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 : 1742883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742883 -347.69999 -347.69999 156.31257 -368.95726 178.852 659.04296 -347.69999 0 1742900 -347.70215 -347.70215 -43.68087 -186.49004 -52.602567 108.04999 -347.70215 0 1743000 -347.70253 -347.70253 0.18489124 -6.9295311 1.240775 6.2434299 -347.70253 0 1743100 -347.70253 -347.70253 0.14627934 -0.037214332 -0.18423228 0.66028463 -347.70253 0 1743200 -347.70253 -347.70253 -0.22137157 -0.12733263 -0.3853401 -0.15144197 -347.70253 0 1743300 -347.70253 -347.70253 -0.12458115 -0.14508924 -0.023454838 -0.20519937 -347.70253 0 1743400 -347.70253 -347.70253 0.030233884 0.10201059 0.033695469 -0.045004402 -347.70253 0 1743500 -347.70253 -347.70253 0.00098944087 0.0016147909 0.0018911861 -0.00053765435 -347.70253 0 1743600 -347.70253 -347.70253 4.1138201e-05 4.0056764e-05 3.9704761e-05 4.3653079e-05 -347.70253 0 1743700 -347.70253 -347.70253 1.6314403e-07 1.7979766e-07 1.1412862e-07 1.9550582e-07 -347.70253 0 1743718 -347.70253 -347.70253 2.2040812e-08 -4.2072734e-08 2.9368624e-08 7.8826547e-08 -347.70253 0 Loop time of 27.4154 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.699987984 -347.702530726 -347.702530726 Force two-norm initial, final = 0.978273 1.21499e-10 Force max component initial, final = 0.80708 9.65234e-11 Final line search alpha, max atom move = 1 9.65234e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.418 | 25.418 | 25.418 | 0.0 | 92.71 Neigh | 0.44228 | 0.44228 | 0.44228 | 0.0 | 1.61 Comm | 0.34434 | 0.34434 | 0.34434 | 0.0 | 1.26 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0018675 | 0.0018675 | 0.0018675 | 0.0 | 0.01 Other | | 1.209 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1743718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743718 -347.62396 -347.62396 133.00797 -307.0934 143.68874 562.42856 -347.62396 0 1743800 -347.62578 -347.62578 6.862209 -0.52862953 9.9841631 11.131093 -347.62578 0 1743900 -347.6258 -347.6258 -8.7804764 -8.2264052 -7.949692 -10.165332 -347.6258 0 1744000 -347.6258 -347.6258 1.5115114 0.61333842 1.6002981 2.3208976 -347.6258 0 1744100 -347.6258 -347.6258 0.55002077 0.56378039 0.64191138 0.44437053 -347.6258 0 1744200 -347.6258 -347.6258 0.15166285 0.071070691 0.095537699 0.28838017 -347.6258 0 1744300 -347.6258 -347.6258 -0.023840551 0.033036582 0.065198322 -0.16975656 -347.6258 0 1744400 -347.6258 -347.6258 0.069091263 0.091195749 0.080648756 0.035429284 -347.6258 0 1744500 -347.6258 -347.6258 0.0095193197 -0.010670386 0.0044600778 0.034768267 -347.6258 0 1744600 -347.6258 -347.6258 -0.018579325 -0.014844729 -0.029815038 -0.011078207 -347.6258 0 1744700 -347.6258 -347.6258 0.0099805837 0.01197905 0.0083014948 0.0096612068 -347.6258 0 1744800 -347.6258 -347.6258 0.00081693801 0.0035092385 0.0032736926 -0.0043321171 -347.6258 0 1744900 -347.6258 -347.6258 0.00077488342 -0.0015454156 0.00057128498 0.0032987809 -347.6258 0 1745000 -347.6258 -347.6258 -0.00010159136 -9.2217019e-05 -0.00010707458 -0.00010548248 -347.6258 0 1745100 -347.6258 -347.6258 -1.326354e-05 6.7298075e-06 4.8254614e-05 -9.477504e-05 -347.6258 0 1745200 -347.6258 -347.6258 4.9801088e-08 -6.9580548e-08 2.0210048e-07 1.6883332e-08 -347.6258 0 Loop time of 48.7671 on 1 procs for 1482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.623959147 -347.625800691 -347.625800691 Force two-norm initial, final = 0.828133 2.64356e-10 Force max component initial, final = 0.688886 2.47556e-10 Final line search alpha, max atom move = 1 2.47556e-10 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.108 | 45.108 | 45.108 | 0.0 | 92.50 Neigh | 0.83353 | 0.83353 | 0.83353 | 0.0 | 1.71 Comm | 0.76736 | 0.76736 | 0.76736 | 0.0 | 1.57 Output | 0.020933 | 0.020933 | 0.020933 | 0.0 | 0.04 Modify | 0.0033233 | 0.0033233 | 0.0033233 | 0.0 | 0.01 Other | | 2.034 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1745200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745200 -347.5655 -347.5655 103.30637 -232.34084 107.34072 434.91923 -347.5655 0 1745300 -347.56658 -347.56658 4.5378469 -0.31070948 7.0414408 6.8828093 -347.56658 0 1745400 -347.56659 -347.56659 2.0858248 3.4312826 1.6785622 1.1476296 -347.56659 0 1745500 -347.56659 -347.56659 -0.89369149 -0.44243606 -1.5735023 -0.66513607 -347.56659 0 1745600 -347.56659 -347.56659 -0.06640443 0.024313919 -0.14482627 -0.078700937 -347.56659 0 1745700 -347.56659 -347.56659 0.013618883 0.081434389 -0.025482618 -0.015095121 -347.56659 0 1745800 -347.56659 -347.56659 0.032352283 0.055719637 0.071887124 -0.030549913 -347.56659 0 1745874 -347.56659 -347.56659 0.0081515782 0.004378935 0.0044492335 0.015626566 -347.56659 0 Loop time of 22.5326 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.565496056 -347.566593124 -347.566593124 Force two-norm initial, final = 0.636591 2.31159e-05 Force max component initial, final = 0.53279 1.91419e-05 Final line search alpha, max atom move = 1 1.91419e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.555 | 20.555 | 20.555 | 0.0 | 91.22 Neigh | 0.61825 | 0.61825 | 0.61825 | 0.0 | 2.74 Comm | 0.32926 | 0.32926 | 0.32926 | 0.0 | 1.46 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.08 Other | | 1.012 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 76 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745874 -347.52718 -347.52718 68.651752 -150.62064 69.786017 286.78988 -347.52718 0 1745900 -347.52762 -347.52762 8.2735525 -11.006465 35.115747 0.71137559 -347.52762 0 1746000 -347.52766 -347.52766 2.1844272 2.8727038 4.4933787 -0.81280073 -347.52766 0 1746100 -347.52766 -347.52766 0.53913904 1.0952005 0.11240972 0.4098069 -347.52766 0 1746200 -347.52766 -347.52766 -0.33529733 -1.2352187 -0.23824176 0.46756849 -347.52766 0 1746300 -347.52766 -347.52766 0.058138391 -0.01974056 0.091282116 0.10287362 -347.52766 0 1746400 -347.52766 -347.52766 -0.0073796192 -0.10332478 0.11582654 -0.034640618 -347.52766 0 1746500 -347.52766 -347.52766 -0.01523051 -0.061337668 0.082151598 -0.066505459 -347.52766 0 1746600 -347.52766 -347.52766 -0.017978861 -0.023446387 -0.016111861 -0.014378335 -347.52766 0 1746700 -347.52766 -347.52766 0.0026866081 -0.00043875667 0.0057467147 0.0027518662 -347.52766 0 1746800 -347.52766 -347.52766 -0.0057212176 -0.00607786 -0.0047857517 -0.006300041 -347.52766 0 1746900 -347.52766 -347.52766 4.6435308e-06 0.0002537405 -0.00028763118 4.782127e-05 -347.52766 0 1747000 -347.52766 -347.52766 -1.471493e-06 -5.2858189e-06 -4.1976009e-06 5.0689409e-06 -347.52766 0 1747100 -347.52766 -347.52766 2.9617286e-09 -1.7372063e-10 -1.4882228e-09 1.0547129e-08 -347.52766 0 1747164 -347.52766 -347.52766 -1.6305824e-09 3.932748e-09 -4.8352574e-09 -3.9892377e-09 -347.52766 0 Loop time of 42.7416 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.527176944 -347.527658345 -347.527658345 Force two-norm initial, final = 0.418188 9.94396e-12 Force max component initial, final = 0.35137 5.92421e-12 Final line search alpha, max atom move = 1 5.92421e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.253 | 39.253 | 39.253 | 0.0 | 91.84 Neigh | 0.76538 | 0.76538 | 0.76538 | 0.0 | 1.79 Comm | 0.87218 | 0.87218 | 0.87218 | 0.0 | 2.04 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.05 Other | | 1.827 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1747164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747164 -347.51053 -347.51053 29.854486 -65.335535 29.856369 125.04262 -347.51053 0 1747200 -347.51063 -347.51063 -1.6301457 -3.2113248 -0.95354385 -0.72556856 -347.51063 0 1747300 -347.51063 -347.51063 -0.24058652 -3.6928474 -0.32575268 3.2968405 -347.51063 0 1747400 -347.51063 -347.51063 0.39746238 0.25304239 1.1136847 -0.17433993 -347.51063 0 1747500 -347.51063 -347.51063 0.17086977 0.3330758 0.28755021 -0.10801669 -347.51063 0 1747600 -347.51063 -347.51063 -0.057838145 -0.21537691 0.23736071 -0.19549824 -347.51063 0 1747700 -347.51063 -347.51063 0.047164459 0.034554933 0.093351039 0.013587404 -347.51063 0 1747800 -347.51063 -347.51063 0.0035190143 0.011775633 0.019641572 -0.020860163 -347.51063 0 1747886 -347.51063 -347.51063 -0.028727124 -0.027705107 -0.016103654 -0.04237261 -347.51063 0 Loop time of 23.5531 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.510531091 -347.510633302 -347.510633302 Force two-norm initial, final = 0.182597 6.59268e-05 Force max component initial, final = 0.153211 5.19169e-05 Final line search alpha, max atom move = 1 5.19169e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 93.39 Neigh | 0.087132 | 0.087132 | 0.087132 | 0.0 | 0.37 Comm | 0.38045 | 0.38045 | 0.38045 | 0.0 | 1.62 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 1.087 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1747886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747886 -347.51619 -347.51619 -8.6743806 22.231062 -8.9181824 -39.336021 -347.51619 0 1747900 -347.51621 -347.51621 6.1441496 12.922536 -5.8122496 11.322162 -347.51621 0 1748000 -347.51621 -347.51621 1.5534171 3.6961292 0.98344423 -0.019322122 -347.51621 0 1748100 -347.51621 -347.51621 0.22667906 0.51829983 -0.36185915 0.52359648 -347.51621 0 1748200 -347.51621 -347.51621 -0.48430429 -0.22877106 -0.56966831 -0.6544735 -347.51621 0 1748300 -347.51622 -347.51622 0.025068681 -0.01521133 -0.14765307 0.23807044 -347.51622 0 1748400 -347.51622 -347.51622 -0.0099186649 -0.015962504 -0.03895151 0.02515802 -347.51622 0 1748500 -347.51622 -347.51622 0.0097075367 -0.03896357 0.041136007 0.026950172 -347.51622 0 1748600 -347.51622 -347.51622 0.00028415079 0.002657497 -0.01277338 0.010968335 -347.51622 0 1748700 -347.51622 -347.51622 -5.1480488e-05 -0.00023869413 0.00014038291 -5.6130249e-05 -347.51622 0 1748756 -347.51622 -347.51622 -1.3738938e-05 1.6628385e-05 2.3623837e-05 -8.1469036e-05 -347.51622 0 Loop time of 28.1237 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.516193493 -347.516215013 -347.516215013 Force two-norm initial, final = 0.0602384 1.07547e-07 Force max component initial, final = 0.0481988 9.98253e-08 Final line search alpha, max atom move = 1 9.98253e-08 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.198 | 26.198 | 26.198 | 0.0 | 93.15 Neigh | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.66 Comm | 0.39592 | 0.39592 | 0.39592 | 0.0 | 1.41 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0018985 | 0.0018985 | 0.0018985 | 0.0 | 0.01 Other | | 1.343 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1748756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748756 -347.54393 -347.54393 -48.294819 104.76702 -47.679307 -201.97217 -347.54393 0 1748800 -347.54417 -347.54417 -2.0273812 -8.0599828 -4.0198581 5.9976974 -347.54417 0 1748900 -347.54418 -347.54418 -0.53437966 -3.1392027 0.42176736 1.1142963 -347.54418 0 1749000 -347.54418 -347.54418 -1.2371751 -0.7236491 -0.66020289 -2.3276732 -347.54418 0 1749100 -347.54418 -347.54418 0.25011126 0.49648831 0.066992957 0.18685251 -347.54418 0 1749124 -347.54418 -347.54418 0.050767178 0.13569678 0.028721752 -0.012117 -347.54418 0 Loop time of 12.2062 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.543932538 -347.544181795 -347.544181795 Force two-norm initial, final = 0.29358 0.000195579 Force max component initial, final = 0.247476 0.000166249 Final line search alpha, max atom move = 1 0.000166249 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 92.20 Neigh | 0.35123 | 0.35123 | 0.35123 | 0.0 | 2.88 Comm | 0.17315 | 0.17315 | 0.17315 | 0.0 | 1.42 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.4273 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1749124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749124 -347.59266 -347.59266 -83.737818 186.3502 -85.189818 -352.37383 -347.59266 0 1749200 -347.59339 -347.59339 4.4290402 4.6819645 4.0585506 4.5466054 -347.59339 0 1749300 -347.5934 -347.5934 -0.16578959 -0.30930467 -0.36592161 0.17785753 -347.5934 0 1749400 -347.5934 -347.5934 0.56253329 0.58381064 0.3057024 0.79808683 -347.5934 0 1749500 -347.5934 -347.5934 0.052959187 0.099686604 0.047442888 0.01174807 -347.5934 0 1749600 -347.5934 -347.5934 -0.00091461901 -0.03122781 -0.030612746 0.059096699 -347.5934 0 1749700 -347.5934 -347.5934 -0.00040977077 -0.0015618158 -0.0031983626 0.0035308662 -347.5934 0 1749800 -347.5934 -347.5934 0.00041099686 0.00036794907 0.00039692151 0.00046811999 -347.5934 0 1749900 -347.5934 -347.5934 -1.5763519e-07 -2.9842729e-07 -2.8475356e-07 1.1027529e-07 -347.5934 0 1750000 -347.5934 -347.5934 3.6760612e-09 9.0043244e-09 4.0153225e-08 -3.8129366e-08 -347.5934 0 1750088 -347.5934 -347.5934 1.0967737e-08 -1.8302066e-08 4.4129008e-08 7.0762708e-09 -347.5934 0 Loop time of 31.7434 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.592658998 -347.593400596 -347.593400596 Force two-norm initial, final = 0.514176 6.11732e-11 Force max component initial, final = 0.431743 5.40662e-11 Final line search alpha, max atom move = 1 5.40662e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.327 | 29.327 | 29.327 | 0.0 | 92.39 Neigh | 0.5844 | 0.5844 | 0.5844 | 0.0 | 1.84 Comm | 0.6008 | 0.6008 | 0.6008 | 0.0 | 1.89 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.228 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1750088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750088 -347.66029 -347.66029 -115.90801 259.85849 -121.33479 -486.24774 -347.66029 0 1750100 -347.66144 -347.66144 -15.295705 -27.17432 19.597796 -38.310592 -347.66144 0 1750200 -347.6617 -347.6617 6.5588127 11.003231 5.1188496 3.5543572 -347.6617 0 1750300 -347.66171 -347.66171 0.05309963 0.46852218 0.90695235 -1.2161756 -347.66171 0 1750400 -347.66171 -347.66171 0.11063837 0.39903678 0.12782639 -0.19494806 -347.66171 0 1750500 -347.66171 -347.66171 -0.0051357832 -0.15311736 0.37634842 -0.23863842 -347.66171 0 1750600 -347.66171 -347.66171 -0.12990788 -0.16613879 -0.099160194 -0.12442467 -347.66171 0 1750700 -347.66171 -347.66171 -0.038872561 -0.0061349158 0.05529347 -0.16577624 -347.66171 0 1750800 -347.66171 -347.66171 -0.01166617 0.03996647 0.0030423552 -0.078007334 -347.66171 0 1750900 -347.66171 -347.66171 0.0026626883 -0.00048388761 0.0053819656 0.0030899869 -347.66171 0 1751000 -347.66171 -347.66171 0.002663968 -1.2035157e-05 0.0064425358 0.0015614035 -347.66171 0 1751100 -347.66171 -347.66171 0.0048082728 0.0002425095 0.0055775551 0.0086047538 -347.66171 0 1751154 -347.66171 -347.66171 -0.024485 -0.0030162086 -0.0412858 -0.029152992 -347.66171 0 Loop time of 35.3445 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.660290205 -347.661709359 -347.661709359 Force two-norm initial, final = 0.711719 6.2596e-05 Force max component initial, final = 0.59571 5.05769e-05 Final line search alpha, max atom move = 1 5.05769e-05 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.528 | 32.528 | 32.528 | 0.0 | 92.03 Neigh | 0.74793 | 0.74793 | 0.74793 | 0.0 | 2.12 Comm | 0.52352 | 0.52352 | 0.52352 | 0.0 | 1.48 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.039084 | 0.039084 | 0.039084 | 0.0 | 0.11 Other | | 1.506 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 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 : 1751154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751154 -347.74357 -347.74357 -138.66338 324.05409 -152.80463 -587.23961 -347.74357 0 1751200 -347.74559 -347.74559 -13.01223 -8.7999626 25.046709 -55.283436 -347.74559 0 1751300 -347.74569 -347.74569 3.6461276 0.93670832 6.2974195 3.7042551 -347.74569 0 1751400 -347.74569 -347.74569 0.24686093 -0.010688179 -0.2480873 0.99935826 -347.74569 0 1751500 -347.74569 -347.74569 -0.30639844 -0.21668926 -0.17117442 -0.53133165 -347.74569 0 1751600 -347.74569 -347.74569 -0.032016189 -0.061785468 -0.10562885 0.071365755 -347.74569 0 1751682 -347.74569 -347.74569 -0.024562123 -0.01259945 -0.051869034 -0.0092178857 -347.74569 0 Loop time of 17.8149 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.743566257 -347.74568921 -347.74568921 Force two-norm initial, final = 0.867177 6.95886e-05 Force max component initial, final = 0.719336 6.3533e-05 Final line search alpha, max atom move = 1 6.3533e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.94 | 15.94 | 15.94 | 0.0 | 89.48 Neigh | 0.65694 | 0.65694 | 0.65694 | 0.0 | 3.69 Comm | 0.37025 | 0.37025 | 0.37025 | 0.0 | 2.08 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.12 Modify | 0.021487 | 0.021487 | 0.021487 | 0.0 | 0.12 Other | | 0.8052 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1751682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751682 -347.83764 -347.83764 -155.96797 371.81613 -182.24297 -657.47707 -347.83764 0 1751700 -347.83998 -347.83998 2.4657509 -29.178526 28.238111 8.3376679 -347.83998 0 1751800 -347.84033 -347.84033 -9.810022 -12.141783 -1.1682842 -16.119999 -347.84033 0 1751900 -347.84034 -347.84034 2.8395408 2.3640972 2.3138889 3.8406363 -347.84034 0 1752000 -347.84034 -347.84034 0.65117131 2.3176036 0.33614291 -0.70023262 -347.84034 0 1752100 -347.84034 -347.84034 0.17669295 0.067407475 0.083857587 0.37881378 -347.84034 0 1752200 -347.84034 -347.84034 0.091989585 0.15042112 0.20137718 -0.075829542 -347.84034 0 1752300 -347.84034 -347.84034 0.065953538 0.095437817 0.09754561 0.0048771865 -347.84034 0 1752400 -347.84034 -347.84034 0.039662719 0.024876475 0.075421864 0.018689819 -347.84034 0 1752500 -347.84034 -347.84034 -0.00043329512 -0.0010196241 -0.00057261247 0.00029235121 -347.84034 0 1752600 -347.84034 -347.84034 4.9831207e-06 1.3487306e-05 -2.1997851e-05 2.3459907e-05 -347.84034 0 1752623 -347.84034 -347.84034 -0.00016175259 -0.00021512749 -2.1840213e-05 -0.00024829005 -347.84034 0 Loop time of 31.3187 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.837639961 -347.840340919 -347.840340919 Force two-norm initial, final = 0.978936 4.10175e-07 Force max component initial, final = 0.805239 3.04124e-07 Final line search alpha, max atom move = 1 3.04124e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.492 | 28.492 | 28.492 | 0.0 | 90.97 Neigh | 0.81979 | 0.81979 | 0.81979 | 0.0 | 2.62 Comm | 0.60665 | 0.60665 | 0.60665 | 0.0 | 1.94 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0020845 | 0.0020845 | 0.0020845 | 0.0 | 0.01 Other | | 1.398 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1752623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752623 -347.93591 -347.93591 -160.44854 399.631 -205.57904 -675.39759 -347.93591 0 1752700 -347.93879 -347.93879 -5.889045 3.6907819 -6.5448008 -14.813116 -347.93879 0 1752800 -347.93883 -347.93883 3.2768293 0.53397505 -1.4515768 10.74809 -347.93883 0 1752900 -347.93884 -347.93884 1.3843519 4.340784 1.795795 -1.9835233 -347.93884 0 1753000 -347.93884 -347.93884 0.011656471 0.096874492 0.18729916 -0.24920424 -347.93884 0 1753100 -347.93884 -347.93884 -0.23668168 0.073247418 -0.339087 -0.44420545 -347.93884 0 1753200 -347.93884 -347.93884 -0.019925386 -0.0097426745 0.015920375 -0.065953858 -347.93884 0 1753300 -347.93884 -347.93884 0.011892291 0.024815545 -0.0017241685 0.012585496 -347.93884 0 1753335 -347.93884 -347.93884 -0.0036926993 -0.0032827191 -0.0024275935 -0.0053677852 -347.93884 0 Loop time of 24.279 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.935906686 -347.938841627 -347.938841627 Force two-norm initial, final = 1.02154 8.29037e-06 Force max component initial, final = 0.827035 6.57373e-06 Final line search alpha, max atom move = 1 6.57373e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.471 | 21.471 | 21.471 | 0.0 | 88.44 Neigh | 1.2743 | 1.2743 | 1.2743 | 0.0 | 5.25 Comm | 0.42911 | 0.42911 | 0.42911 | 0.0 | 1.77 Output | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.09 Modify | 0.022015 | 0.022015 | 0.022015 | 0.0 | 0.09 Other | | 1.061 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1753335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753335 -348.02979 -348.02979 -149.0534 406.84519 -220.50804 -633.49734 -348.02979 0 1753400 -348.03239 -348.03239 -1.5811273 -3.6349514 2.5121464 -3.6205769 -348.03239 0 1753500 -348.03246 -348.03246 2.709469 4.3028594 2.0222595 1.803288 -348.03246 0 1753600 -348.03246 -348.03246 0.89486629 0.86481838 1.9790565 -0.15927605 -348.03246 0 1753700 -348.03246 -348.03246 0.15652876 0.60303861 -0.05883738 -0.074614955 -348.03246 0 1753800 -348.03246 -348.03246 0.013993938 0.0035279564 -0.048531079 0.086984936 -348.03246 0 1753900 -348.03246 -348.03246 0.044669919 -0.015571547 0.054704187 0.094877116 -348.03246 0 1754000 -348.03246 -348.03246 -0.0075542046 -0.0049685691 -0.019057639 0.0013635944 -348.03246 0 1754100 -348.03246 -348.03246 -0.0044827057 -0.004662358 -0.0028111107 -0.0059746484 -348.03246 0 1754200 -348.03246 -348.03246 -0.002859849 -0.0028670375 -0.0034760219 -0.0022364877 -348.03246 0 1754300 -348.03246 -348.03246 -0.0010815047 -0.0011754394 -0.00040172263 -0.0016673521 -348.03246 0 1754340 -348.03246 -348.03246 -0.0006952622 -0.00027219912 -0.00013967328 -0.0016739142 -348.03246 0 Loop time of 33.1556 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 = -348.029791153 -348.032464876 -348.032464876 Force two-norm initial, final = 0.986766 3.29546e-06 Force max component initial, final = 0.775582 2.04961e-06 Final line search alpha, max atom move = 1 2.04961e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.213 | 30.213 | 30.213 | 0.0 | 91.13 Neigh | 0.75343 | 0.75343 | 0.75343 | 0.0 | 2.27 Comm | 0.7039 | 0.7039 | 0.7039 | 0.0 | 2.12 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.01 Other | | 1.483 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754340 -348.10905 -348.10905 -126.35807 381.86424 -226.99148 -533.94697 -348.10905 0 1754400 -348.11093 -348.11093 37.867216 28.407719 35.391359 49.802571 -348.11093 0 1754500 -348.11098 -348.11098 -10.859162 -18.05781 -10.967203 -3.5524736 -348.11098 0 1754600 -348.11098 -348.11098 0.32283317 -0.79249018 -0.96087973 2.7218694 -348.11098 0 1754700 -348.11098 -348.11098 -0.57075921 -1.0554683 -0.28164381 -0.37516552 -348.11098 0 1754800 -348.11098 -348.11098 -0.14026106 -0.45726354 -0.066645702 0.10312606 -348.11098 0 1754900 -348.11098 -348.11098 0.027259796 0.13770527 0.1131524 -0.16907828 -348.11098 0 1755000 -348.11098 -348.11098 0.00076720742 0.0048900062 -0.0023071837 -0.00028120023 -348.11098 0 1755100 -348.11098 -348.11098 3.5312005e-07 -7.9550486e-05 -8.2207051e-05 0.0001628169 -348.11098 0 1755181 -348.11098 -348.11098 1.1788421e-08 3.8767331e-08 7.2706668e-08 -7.6108735e-08 -348.11098 0 Loop time of 27.7409 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.109045662 -348.110984448 -348.110984448 Force two-norm initial, final = 0.871404 1.50062e-10 Force max component initial, final = 0.653594 9.31736e-11 Final line search alpha, max atom move = 1 9.31736e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.434 | 25.434 | 25.434 | 0.0 | 91.68 Neigh | 0.67482 | 0.67482 | 0.67482 | 0.0 | 2.43 Comm | 0.42438 | 0.42438 | 0.42438 | 0.0 | 1.53 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.08 Other | | 1.185 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 64 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 : 1755181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755181 -348.16274 -348.16274 -83.136279 328.97396 -220.42528 -357.95752 -348.16274 0 1755200 -348.16356 -348.16356 4.670848 3.7997249 -4.7788667 14.991686 -348.16356 0 1755300 -348.16367 -348.16367 -1.1577286 -1.0564845 -1.4986794 -0.91802202 -348.16367 0 1755400 -348.16368 -348.16368 -0.078865053 0.27559617 -0.90096992 0.38877859 -348.16368 0 1755500 -348.16368 -348.16368 -0.28113219 0.037118047 -0.74337872 -0.13713591 -348.16368 0 1755600 -348.16368 -348.16368 0.039367805 0.057862504 0.017445431 0.04279548 -348.16368 0 1755700 -348.16368 -348.16368 -0.012200365 -0.020400437 -0.0085539548 -0.0076467041 -348.16368 0 1755800 -348.16368 -348.16368 0.00062440172 0.00040613996 -0.0012665244 0.0027335896 -348.16368 0 1755900 -348.16368 -348.16368 1.5078356e-07 -7.0620924e-05 -7.6472768e-05 0.00014754604 -348.16368 0 1755992 -348.16368 -348.16368 -6.3054964e-09 7.523755e-09 -1.0027108e-08 -1.6413136e-08 -348.16368 0 Loop time of 26.7148 on 1 procs for 811 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162737548 -348.16367575 -348.16367575 Force two-norm initial, final = 0.666265 3.47258e-11 Force max component initial, final = 0.438108 2.00898e-11 Final line search alpha, max atom move = 1 2.00898e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.381 | 24.381 | 24.381 | 0.0 | 91.26 Neigh | 0.62845 | 0.62845 | 0.62845 | 0.0 | 2.35 Comm | 0.56649 | 0.56649 | 0.56649 | 0.0 | 2.12 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.08 Other | | 1.116 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1755992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755992 -348.18109 -348.18109 -27.166226 243.35711 -201.91996 -122.93583 -348.18109 0 1756000 -348.18122 -348.18122 -2.3191121 -10.002834 -4.6881816 7.733679 -348.18122 0 1756100 -348.18127 -348.18127 1.4859289 1.3873073 2.0535534 1.016926 -348.18127 0 1756200 -348.18127 -348.18127 -1.619748 -1.305569 -1.642834 -1.9108412 -348.18127 0 1756300 -348.18127 -348.18127 -0.68773175 -0.2393816 -1.1193471 -0.70446655 -348.18127 0 1756400 -348.18127 -348.18127 -0.04449907 -0.1427088 0.030469739 -0.021258147 -348.18127 0 1756500 -348.18127 -348.18127 -0.055295685 -0.075474019 0.057469683 -0.14788272 -348.18127 0 1756578 -348.18127 -348.18127 -0.0055135333 -0.044574136 0.007477999 0.020555537 -348.18127 0 Loop time of 19.2717 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181086797 -348.181270379 -348.181270379 Force two-norm initial, final = 0.418426 6.29804e-05 Force max component initial, final = 0.29782 5.45379e-05 Final line search alpha, max atom move = 1 5.45379e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.794 | 17.794 | 17.794 | 0.0 | 92.33 Neigh | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.86 Comm | 0.38712 | 0.38712 | 0.38712 | 0.0 | 2.01 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.01 Other | | 0.9234 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1756578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756578 -348.15789 -348.15789 39.223152 133.9469 -172.37123 156.09378 -348.15789 0 1756600 -348.15808 -348.15808 6.3233759 0.59812075 8.0223248 10.349682 -348.15808 0 1756700 -348.15811 -348.15811 -3.3454029 -5.0082561 0.67442742 -5.7023802 -348.15811 0 1756800 -348.15811 -348.15811 0.37896096 0.28585969 1.7251325 -0.87410935 -348.15811 0 1756900 -348.15811 -348.15811 -0.67967262 -0.62238597 -0.20487354 -1.2117584 -348.15811 0 1757000 -348.15811 -348.15811 0.055025889 0.093521693 0.099103829 -0.027547856 -348.15811 0 1757100 -348.15811 -348.15811 0.012359366 0.05231241 0.036074191 -0.051308504 -348.15811 0 1757200 -348.15811 -348.15811 -0.0081082755 -0.006743205 -0.0064387508 -0.011142871 -348.15811 0 1757300 -348.15811 -348.15811 -0.0014624026 -0.0014301865 -0.0015038278 -0.0014531935 -348.15811 0 1757400 -348.15811 -348.15811 -9.4478877e-07 2.9183737e-06 -3.7107184e-06 -2.0420216e-06 -348.15811 0 1757500 -348.15811 -348.15811 5.1344868e-10 -3.7270227e-09 3.6487744e-09 1.6185943e-09 -348.15811 0 1757563 -348.15811 -348.15811 -4.2568691e-09 -2.7653583e-09 -3.7912199e-09 -6.2140291e-09 -348.15811 0 Loop time of 32.2567 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.157894539 -348.158108019 -348.158108019 Force two-norm initial, final = 0.334515 1.01757e-11 Force max component initial, final = 0.210942 7.60427e-12 Final line search alpha, max atom move = 1 7.60427e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.99 | 29.99 | 29.99 | 0.0 | 92.97 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 0.78 Comm | 0.4379 | 0.4379 | 0.4379 | 0.0 | 1.36 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.07 Other | | 1.554 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 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 : 1757563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757563 -348.0925 -348.0925 108.90962 14.014512 -134.79051 447.50486 -348.0925 0 1757600 -348.09369 -348.09369 -4.4680909 32.376284 -14.726132 -31.054425 -348.09369 0 1757700 -348.09378 -348.09378 -1.3315427 -8.9138304 -10.013359 14.932562 -348.09378 0 1757800 -348.09379 -348.09379 -1.9029899 -5.3678136 -0.84351224 0.50235621 -348.09379 0 1757900 -348.09379 -348.09379 -0.61957235 -1.9657091 -1.227921 1.3349131 -348.09379 0 1758000 -348.09379 -348.09379 -0.050547121 1.6015089 -1.2603532 -0.4927971 -348.09379 0 1758100 -348.09379 -348.09379 -0.05683314 -0.018253488 0.28209916 -0.4343451 -348.09379 0 1758200 -348.09379 -348.09379 -0.1274816 -0.050481025 -0.051162892 -0.28080089 -348.09379 0 1758300 -348.09379 -348.09379 -0.0016303655 -0.085425873 -0.012501742 0.093036518 -348.09379 0 1758400 -348.09379 -348.09379 -0.032500799 0.0021933385 0.0016043921 -0.10130013 -348.09379 0 1758500 -348.09379 -348.09379 -0.042240014 -0.011142226 0.0068399431 -0.12241776 -348.09379 0 1758600 -348.09379 -348.09379 -0.041848293 -0.0074195075 -0.0022261591 -0.11589921 -348.09379 0 1758700 -348.09379 -348.09379 -0.010868935 -0.0062823135 0.012043925 -0.038368418 -348.09379 0 1758800 -348.09379 -348.09379 -0.0089417154 -0.0057588715 -0.0066645792 -0.014401695 -348.09379 0 1758900 -348.09379 -348.09379 -1.0232382e-05 -0.00011534687 9.3322573e-05 -8.6728507e-06 -348.09379 0 1759000 -348.09379 -348.09379 -1.2123441e-07 6.7556224e-07 -1.2085042e-06 1.6923869e-07 -348.09379 0 1759100 -348.09379 -348.09379 4.771147e-09 -5.3001121e-09 1.2061006e-08 7.5525471e-09 -348.09379 0 1759175 -348.09379 -348.09379 -1.0981294e-09 3.0247227e-09 -3.8427548e-09 -2.476356e-09 -348.09379 0 Loop time of 53.3236 on 1 procs for 1612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.09250467 -348.09379016 -348.09379016 Force two-norm initial, final = 0.595107 8.34365e-12 Force max component initial, final = 0.547662 4.70366e-12 Final line search alpha, max atom move = 1 4.70366e-12 Iterations, force evaluations = 1612 3224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.819 | 48.819 | 48.819 | 0.0 | 91.55 Neigh | 1.4184 | 1.4184 | 1.4184 | 0.0 | 2.66 Comm | 1.0425 | 1.0425 | 1.0425 | 0.0 | 1.96 Output | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.00 Modify | 0.0035217 | 0.0035217 | 0.0035217 | 0.0 | 0.01 Other | | 2.039 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 1759175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759175 -347.99019 -347.99019 170.78018 -106.1067 -95.023142 713.4704 -347.99019 0 1759200 -347.99305 -347.99305 -30.87137 65.864732 -50.177314 -108.30153 -347.99305 0 1759300 -347.9933 -347.9933 2.6733992 5.0663653 17.297956 -14.344124 -347.9933 0 1759400 -347.9933 -347.9933 0.058142849 -0.52067146 0.61562011 0.079479901 -347.9933 0 1759500 -347.9933 -347.9933 1.1527111 1.9647323 2.5990927 -1.1056918 -347.9933 0 1759600 -347.9933 -347.9933 0.36368796 -0.092650073 -0.24860747 1.4323214 -347.9933 0 1759700 -347.9933 -347.9933 -0.17990015 -0.0033548591 0.0096482434 -0.54599385 -347.9933 0 1759800 -347.9933 -347.9933 -0.04813894 -0.098859894 -0.056828578 0.011271653 -347.9933 0 1759900 -347.9933 -347.9933 0.11511218 0.11260567 0.12445569 0.10827517 -347.9933 0 1760000 -347.9933 -347.9933 -0.0055315774 -0.0070005412 -0.0069936454 -0.0026005457 -347.9933 0 1760009 -347.9933 -347.9933 -0.0022877582 0.0013674336 0.0017939138 -0.010024622 -347.9933 0 Loop time of 27.8118 on 1 procs for 834 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.990188122 -347.993304493 -347.993304493 Force two-norm initial, final = 0.926766 1.52683e-05 Force max component initial, final = 0.873253 1.22679e-05 Final line search alpha, max atom move = 1 1.22679e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.534 | 25.534 | 25.534 | 0.0 | 91.81 Neigh | 0.67458 | 0.67458 | 0.67458 | 0.0 | 2.43 Comm | 0.42504 | 0.42504 | 0.42504 | 0.0 | 1.53 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.01 Other | | 1.176 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 1760009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760009 -347.86064 -347.86064 219.46865 -209.99742 -57.77809 926.18147 -347.86064 0 1760100 -347.86569 -347.86569 2.9201418 16.76795 -6.242553 -1.7649711 -347.86569 0 1760200 -347.86571 -347.86571 1.8400791 1.2509837 0.60245414 3.6667995 -347.86571 0 1760300 -347.86572 -347.86572 -0.17770251 -2.7329072 -0.46047041 2.66027 -347.86572 0 1760400 -347.86572 -347.86572 0.38924252 0.52124804 0.34286786 0.30361166 -347.86572 0 1760500 -347.86572 -347.86572 -0.212605 -0.1431901 0.26431842 -0.75894332 -347.86572 0 1760600 -347.86572 -347.86572 0.25341332 0.35650525 0.38395588 0.019778841 -347.86572 0 1760700 -347.86572 -347.86572 0.42034361 0.47053096 0.42155588 0.36894399 -347.86572 0 1760800 -347.86572 -347.86572 0.045654802 -0.17228838 0.082670363 0.22658242 -347.86572 0 1760900 -347.86572 -347.86572 0.083358881 0.091769655 0.19887586 -0.040568874 -347.86572 0 1761000 -347.86572 -347.86572 0.11191301 0.025823055 0.0403502 0.26956577 -347.86572 0 1761100 -347.86572 -347.86572 0.0091100015 -0.0070932336 0.014491527 0.019931711 -347.86572 0 1761200 -347.86572 -347.86572 -0.00032320126 -0.0023165777 0.0014999762 -0.00015300226 -347.86572 0 1761300 -347.86572 -347.86572 -0.0042079809 0.00017406121 -0.0044252946 -0.0083727094 -347.86572 0 1761400 -347.86572 -347.86572 -8.8993934e-06 -9.0861436e-06 -8.7805002e-06 -8.8315365e-06 -347.86572 0 1761415 -347.86572 -347.86572 1.2380711e-07 3.4027179e-07 -3.5782761e-07 3.8897716e-07 -347.86572 0 Loop time of 46.1794 on 1 procs for 1406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.860643873 -347.865716042 -347.865716042 Force two-norm initial, final = 1.21051 8.14849e-10 Force max component initial, final = 1.13381 4.76093e-10 Final line search alpha, max atom move = 1 4.76093e-10 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.887 | 42.887 | 42.887 | 0.0 | 92.87 Neigh | 0.64558 | 0.64558 | 0.64558 | 0.0 | 1.40 Comm | 0.64802 | 0.64802 | 0.64802 | 0.0 | 1.40 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.00 Modify | 0.023466 | 0.023466 | 0.023466 | 0.0 | 0.05 Other | | 1.974 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52086 ave 52086 max 52086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52086 Ave neighs/atom = 449.017 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 : 1761415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761415 -347.71534 -347.71534 248.48785 -287.26164 -28.079991 1060.8052 -347.71534 0 1761500 -347.72177 -347.72177 -7.7102612 2.0860225 -13.945574 -11.271232 -347.72177 0 1761600 -347.72183 -347.72183 -2.149082 -2.0960285 -6.8434645 2.492247 -347.72183 0 1761700 -347.72183 -347.72183 -2.7512337 -2.5623116 -3.7678703 -1.9235192 -347.72183 0 1761800 -347.72183 -347.72183 0.080628054 -0.39676277 0.11231257 0.52633436 -347.72183 0 1761900 -347.72183 -347.72183 -0.35400516 -0.16187269 -0.50246712 -0.39767568 -347.72183 0 1762000 -347.72183 -347.72183 -0.063167518 -0.066927611 0.042284622 -0.16485956 -347.72183 0 1762100 -347.72183 -347.72183 -0.031051553 -0.0047826852 0.0034030319 -0.091775006 -347.72183 0 1762165 -347.72183 -347.72183 0.01240301 0.023886784 0.02373685 -0.010414604 -347.72183 0 Loop time of 24.9364 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.715337955 -347.72182855 -347.72182855 Force two-norm initial, final = 1.39752 4.47918e-05 Force max component initial, final = 1.29891 2.92632e-05 Final line search alpha, max atom move = 1 2.92632e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.688 | 22.688 | 22.688 | 0.0 | 90.99 Neigh | 0.81546 | 0.81546 | 0.81546 | 0.0 | 3.27 Comm | 0.52779 | 0.52779 | 0.52779 | 0.0 | 2.12 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 0.9028 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762165 -347.56517 -347.56517 262.57208 -334.63449 -1.9894423 1124.3402 -347.56517 0 1762200 -347.57166 -347.57166 -87.515735 -229.74528 -33.587672 0.78574747 -347.57166 0 1762300 -347.57223 -347.57223 -3.1967124 -2.3343762 -6.6716637 -0.58409721 -347.57223 0 1762400 -347.57223 -347.57223 -0.12708918 -0.956469 -0.22507965 0.80028111 -347.57223 0 1762500 -347.57223 -347.57223 0.1480798 -1.210755 -0.51465571 2.1696501 -347.57223 0 1762600 -347.57224 -347.57224 -0.23281883 -0.076637556 -0.26188978 -0.35992914 -347.57224 0 1762700 -347.57224 -347.57224 -0.067142646 -0.073334947 -0.069645224 -0.058447767 -347.57224 0 1762800 -347.57224 -347.57224 0.022303584 0.030800544 0.041265802 -0.0051555935 -347.57224 0 1762900 -347.57224 -347.57224 -0.00022429016 0.0016081575 -0.00048972271 -0.0017913053 -347.57224 0 1763000 -347.57224 -347.57224 -8.6639213e-05 -0.00058304256 0.0023605158 -0.0020373908 -347.57224 0 1763100 -347.57224 -347.57224 -1.4099601e-06 1.3348389e-06 -2.2060268e-06 -3.3586925e-06 -347.57224 0 1763200 -347.57224 -347.57224 -8.9337349e-09 -9.2020541e-09 6.0838058e-09 -2.3682956e-08 -347.57224 0 1763300 -347.57224 -347.57224 3.1265564e-09 -1.5769088e-10 1.0306294e-08 -7.6893379e-10 -347.57224 0 1763323 -347.57224 -347.57224 -5.4892689e-09 -5.4723017e-09 2.5560791e-09 -1.3551584e-08 -347.57224 0 Loop time of 38.4453 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.565170249 -347.572235168 -347.572235168 Force two-norm initial, final = 1.48973 1.88026e-11 Force max component initial, final = 1.37709 1.65953e-11 Final line search alpha, max atom move = 1 1.65953e-11 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.998 | 34.998 | 34.998 | 0.0 | 91.03 Neigh | 1.0258 | 1.0258 | 1.0258 | 0.0 | 2.67 Comm | 0.71125 | 0.71125 | 0.71125 | 0.0 | 1.85 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.06 Other | | 1.687 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1763323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763323 -347.41919 -347.41919 259.08571 -352.54469 13.681265 1116.1206 -347.41919 0 1763400 -347.42588 -347.42588 -54.454778 -6.6111033 -104.87128 -51.881951 -347.42588 0 1763500 -347.42599 -347.42599 -3.4584775 -3.7618406 -5.3706264 -1.2429655 -347.42599 0 1763600 -347.42599 -347.42599 0.16005721 0.57174485 -0.23554137 0.14396814 -347.42599 0 1763700 -347.42599 -347.42599 -0.013729323 0.1445093 0.12558435 -0.31128162 -347.42599 0 1763800 -347.42599 -347.42599 -0.011020566 -0.0025708445 0.0056944269 -0.03618528 -347.42599 0 1763900 -347.42599 -347.42599 0.002386685 0.0028165726 0.0029359543 0.0014075282 -347.42599 0 1763968 -347.42599 -347.42599 -0.0010841028 -0.0017196526 -0.0017201834 0.00018752752 -347.42599 0 Loop time of 21.8752 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.419194458 -347.425992262 -347.425992262 Force two-norm initial, final = 1.48536 2.99412e-06 Force max component initial, final = 1.36743 2.10798e-06 Final line search alpha, max atom move = 1 2.10798e-06 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.082 | 19.082 | 19.082 | 0.0 | 87.23 Neigh | 1.0817 | 1.0817 | 1.0817 | 0.0 | 4.95 Comm | 0.41636 | 0.41636 | 0.41636 | 0.0 | 1.90 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 1.294 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1763968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763968 -347.28432 -347.28432 241.06592 -345.57988 21.22297 1047.5547 -347.28432 0 1764000 -347.28986 -347.28986 -24.327858 -7.3332919 -61.471013 -4.1792701 -347.28986 0 1764100 -347.29021 -347.29021 -0.20437633 0.73997929 -1.7198265 0.36671818 -347.29021 0 1764200 -347.29021 -347.29021 -0.40788351 -0.96994527 -1.9140601 1.6603548 -347.29021 0 1764300 -347.29021 -347.29021 0.36199139 0.39199578 0.17254736 0.52143102 -347.29021 0 1764400 -347.29021 -347.29021 0.0017927767 -0.010400541 0.020753543 -0.0049746723 -347.29021 0 1764427 -347.29021 -347.29021 -0.004928669 -0.015089711 -0.002019286 0.0023229898 -347.29021 0 Loop time of 15.9509 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.284322258 -347.29020843 -347.29020843 Force two-norm initial, final = 1.39922 3.73684e-05 Force max component initial, final = 1.28382 1.85022e-05 Final line search alpha, max atom move = 1 1.85022e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 87.58 Neigh | 1.0756 | 1.0756 | 1.0756 | 0.0 | 6.74 Comm | 0.3235 | 0.3235 | 0.3235 | 0.0 | 2.03 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.037694 | 0.037694 | 0.037694 | 0.0 | 0.24 Other | | 0.5438 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1764427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764427 -347.16554 -347.16554 215.12518 -315.4486 25.452418 935.37172 -347.16554 0 1764500 -347.17007 -347.17007 26.799647 31.63799 27.846803 20.914148 -347.17007 0 1764600 -347.17016 -347.17016 -0.097972673 -0.20169254 -0.23505251 0.14282702 -347.17016 0 1764700 -347.17016 -347.17016 -0.065203531 -0.44142394 0.8082517 -0.56243835 -347.17016 0 1764800 -347.17016 -347.17016 0.11753429 0.10823983 0.11112974 0.13323329 -347.17016 0 1764900 -347.17016 -347.17016 -0.098424083 -0.091292301 -0.089911017 -0.11406893 -347.17016 0 1765000 -347.17016 -347.17016 -0.051093296 -0.0040194954 -0.0015608288 -0.14769956 -347.17016 0 1765100 -347.17016 -347.17016 -0.03369563 0.00071405185 -0.00023705823 -0.10156389 -347.17016 0 1765200 -347.17016 -347.17016 -0.0041798026 0.0085356709 -0.014714963 -0.0063601162 -347.17016 0 1765300 -347.17016 -347.17016 -0.00024416274 0.00017083316 -0.0011644809 0.00026115953 -347.17016 0 1765400 -347.17016 -347.17016 -0.00038010078 -0.0010812581 0.00030964235 -0.00036868654 -347.17016 0 1765500 -347.17016 -347.17016 4.9920966e-07 -5.7531125e-06 -6.7796212e-06 1.4030363e-05 -347.17016 0 1765600 -347.17016 -347.17016 -2.8382518e-08 -1.62369e-08 -3.7895412e-08 -3.1015243e-08 -347.17016 0 1765627 -347.17016 -347.17016 -6.9920747e-09 -2.833574e-09 1.6224468e-08 -3.4367119e-08 -347.17016 0 Loop time of 39.3218 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.165536162 -347.170162408 -347.170162408 Force two-norm initial, final = 1.25173 4.79729e-11 Force max component initial, final = 1.14667 4.21266e-11 Final line search alpha, max atom move = 1 4.21266e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.075 | 36.075 | 36.075 | 0.0 | 91.74 Neigh | 0.88625 | 0.88625 | 0.88625 | 0.0 | 2.25 Comm | 0.72447 | 0.72447 | 0.72447 | 0.0 | 1.84 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 0.01 Other | | 1.633 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51977 ave 51977 max 51977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51977 Ave neighs/atom = 448.078 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 : 1765627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765627 -347.06627 -347.06627 180.34906 -272.78766 25.044509 788.79034 -347.06627 0 1765700 -347.06949 -347.06949 -23.572183 -32.175419 -3.7470137 -34.794115 -347.06949 0 1765800 -347.06953 -347.06953 -0.92213209 -1.8266257 -0.5619652 -0.37780532 -347.06953 0 1765900 -347.06953 -347.06953 1.5180598 2.6657533 0.64426528 1.2441607 -347.06953 0 1766000 -347.06953 -347.06953 0.02132877 -0.020486506 0.051564269 0.032908549 -347.06953 0 1766100 -347.06953 -347.06953 0.026575423 0.017622401 0.0004635671 0.061640302 -347.06953 0 1766200 -347.06953 -347.06953 -0.033850062 -0.044103409 0.0040583186 -0.061505096 -347.06953 0 1766257 -347.06953 -347.06953 -0.00097054828 -0.0020198036 -0.0012176139 0.00032577264 -347.06953 0 Loop time of 20.8899 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.066266066 -347.069530988 -347.069530988 Force two-norm initial, final = 1.05807 3.73511e-06 Force max component initial, final = 0.967234 2.47764e-06 Final line search alpha, max atom move = 1 2.47764e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.012 | 19.012 | 19.012 | 0.0 | 91.01 Neigh | 0.67129 | 0.67129 | 0.67129 | 0.0 | 3.21 Comm | 0.36851 | 0.36851 | 0.36851 | 0.0 | 1.76 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0013487 | 0.0013487 | 0.0013487 | 0.0 | 0.01 Other | | 0.8368 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1766257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766257 -346.98878 -346.98878 141.05846 -215.99013 20.936886 618.22863 -346.98878 0 1766300 -346.9907 -346.9907 -13.307314 11.592013 1.503365 -53.017321 -346.9907 0 1766400 -346.99079 -346.99079 -0.47642122 0.18916725 -1.2743436 -0.34408732 -346.99079 0 1766500 -346.99079 -346.99079 0.19191411 -0.73903485 0.87204083 0.44273636 -346.99079 0 1766600 -346.99079 -346.99079 0.33405819 -0.032723761 0.81397789 0.22092043 -346.99079 0 1766700 -346.99079 -346.99079 0.078625046 0.067785463 0.11380386 0.054285816 -346.99079 0 1766800 -346.99079 -346.99079 0.019847691 0.010062109 0.034167173 0.015313792 -346.99079 0 1766900 -346.99079 -346.99079 0.013386119 0.0071922353 0.012362093 0.020604031 -346.99079 0 1767000 -346.99079 -346.99079 1.299614e-05 -1.7146917e-05 5.5058993e-05 1.0763432e-06 -346.99079 0 1767100 -346.99079 -346.99079 1.4313261e-08 -3.1923584e-08 -4.6187623e-08 1.2105099e-07 -346.99079 0 1767200 -346.99079 -346.99079 -1.1744036e-09 -3.750624e-09 4.5105585e-09 -4.2831453e-09 -346.99079 0 1767294 -346.99079 -346.99079 -2.3633726e-09 5.0809637e-09 -7.5294344e-09 -4.6416469e-09 -346.99079 0 Loop time of 34.1538 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.988784239 -346.990790813 -346.990790813 Force two-norm initial, final = 0.83019 1.69854e-11 Force max component initial, final = 0.758261 9.2361e-12 Final line search alpha, max atom move = 1 9.2361e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.392 | 31.392 | 31.392 | 0.0 | 91.91 Neigh | 0.52982 | 0.52982 | 0.52982 | 0.0 | 1.55 Comm | 0.60324 | 0.60324 | 0.60324 | 0.0 | 1.77 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.018615 | 0.018615 | 0.018615 | 0.0 | 0.05 Other | | 1.609 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1767294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767294 -346.93449 -346.93449 100.51666 -150.55049 16.495562 435.60492 -346.93449 0 1767300 -346.93516 -346.93516 -3.9794526 -34.079072 0.35812726 21.782587 -346.93516 0 1767400 -346.93549 -346.93549 -0.51544207 0.65306409 -1.4661511 -0.73323916 -346.93549 0 1767500 -346.9355 -346.9355 1.3256286 1.203359 0.88773733 1.8857895 -346.9355 0 1767600 -346.9355 -346.9355 -0.63035032 0.52703311 -0.59104764 -1.8270364 -346.9355 0 1767700 -346.9355 -346.9355 0.19656912 -0.23899849 0.151023 0.67768286 -346.9355 0 1767800 -346.9355 -346.9355 -0.0056969778 -0.017457974 0.0041582248 -0.0037911845 -346.9355 0 1767900 -346.9355 -346.9355 -0.019465806 -0.027055417 -0.008728293 -0.022613707 -346.9355 0 1768000 -346.9355 -346.9355 0.0067099914 0.0069193153 0.0071283026 0.0060823563 -346.9355 0 1768100 -346.9355 -346.9355 -0.0001292735 -0.00018499185 -0.00013454402 -6.8284635e-05 -346.9355 0 1768200 -346.9355 -346.9355 4.0503367e-08 -3.8475638e-09 2.6594185e-07 -1.4058418e-07 -346.9355 0 1768239 -346.9355 -346.9355 2.7395847e-09 6.2725985e-09 -2.4279039e-09 4.3740594e-09 -346.9355 0 Loop time of 31.1364 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.934494971 -346.935496042 -346.935496042 Force two-norm initial, final = 0.584378 1.66132e-11 Force max component initial, final = 0.53437 7.69634e-12 Final line search alpha, max atom move = 1 7.69634e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.633 | 28.633 | 28.633 | 0.0 | 91.96 Neigh | 0.62419 | 0.62419 | 0.62419 | 0.0 | 2.00 Comm | 0.48132 | 0.48132 | 0.48132 | 0.0 | 1.55 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.06 Other | | 1.379 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1768239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768239 -346.90426 -346.90426 55.671244 -85.265929 9.4948589 242.7848 -346.90426 0 1768300 -346.90458 -346.90458 4.0463788 2.1037475 7.2999107 2.7354782 -346.90458 0 1768400 -346.90459 -346.90459 -1.1043959 -0.51358316 -0.38742818 -2.4121763 -346.90459 0 1768500 -346.90459 -346.90459 0.15632823 -0.75035866 -1.1493464 2.3686897 -346.90459 0 1768600 -346.90459 -346.90459 -0.70927304 0.35916166 -0.60468681 -1.882294 -346.90459 0 1768700 -346.90459 -346.90459 -0.021434459 0.00021212652 -0.05331339 -0.011202112 -346.90459 0 1768800 -346.90459 -346.90459 0.036929027 0.036307012 0.082861132 -0.0083810632 -346.90459 0 1768900 -346.90459 -346.90459 0.014383563 0.012108607 0.045435161 -0.01439308 -346.90459 0 1769000 -346.90459 -346.90459 -0.0095556634 -0.022726254 -0.025430441 0.019489705 -346.90459 0 1769023 -346.90459 -346.90459 -0.0087389015 0.012642586 -0.016043059 -0.022816232 -346.90459 0 Loop time of 25.6833 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.904264087 -346.904587195 -346.904587195 Force two-norm initial, final = 0.326608 3.76477e-05 Force max component initial, final = 0.297871 2.79926e-05 Final line search alpha, max atom move = 1 2.79926e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.76 | 23.76 | 23.76 | 0.0 | 92.51 Neigh | 0.2889 | 0.2889 | 0.2889 | 0.0 | 1.12 Comm | 0.51339 | 0.51339 | 0.51339 | 0.0 | 2.00 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0017767 | 0.0017767 | 0.0017767 | 0.0 | 0.01 Other | | 1.118 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1769023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769023 -346.89847 -346.89847 11.364045 -16.547226 2.4275627 48.2118 -346.89847 0 1769100 -346.8985 -346.8985 2.024964 2.63315 0.87409032 2.5676515 -346.8985 0 1769200 -346.8985 -346.8985 -0.39301886 1.4409003 -0.70577167 -1.9141852 -346.8985 0 1769300 -346.8985 -346.8985 -0.057919828 0.68288339 0.3163471 -1.17299 -346.8985 0 1769400 -346.8985 -346.8985 -0.21156337 -0.042511724 -0.50932373 -0.082854648 -346.8985 0 1769500 -346.8985 -346.8985 -0.040562385 -0.085031429 0.018762841 -0.055418566 -346.8985 0 1769600 -346.8985 -346.8985 -0.0088437476 -0.0073454979 -0.029645362 0.010459617 -346.8985 0 1769700 -346.8985 -346.8985 0.0020426027 0.00026810949 -0.0067301336 0.012589832 -346.8985 0 1769800 -346.8985 -346.8985 -9.4223539e-07 3.4720145e-06 4.8574491e-06 -1.115617e-05 -346.8985 0 1769801 -346.8985 -346.8985 -7.7822207e-05 -0.00034848317 9.2263562e-05 2.2752991e-05 -346.8985 0 Loop time of 24.9718 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.898473739 -346.898501766 -346.898501766 Force two-norm initial, final = 0.0671582 4.48311e-07 Force max component initial, final = 0.0591551 4.27593e-07 Final line search alpha, max atom move = 1 4.27593e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.357 | 23.357 | 23.357 | 0.0 | 93.53 Neigh | 0.056505 | 0.056505 | 0.056505 | 0.0 | 0.23 Comm | 0.43261 | 0.43261 | 0.43261 | 0.0 | 1.73 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.022012 | 0.022012 | 0.022012 | 0.0 | 0.09 Other | | 1.103 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1769801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769801 -346.91719 -346.91719 -34.070176 50.569828 -6.2712293 -146.50913 -346.91719 0 1769900 -346.91732 -346.91732 -0.90964073 -0.53537288 0.016460449 -2.2100098 -346.91732 0 1770000 -346.91732 -346.91732 -0.37776912 -0.63459351 0.30287902 -0.80159286 -346.91732 0 1770100 -346.91732 -346.91732 0.046992788 -0.094459319 0.072282541 0.16315514 -346.91732 0 1770200 -346.91732 -346.91732 -0.012345006 -0.013058474 -0.019721495 -0.0042550506 -346.91732 0 1770248 -346.91732 -346.91732 0.016203731 0.01635369 0.022322411 0.0099350915 -346.91732 0 Loop time of 14.8986 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.917193522 -346.91732187 -346.91732187 Force two-norm initial, final = 0.197159 3.62764e-05 Force max component initial, final = 0.179767 2.73887e-05 Final line search alpha, max atom move = 1 2.73887e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.671 | 13.671 | 13.671 | 0.0 | 91.76 Neigh | 0.35394 | 0.35394 | 0.35394 | 0.0 | 2.38 Comm | 0.23745 | 0.23745 | 0.23745 | 0.0 | 1.59 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.01 Other | | 0.635 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1770248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770248 -346.96014 -346.96014 -76.371023 116.33222 -12.529073 -332.91621 -346.96014 0 1770300 -346.96073 -346.96073 -3.2972076 -6.413293 -6.1203185 2.6419887 -346.96073 0 1770400 -346.96075 -346.96075 -4.3550981 -1.2130813 -4.3944605 -7.4577524 -346.96075 0 1770500 -346.96075 -346.96075 -1.7084394 -2.304585 -2.2749126 -0.5458205 -346.96075 0 1770600 -346.96075 -346.96075 -0.070579724 0.31221494 -0.49776586 -0.026188251 -346.96075 0 1770700 -346.96075 -346.96075 0.091436214 0.092276527 0.099144508 0.082887607 -346.96075 0 1770800 -346.96075 -346.96075 0.044423145 -0.056426 0.2406195 -0.050924061 -346.96075 0 1770900 -346.96075 -346.96075 -0.0013114678 -0.012282404 -0.0043901134 0.012738114 -346.96075 0 1770949 -346.96075 -346.96075 0.010054985 0.011120325 0.016376529 0.0026681016 -346.96075 0 Loop time of 23.0949 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.96014032 -346.960749742 -346.960749742 Force two-norm initial, final = 0.447178 2.98617e-05 Force max component initial, final = 0.40847 2.00916e-05 Final line search alpha, max atom move = 1 2.00916e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 90.80 Neigh | 0.78431 | 0.78431 | 0.78431 | 0.0 | 3.40 Comm | 0.49756 | 0.49756 | 0.49756 | 0.0 | 2.15 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 0.841 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1770949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770949 -347.02668 -347.02668 -116.86519 177.12725 -17.589245 -510.13357 -347.02668 0 1771000 -347.02804 -347.02804 -4.4816701 -44.338338 0.57925749 30.314071 -347.02804 0 1771100 -347.02812 -347.02812 0.97717549 0.022072296 0.90360256 2.0058516 -347.02812 0 1771200 -347.02812 -347.02812 -1.4083498 -1.3871093 -1.2649428 -1.5729973 -347.02812 0 1771300 -347.02812 -347.02812 -0.032073973 0.0039337957 -9.1360343e-05 -0.10006436 -347.02812 0 1771400 -347.02812 -347.02812 -0.78998191 -1.0264243 -1.1756882 -0.16783322 -347.02812 0 1771500 -347.02812 -347.02812 0.20338876 0.37544457 0.13620098 0.098520753 -347.02812 0 1771600 -347.02812 -347.02812 -0.057203913 -0.044075624 -0.062954687 -0.064581428 -347.02812 0 1771700 -347.02812 -347.02812 0.00089931563 0.0023630022 0.0014173832 -0.0010824385 -347.02812 0 1771737 -347.02812 -347.02812 -0.00044956991 -0.0059787059 0.00013016517 0.004499831 -347.02812 0 Loop time of 26.2948 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 = -347.026684158 -347.028118384 -347.028118384 Force two-norm initial, final = 0.684482 1.421e-05 Force max component initial, final = 0.625842 7.33299e-06 Final line search alpha, max atom move = 1 7.33299e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.868 | 23.868 | 23.868 | 0.0 | 90.77 Neigh | 0.79864 | 0.79864 | 0.79864 | 0.0 | 3.04 Comm | 0.58423 | 0.58423 | 0.58423 | 0.0 | 2.22 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.01 Other | | 1.042 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 86 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771737 -347.11569 -347.11569 -153.24363 233.36242 -21.520224 -671.57309 -347.11569 0 1771800 -347.11815 -347.11815 12.901363 9.3346637 20.195311 9.1741129 -347.11815 0 1771900 -347.11821 -347.11821 -3.3267653 -7.3972995 2.6146547 -5.1976511 -347.11821 0 1772000 -347.11821 -347.11821 -1.465114 -3.0155063 -0.80941121 -0.57042453 -347.11821 0 1772100 -347.11821 -347.11821 -0.38864495 -0.43468263 -0.33533032 -0.39592191 -347.11821 0 1772200 -347.11821 -347.11821 -0.086995078 -0.074184524 -0.13148265 -0.055318061 -347.11821 0 1772300 -347.11821 -347.11821 -0.060693284 -0.13628584 -0.11947262 0.073678611 -347.11821 0 1772400 -347.11821 -347.11821 -0.0005597413 -0.0028844374 -0.00078440029 0.0019896138 -347.11821 0 1772500 -347.11821 -347.11821 -3.7882075e-09 -4.3729796e-07 -4.4930314e-07 8.7523648e-07 -347.11821 0 1772591 -347.11821 -347.11821 -1.0921549e-09 -4.8158748e-09 -7.2311771e-10 2.2625276e-09 -347.11821 0 Loop time of 28.5611 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.115692776 -347.118214355 -347.118214355 Force two-norm initial, final = 0.901176 1.47272e-11 Force max component initial, final = 0.823768 5.90533e-12 Final line search alpha, max atom move = 1 5.90533e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.015 | 26.015 | 26.015 | 0.0 | 91.09 Neigh | 1.003 | 1.003 | 1.003 | 0.0 | 3.51 Comm | 0.39345 | 0.39345 | 0.39345 | 0.0 | 1.38 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.042542 | 0.042542 | 0.042542 | 0.0 | 0.15 Other | | 1.106 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1772591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772591 -347.22527 -347.22527 -186.91785 276.80949 -23.707815 -813.85522 -347.22527 0 1772600 -347.22803 -347.22803 -365.19549 -665.40104 -330.50957 -99.675866 -347.22803 0 1772700 -347.22901 -347.22901 -5.4820457 15.917073 -25.039152 -7.3240573 -347.22901 0 1772800 -347.22904 -347.22904 1.9861455 0.9051888 1.9111468 3.1421009 -347.22904 0 1772900 -347.22904 -347.22904 1.2596144 0.71450668 2.4259125 0.63842411 -347.22904 0 1773000 -347.22904 -347.22904 -0.0035577288 -0.0097729302 0.020507153 -0.021407409 -347.22904 0 1773100 -347.22904 -347.22904 0.019396195 0.012868773 0.008120534 0.037199278 -347.22904 0 1773200 -347.22904 -347.22904 0.011951087 0.0037060762 0.018035308 0.014111876 -347.22904 0 1773205 -347.22904 -347.22904 -0.013557393 -0.0045161072 -0.0092117319 -0.02694434 -347.22904 0 Loop time of 20.7828 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.225267096 -347.229043844 -347.229043844 Force two-norm initial, final = 1.08984 4.46004e-05 Force max component initial, final = 0.998088 3.30464e-05 Final line search alpha, max atom move = 1 3.30464e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.642 | 18.642 | 18.642 | 0.0 | 89.70 Neigh | 0.90555 | 0.90555 | 0.90555 | 0.0 | 4.36 Comm | 0.31909 | 0.31909 | 0.31909 | 0.0 | 1.54 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0013692 | 0.0013692 | 0.0013692 | 0.0 | 0.01 Other | | 0.9145 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 104 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 : 1773205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773205 -347.35258 -347.35258 -212.16258 309.75751 -19.239252 -927.00599 -347.35258 0 1773300 -347.35756 -347.35756 -7.2220154 -3.8338867 -3.2659301 -14.566229 -347.35756 0 1773400 -347.35759 -347.35759 0.56275952 0.89151763 1.4158789 -0.61911802 -347.35759 0 1773500 -347.35759 -347.35759 0.52302153 0.85285393 0.71846706 -0.0022563996 -347.35759 0 1773600 -347.35759 -347.35759 0.1278968 0.18896246 0.035223084 0.15950486 -347.35759 0 1773700 -347.35759 -347.35759 0.0078026395 -0.04907142 0.001635603 0.070843735 -347.35759 0 1773800 -347.35759 -347.35759 0.010562474 0.013487341 0.0092416392 0.0089584428 -347.35759 0 1773900 -347.35759 -347.35759 3.2065119e-06 -5.3362818e-05 -2.139107e-05 8.4373424e-05 -347.35759 0 1774000 -347.35759 -347.35759 -7.570609e-08 -1.3457628e-07 -3.951843e-08 -5.3023555e-08 -347.35759 0 1774097 -347.35759 -347.35759 5.2720486e-09 -1.1687284e-08 1.5109103e-08 1.2394327e-08 -347.35759 0 Loop time of 29.8129 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.35258433 -347.357594592 -347.357594592 Force two-norm initial, final = 1.23938 2.81817e-11 Force max component initial, final = 1.13657 1.85211e-11 Final line search alpha, max atom move = 1 1.85211e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.1 | 27.1 | 27.1 | 0.0 | 90.90 Neigh | 0.93853 | 0.93853 | 0.93853 | 0.0 | 3.15 Comm | 0.44024 | 0.44024 | 0.44024 | 0.0 | 1.48 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0019579 | 0.0019579 | 0.0019579 | 0.0 | 0.01 Other | | 1.332 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774097 -347.49337 -347.49337 -232.65102 324.57848 -15.611358 -1006.9202 -347.49337 0 1774100 -347.49483 -347.49483 -51.165695 -1122.7544 485.84343 483.4139 -347.49483 0 1774200 -347.49939 -347.49939 3.3169944 -1.2039597 12.300094 -1.1451513 -347.49939 0 1774300 -347.49942 -347.49942 -0.62230285 -0.89013216 1.0394632 -2.0162396 -347.49942 0 1774400 -347.49942 -347.49942 -0.43054543 -2.5766566 0.61827894 0.66674139 -347.49942 0 1774500 -347.49942 -347.49942 -0.057916147 -0.021727333 -0.21162179 0.059600685 -347.49942 0 1774543 -347.49942 -347.49942 -0.0064757897 -0.00051876543 -0.047513353 0.028604749 -347.49942 0 Loop time of 15.327 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.493374806 -347.499419471 -347.499419471 Force two-norm initial, final = 1.34199 9.87738e-05 Force max component initial, final = 1.2342 5.82256e-05 Final line search alpha, max atom move = 1 5.82256e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.488 | 13.488 | 13.488 | 0.0 | 88.00 Neigh | 0.80861 | 0.80861 | 0.80861 | 0.0 | 5.28 Comm | 0.32413 | 0.32413 | 0.32413 | 0.0 | 2.11 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.7046 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1774543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774543 -347.64172 -347.64172 -242.33373 319.18987 -5.3832196 -1040.8079 -347.64172 0 1774600 -347.64809 -347.64809 -65.953296 -74.675906 -65.9412 -57.242783 -347.64809 0 1774700 -347.64831 -347.64831 -11.522535 9.7915023 -32.720087 -11.639019 -347.64831 0 1774800 -347.64833 -347.64833 0.50734328 -0.19931102 0.21286421 1.5084767 -347.64833 0 1774900 -347.64833 -347.64833 -0.85402465 -2.3385853 -1.0440732 0.82058459 -347.64833 0 1775000 -347.64833 -347.64833 0.0093255264 0.22402528 -0.14842104 -0.047627654 -347.64833 0 1775100 -347.64833 -347.64833 0.01962747 0.066984412 -0.18749746 0.17939546 -347.64833 0 1775118 -347.64833 -347.64833 -0.0048769702 -0.03191073 0.099635183 -0.082355364 -347.64833 0 Loop time of 20.1493 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.641718187 -347.648328807 -347.648328807 Force two-norm initial, final = 1.38164 0.000166377 Force max component initial, final = 1.27535 0.000122061 Final line search alpha, max atom move = 1 0.000122061 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.312 | 17.312 | 17.312 | 0.0 | 85.92 Neigh | 1.5299 | 1.5299 | 1.5299 | 0.0 | 7.59 Comm | 0.46876 | 0.46876 | 0.46876 | 0.0 | 2.33 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.021732 | 0.021732 | 0.021732 | 0.0 | 0.11 Other | | 0.8162 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 164 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 : 1775118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775118 -347.78971 -347.78971 -240.25223 288.95235 12.200316 -1021.9094 -347.78971 0 1775200 -347.79612 -347.79612 5.3145371 -12.538241 38.152165 -9.6703133 -347.79612 0 1775300 -347.7962 -347.7962 0.34167595 0.6403364 -2.4414543 2.8261458 -347.7962 0 1775400 -347.7962 -347.7962 -0.41050322 -0.10163359 -0.67554082 -0.45433524 -347.7962 0 1775500 -347.7962 -347.7962 -0.052028005 0.28931342 -0.2001612 -0.24523624 -347.7962 0 1775600 -347.7962 -347.7962 0.052297 0.34289191 -0.092140138 -0.09386077 -347.7962 0 1775700 -347.7962 -347.7962 -0.0083046132 -0.17995805 0.0088037105 0.1462405 -347.7962 0 1775800 -347.7962 -347.7962 -0.01322186 0.023650494 0.0067709389 -0.070087014 -347.7962 0 1775900 -347.7962 -347.7962 0.015484504 -0.0033942794 0.03248038 0.017367412 -347.7962 0 1776000 -347.7962 -347.7962 -0.018582172 -0.034282355 -0.0081277023 -0.013336458 -347.7962 0 1776100 -347.7962 -347.7962 -0.00074739919 0.00045049207 -0.0089671816 0.006274492 -347.7962 0 1776200 -347.7962 -347.7962 9.2098455e-06 0.0004624084 -0.00048475307 4.9974207e-05 -347.7962 0 1776291 -347.7962 -347.7962 2.5521289e-08 2.7326949e-08 2.4343947e-08 2.4892971e-08 -347.7962 0 Loop time of 38.6651 on 1 procs for 1173 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.789711295 -347.796200657 -347.796200657 Force two-norm initial, final = 1.34864 8.23178e-11 Force max component initial, final = 1.25182 3.34571e-11 Final line search alpha, max atom move = 1 3.34571e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.575 | 35.575 | 35.575 | 0.0 | 92.01 Neigh | 0.71857 | 0.71857 | 0.71857 | 0.0 | 1.86 Comm | 0.63274 | 0.63274 | 0.63274 | 0.0 | 1.64 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0025604 | 0.0025604 | 0.0025604 | 0.0 | 0.01 Other | | 1.736 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 1776291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776291 -347.92755 -347.92755 -221.27204 233.04043 37.628295 -934.48484 -347.92755 0 1776300 -347.93159 -347.93159 46.062925 470.93337 -162.86699 -169.8776 -347.93159 0 1776400 -347.93306 -347.93306 -11.938719 -11.961365 -17.831087 -6.0237044 -347.93306 0 1776500 -347.93309 -347.93309 1.0256895 -0.85574965 2.0043221 1.928496 -347.93309 0 1776600 -347.93309 -347.93309 0.38880233 2.0216106 -0.53428575 -0.32091782 -347.93309 0 1776700 -347.93309 -347.93309 -0.57421556 -0.73460882 -0.64939113 -0.33864672 -347.93309 0 1776800 -347.93309 -347.93309 -0.02251937 -0.060557647 -0.29128906 0.2842886 -347.93309 0 1776900 -347.93309 -347.93309 0.13241613 0.0025812573 0.66972727 -0.27506014 -347.93309 0 1777000 -347.93309 -347.93309 -0.11510451 -0.24971257 -0.095805487 0.00020453207 -347.93309 0 1777100 -347.93309 -347.93309 -0.026256563 0.019285596 -0.18311418 0.085058893 -347.93309 0 1777200 -347.93309 -347.93309 0.64103661 -0.012252493 1.688578 0.2467843 -347.93309 0 1777300 -347.93309 -347.93309 -0.11116302 -0.10290595 -0.1145581 -0.116025 -347.93309 0 1777400 -347.93309 -347.93309 -0.11864386 -0.13174766 -0.10784433 -0.11633961 -347.93309 0 1777500 -347.93309 -347.93309 0.038278844 0.061686743 0.052692328 0.00045746089 -347.93309 0 1777600 -347.93309 -347.93309 -0.0020030982 0.010637458 0.024989449 -0.041636202 -347.93309 0 1777675 -347.93309 -347.93309 -0.00015498195 0.00071216149 -0.001250366 7.3258632e-05 -347.93309 0 Loop time of 45.5512 on 1 procs for 1384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.927552542 -347.933093867 -347.933093867 Force two-norm initial, final = 1.22515 2.66146e-06 Force max component initial, final = 1.14439 1.5309e-06 Final line search alpha, max atom move = 1 1.5309e-06 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.684 | 41.684 | 41.684 | 0.0 | 91.51 Neigh | 1.0456 | 1.0456 | 1.0456 | 0.0 | 2.30 Comm | 0.67831 | 0.67831 | 0.67831 | 0.0 | 1.49 Output | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.00 Modify | 0.0030012 | 0.0030012 | 0.0030012 | 0.0 | 0.01 Other | | 2.14 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 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 : 1777675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777675 -348.04416 -348.04416 -187.09471 149.88221 70.89948 -782.06581 -348.04416 0 1777700 -348.04765 -348.04765 -24.810583 94.608866 -7.2186264 -161.82199 -348.04765 0 1777800 -348.04806 -348.04806 4.0955231 16.052221 10.100874 -13.866526 -348.04806 0 1777900 -348.04808 -348.04808 0.14590073 0.41884485 0.36234958 -0.34349226 -348.04808 0 1778000 -348.04808 -348.04808 0.77296839 -0.013346702 -0.23025041 2.5625023 -348.04808 0 1778100 -348.04808 -348.04808 0.18995183 0.20419048 0.33265201 0.03301301 -348.04808 0 1778200 -348.04808 -348.04808 -0.044241661 0.22630641 -0.048268556 -0.31076284 -348.04808 0 1778300 -348.04808 -348.04808 -0.054913904 -0.057395702 -0.099841509 -0.0075045024 -348.04808 0 1778400 -348.04808 -348.04808 0.0015707283 -0.055775048 0.065547947 -0.0050607145 -348.04808 0 1778500 -348.04808 -348.04808 0.00090449659 0.0040549123 0.0044768892 -0.0058183116 -348.04808 0 1778600 -348.04808 -348.04808 -0.0025521442 -0.010995694 -0.01233368 0.015672941 -348.04808 0 1778700 -348.04808 -348.04808 -0.00075151086 -0.00025079772 -0.00061169726 -0.0013920376 -348.04808 0 1778800 -348.04808 -348.04808 3.5513962e-08 -4.3811653e-08 5.8228151e-08 9.2125388e-08 -348.04808 0 1778862 -348.04808 -348.04808 1.7959514e-08 1.5051347e-08 1.2722496e-08 2.6104699e-08 -348.04808 0 Loop time of 40.0399 on 1 procs for 1187 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.044158963 -348.048084929 -348.048084929 Force two-norm initial, final = 1.01708 4.36371e-11 Force max component initial, final = 0.957489 3.19654e-11 Final line search alpha, max atom move = 1 3.19654e-11 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.095 | 36.095 | 36.095 | 0.0 | 90.15 Neigh | 1.3934 | 1.3934 | 1.3934 | 0.0 | 3.48 Comm | 0.83469 | 0.83469 | 0.83469 | 0.0 | 2.08 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.0025718 | 0.0025718 | 0.0025718 | 0.0 | 0.01 Other | | 1.714 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 164 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 : 1778862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778862 -348.12892 -348.12892 -134.10149 44.93822 110.00735 -557.25005 -348.12892 0 1778900 -348.13076 -348.13076 -22.109631 10.33627 -32.583027 -44.082137 -348.13076 0 1779000 -348.13094 -348.13094 -19.850104 -27.335714 -27.367886 -4.8467129 -348.13094 0 1779100 -348.13097 -348.13097 -1.037523 -1.6827623 -1.3444754 -0.085331217 -348.13097 0 1779200 -348.13097 -348.13097 0.61463677 -0.19655669 0.83065546 1.2098115 -348.13097 0 1779300 -348.13097 -348.13097 0.089412962 0.30072836 0.23254761 -0.26503709 -348.13097 0 1779400 -348.13097 -348.13097 0.01964073 0.039788805 0.0042742909 0.014859095 -348.13097 0 1779500 -348.13097 -348.13097 -0.0088899357 0.01096092 0.024275043 -0.06190577 -348.13097 0 1779600 -348.13097 -348.13097 0.00043213239 -0.0020200478 -0.0025861645 0.0059026095 -348.13097 0 1779700 -348.13097 -348.13097 0.0027996122 0.0030232413 0.0030989781 0.002276617 -348.13097 0 1779800 -348.13097 -348.13097 1.2064359e-05 0.00076441664 0.00088955368 -0.0016177772 -348.13097 0 1779900 -348.13097 -348.13097 -0.0012323552 -0.0010047635 -0.0010088767 -0.0016834255 -348.13097 0 1780000 -348.13097 -348.13097 -6.4274979e-07 -9.9036353e-07 5.060565e-06 -5.9984508e-06 -348.13097 0 1780083 -348.13097 -348.13097 -5.5128573e-09 6.7167553e-09 -1.3113635e-08 -1.0141693e-08 -348.13097 0 Loop time of 40.9058 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 = -348.128917487 -348.130968935 -348.130968935 Force two-norm initial, final = 0.72584 4.51895e-11 Force max component initial, final = 0.682104 1.60487e-11 Final line search alpha, max atom move = 1 1.60487e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.304 | 37.304 | 37.304 | 0.0 | 91.20 Neigh | 1.3083 | 1.3083 | 1.3083 | 0.0 | 3.20 Comm | 0.60848 | 0.60848 | 0.60848 | 0.0 | 1.49 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.0026567 | 0.0026567 | 0.0026567 | 0.0 | 0.01 Other | | 1.681 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 143 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 : 1780083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780083 -348.17391 -348.17391 -70.030407 -71.93132 151.121 -289.2809 -348.17391 0 1780100 -348.17439 -348.17439 -5.1172919 -3.1227399 -78.851372 66.622236 -348.17439 0 1780200 -348.17451 -348.17451 -0.58389173 -1.0442464 -1.8816813 1.1742526 -348.17451 0 1780300 -348.17451 -348.17451 0.25986117 -1.2187364 2.4889502 -0.49063032 -348.17451 0 1780400 -348.17451 -348.17451 0.041738566 0.062678262 0.048772789 0.013764646 -348.17451 0 1780500 -348.17451 -348.17451 -0.0050502025 -0.027353915 0.0099618585 0.0022414486 -348.17451 0 1780600 -348.17451 -348.17451 -0.006010854 -0.0097445522 -0.012028769 0.0037407594 -348.17451 0 1780700 -348.17451 -348.17451 0.0090533743 0.010684335 0.0097325209 0.006743267 -348.17451 0 1780800 -348.17451 -348.17451 6.7619993e-06 9.6922301e-06 -1.854191e-05 2.9135678e-05 -348.17451 0 1780900 -348.17451 -348.17451 1.0926641e-05 1.6331821e-05 1.1155065e-05 5.2930382e-06 -348.17451 0 1780920 -348.17451 -348.17451 1.6037398e-06 1.1249205e-06 1.1509537e-06 2.5353451e-06 -348.17451 0 Loop time of 27.3201 on 1 procs for 837 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.173909977 -348.174508982 -348.174508982 Force two-norm initial, final = 0.42326 3.73873e-09 Force max component initial, final = 0.354042 3.10312e-09 Final line search alpha, max atom move = 1 3.10312e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.994 | 24.994 | 24.994 | 0.0 | 91.48 Neigh | 0.80934 | 0.80934 | 0.80934 | 0.0 | 2.96 Comm | 0.34809 | 0.34809 | 0.34809 | 0.0 | 1.27 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 1.167 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780920 -348.17635 -348.17635 -5.0198481 -192.38642 188.54592 -11.219047 -348.17635 0 1781000 -348.17642 -348.17642 1.3835354 -0.43665556 -0.29989049 4.8871522 -348.17642 0 1781100 -348.17642 -348.17642 0.60730565 0.216069 -0.13680426 1.7426522 -348.17642 0 1781200 -348.17642 -348.17642 -0.016787718 -0.29502959 -0.0070065088 0.25167294 -348.17642 0 1781300 -348.17642 -348.17642 0.0076795759 -0.0013405844 0.061277442 -0.03689813 -348.17642 0 1781400 -348.17642 -348.17642 0.014882918 -0.0042227229 -0.010013023 0.0588845 -348.17642 0 1781496 -348.17642 -348.17642 -0.01101587 -0.032106307 -0.034928464 0.033987161 -348.17642 0 Loop time of 18.7208 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.176349014 -348.176422014 -348.176422014 Force two-norm initial, final = 0.331199 7.57558e-05 Force max component initial, final = 0.235438 4.27385e-05 Final line search alpha, max atom move = 1 4.27385e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.542 | 17.542 | 17.542 | 0.0 | 93.70 Neigh | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.75 Comm | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.33 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.12 Other | | 0.7667 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1781496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781496 -348.13937 -348.13937 60.524641 -295.36477 217.45076 259.48793 -348.13937 0 1781500 -348.1397 -348.1397 58.425794 102.71334 -128.98192 201.54597 -348.1397 0 1781600 -348.13989 -348.13989 -0.96852571 -0.73063273 -4.1754565 2.0005121 -348.13989 0 1781700 -348.13989 -348.13989 -0.34769048 -1.6103369 1.11385 -0.54658454 -348.13989 0 1781800 -348.13989 -348.13989 -0.034346589 -9.9137364e-05 -0.051724575 -0.051216054 -348.13989 0 1781900 -348.13989 -348.13989 0.008332807 0.11667794 0.021485625 -0.11316515 -348.13989 0 1782000 -348.13989 -348.13989 -0.0019588884 -0.0029205248 0.023917725 -0.026873865 -348.13989 0 1782100 -348.13989 -348.13989 0.040732588 0.025441838 0.01882119 0.077934734 -348.13989 0 1782148 -348.13989 -348.13989 0.00032210482 0.0070816116 0.0012048622 -0.0073201594 -348.13989 0 Loop time of 21.4761 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139372529 -348.13988787 -348.13988787 Force two-norm initial, final = 0.558111 1.26476e-05 Force max component initial, final = 0.361459 8.95769e-06 Final line search alpha, max atom move = 1 8.95769e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.817 | 19.817 | 19.817 | 0.0 | 92.27 Neigh | 0.44965 | 0.44965 | 0.44965 | 0.0 | 2.09 Comm | 0.1786 | 0.1786 | 0.1786 | 0.0 | 0.83 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.08 Other | | 1.013 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782148 -348.07123 -348.07123 108.98025 -376.62472 234.2704 469.29507 -348.07123 0 1782200 -348.07267 -348.07267 0.84017426 3.1055761 6.4185736 -7.003627 -348.07267 0 1782300 -348.07272 -348.07272 0.49694073 -2.3550903 2.9543468 0.89156569 -348.07272 0 1782400 -348.07272 -348.07272 0.18823855 -0.20272072 -0.67130007 1.4387364 -348.07272 0 1782500 -348.07272 -348.07272 0.17642629 0.14943284 -0.30709429 0.68694032 -348.07272 0 1782600 -348.07272 -348.07272 0.052743211 0.077433156 0.053537586 0.02725889 -348.07272 0 1782700 -348.07272 -348.07272 -0.028627397 -0.02354479 -0.027039672 -0.035297728 -348.07272 0 1782800 -348.07272 -348.07272 0.0098810849 0.00066621629 0.012037771 0.016939267 -348.07272 0 1782896 -348.07272 -348.07272 -3.8642996e-06 -5.5234755e-06 -5.6501071e-06 -4.1931618e-07 -348.07272 0 Loop time of 24.6689 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.071227609 -348.07271947 -348.07271947 Force two-norm initial, final = 0.808619 2.29374e-08 Force max component initial, final = 0.574347 6.9144e-09 Final line search alpha, max atom move = 1 6.9144e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.359 | 22.359 | 22.359 | 0.0 | 90.64 Neigh | 0.62753 | 0.62753 | 0.62753 | 0.0 | 2.54 Comm | 0.46053 | 0.46053 | 0.46053 | 0.0 | 1.87 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.042402 | 0.042402 | 0.042402 | 0.0 | 0.17 Other | | 1.179 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1782896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782896 -347.98273 -347.98273 146.94659 -418.96412 236.41172 623.39218 -347.98273 0 1782900 -347.9843 -347.9843 102.09695 227.7402 -247.94118 326.49184 -347.9843 0 1783000 -347.98518 -347.98518 -4.6216729 -0.84937116 -6.0408719 -6.9747755 -347.98518 0 1783100 -347.98519 -347.98519 0.036130702 1.5691844 -0.62787812 -0.83291415 -347.98519 0 1783200 -347.98519 -347.98519 0.034565814 0.12039334 -0.10604982 0.089353924 -347.98519 0 1783300 -347.98519 -347.98519 0.010463995 0.0092706787 0.008873625 0.013247682 -347.98519 0 1783400 -347.98519 -347.98519 0.002673258 0.0041123971 0.0050415306 -0.0011341537 -347.98519 0 1783500 -347.98519 -347.98519 -0.00042670475 0.00033893204 0.00048975167 -0.002108798 -347.98519 0 1783600 -347.98519 -347.98519 8.4576809e-05 0.007772136 -0.0051474311 -0.0023709744 -347.98519 0 1783700 -347.98519 -347.98519 3.4270792e-09 -1.6061916e-08 -2.2638396e-09 2.8606993e-08 -347.98519 0 1783712 -347.98519 -347.98519 -7.0786877e-07 -1.0351078e-06 -6.6154661e-08 -1.0223438e-06 -347.98519 0 Loop time of 26.7599 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.982727565 -347.985187303 -347.985187303 Force two-norm initial, final = 0.989378 1.78648e-09 Force max component initial, final = 0.763027 1.26755e-09 Final line search alpha, max atom move = 1 1.26755e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.831 | 24.831 | 24.831 | 0.0 | 92.79 Neigh | 0.45627 | 0.45627 | 0.45627 | 0.0 | 1.71 Comm | 0.35605 | 0.35605 | 0.35605 | 0.0 | 1.33 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.08 Other | | 1.094 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52101 ave 52101 max 52101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52101 Ave neighs/atom = 449.147 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783712 -348.06189 -348.06189 -127.49447 0.80426464 146.32457 -529.61224 -348.06189 0 1783800 -348.06369 -348.06369 -0.92828584 -4.2088467 7.5024881 -6.0784989 -348.06369 0 1783900 -348.06369 -348.06369 -0.99806003 1.2962022 -0.95328816 -3.3370942 -348.06369 0 1784000 -348.06369 -348.06369 -0.8618246 -0.44623218 -0.65351827 -1.4857234 -348.06369 0 1784100 -348.06369 -348.06369 -0.1507259 -0.2180201 -0.064730432 -0.16942718 -348.06369 0 1784200 -348.06369 -348.06369 0.078602582 0.088498575 0.12584898 0.021460193 -348.06369 0 1784300 -348.06369 -348.06369 -0.023139092 0.081828706 0.0026253205 -0.1538713 -348.06369 0 1784400 -348.06369 -348.06369 -0.0020119794 -0.0070361848 -0.013355236 0.014355483 -348.06369 0 1784500 -348.06369 -348.06369 -3.9001608e-05 -0.00021272491 0.00015017502 -5.4454931e-05 -348.06369 0 1784600 -348.06369 -348.06369 -1.4296995e-08 -8.2525372e-09 -1.0644058e-08 -2.399439e-08 -348.06369 0 1784700 -348.06369 -348.06369 5.175545e-09 9.0653204e-09 4.1388911e-09 2.3224236e-09 -348.06369 0 1784703 -348.06369 -348.06369 2.9195739e-08 -1.0437566e-09 5.1292973e-08 3.7338001e-08 -348.06369 0 Loop time of 32.2331 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.061886284 -348.063693384 -348.063693384 Force two-norm initial, final = 0.698771 7.91648e-11 Force max component initial, final = 0.648342 6.27762e-11 Final line search alpha, max atom move = 1 6.27762e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.009 | 30.009 | 30.009 | 0.0 | 93.10 Neigh | 0.41073 | 0.41073 | 0.41073 | 0.0 | 1.27 Comm | 0.42667 | 0.42667 | 0.42667 | 0.0 | 1.32 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.06 Other | | 1.368 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1784703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784703 -347.97283 -347.97283 148.33087 -445.52915 264.8435 625.67827 -347.97283 0 1784800 -347.9753 -347.9753 -0.91831691 -1.4108889 1.8856123 -3.2296741 -347.9753 0 1784900 -347.97532 -347.97532 0.06348406 -0.68668187 -0.13155821 1.0086923 -347.97532 0 1785000 -347.97532 -347.97532 0.36002407 0.62811481 0.41077661 0.041180804 -347.97532 0 1785100 -347.97532 -347.97532 0.0050880437 0.02870765 0.02009734 -0.033540859 -347.97532 0 1785200 -347.97532 -347.97532 -0.0078937793 0.056076038 -0.049375002 -0.030382374 -347.97532 0 1785300 -347.97532 -347.97532 -0.0032076948 -0.0036215727 -0.0090233593 0.0030218477 -347.97532 0 1785400 -347.97532 -347.97532 -0.00031906352 0.0010187497 -0.00024765807 -0.0017282822 -347.97532 0 1785500 -347.97532 -347.97532 -2.2291755e-07 -6.6064853e-06 5.8976116e-06 4.0121032e-08 -347.97532 0 1785600 -347.97532 -347.97532 6.0896287e-09 1.3404021e-09 1.2618749e-08 4.3097353e-09 -347.97532 0 1785631 -347.97532 -347.97532 -1.3812537e-08 -4.0740749e-08 -1.5622453e-08 1.4925591e-08 -347.97532 0 Loop time of 30.7459 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.97283179 -347.975317023 -347.975317023 Force two-norm initial, final = 1.01958 5.80781e-11 Force max component initial, final = 0.765836 4.98902e-11 Final line search alpha, max atom move = 1 4.98902e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 91.52 Neigh | 0.93123 | 0.93123 | 0.93123 | 0.0 | 3.03 Comm | 0.447 | 0.447 | 0.447 | 0.0 | 1.45 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.042841 | 0.042841 | 0.042841 | 0.0 | 0.14 Other | | 1.185 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1785631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785631 -347.88171 -347.88171 156.00651 -425.28356 240.58812 652.71499 -347.88171 0 1785700 -347.88429 -347.88429 1.9337565 2.2177542 2.4273698 1.1561455 -347.88429 0 1785800 -347.88432 -347.88432 0.080086941 0.45014911 2.4392953 -2.6491836 -347.88432 0 1785900 -347.88432 -347.88432 1.353731 2.6750029 0.27876496 1.1074251 -347.88432 0 1786000 -347.88432 -347.88432 0.014465908 0.015459784 -0.068773695 0.096711634 -347.88432 0 1786100 -347.88432 -347.88432 -0.036226865 0.047658385 0.039008259 -0.19534724 -347.88432 0 1786200 -347.88432 -347.88432 -0.026939331 -0.078769487 -0.058808956 0.056760449 -347.88432 0 1786300 -347.88432 -347.88432 0.00017890012 0.00011352022 0.00017346584 0.00024971429 -347.88432 0 1786400 -347.88432 -347.88432 3.7046082e-08 -7.0947699e-07 1.1130594e-07 7.0930929e-07 -347.88432 0 1786495 -347.88432 -347.88432 4.2028812e-09 -6.8953477e-09 7.877642e-09 1.1626349e-08 -347.88432 0 Loop time of 28.5789 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.881711117 -347.884320608 -347.884320608 Force two-norm initial, final = 1.02477 2.00238e-11 Force max component initial, final = 0.799055 1.42314e-11 Final line search alpha, max atom move = 1 1.42314e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.064 | 26.064 | 26.064 | 0.0 | 91.20 Neigh | 0.67124 | 0.67124 | 0.67124 | 0.0 | 2.35 Comm | 0.29942 | 0.29942 | 0.29942 | 0.0 | 1.05 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.022307 | 0.022307 | 0.022307 | 0.0 | 0.08 Other | | 1.522 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1786495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786495 -347.79665 -347.79665 146.91119 -381.90923 207.187 615.45581 -347.79665 0 1786500 -347.79818 -347.79818 -93.288986 -18.717942 -184.74235 -76.406661 -347.79818 0 1786600 -347.79892 -347.79892 -0.58957863 1.2106725 -1.9949742 -0.98443411 -347.79892 0 1786700 -347.79893 -347.79893 0.88639711 0.69184514 0.67052258 1.2968236 -347.79893 0 1786800 -347.79893 -347.79893 0.34232777 -0.055181064 0.50976872 0.57239565 -347.79893 0 1786900 -347.79893 -347.79893 -1.1809556 -0.98680712 -1.1067031 -1.4493568 -347.79893 0 1787000 -347.79893 -347.79893 0.022930439 0.33686954 -0.17716606 -0.090912171 -347.79893 0 1787100 -347.79893 -347.79893 0.0077578884 0.020031494 0.0013501285 0.0018920424 -347.79893 0 1787200 -347.79893 -347.79893 0.00014185831 6.0381359e-05 0.0010900221 -0.00072482855 -347.79893 0 1787300 -347.79893 -347.79893 0.0022001385 0.0065280468 -0.0073645527 0.0074369212 -347.79893 0 1787365 -347.79893 -347.79893 -0.0012412367 -0.0017334185 -0.00064760393 -0.0013426877 -347.79893 0 Loop time of 28.6866 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.79665452 -347.798933341 -347.798933341 Force two-norm initial, final = 0.947806 3.29509e-06 Force max component initial, final = 0.753569 2.12326e-06 Final line search alpha, max atom move = 1 2.12326e-06 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.192 | 26.192 | 26.192 | 0.0 | 91.30 Neigh | 0.76356 | 0.76356 | 0.76356 | 0.0 | 2.66 Comm | 0.5491 | 0.5491 | 0.5491 | 0.0 | 1.91 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 1.18 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1787365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787365 -347.72382 -347.72382 128.44152 -316.61281 167.53924 534.39812 -347.72382 0 1787400 -347.72537 -347.72537 -32.183446 -29.68997 -52.764062 -14.096305 -347.72537 0 1787500 -347.7255 -347.7255 0.30003829 3.342637 1.2116581 -3.6541802 -347.7255 0 1787600 -347.7255 -347.7255 0.61520692 1.4022204 0.59133889 -0.14793854 -347.7255 0 1787700 -347.7255 -347.7255 -0.059092671 -0.22588998 -0.40077355 0.44938551 -347.7255 0 1787800 -347.7255 -347.7255 3.7850995e-05 -0.0030863674 0.0015690088 0.0016309117 -347.7255 0 1787900 -347.7255 -347.7255 0.017296027 -0.00028279581 0.022762421 0.029408457 -347.7255 0 1788000 -347.7255 -347.7255 0.0083443408 0.003666797 0.010450513 0.010915712 -347.7255 0 1788100 -347.7255 -347.7255 0.0052799413 0.0052858949 0.004845758 0.0057081711 -347.7255 0 1788123 -347.7255 -347.7255 -0.0020590746 -0.0013481969 -0.00083373329 -0.0039952936 -347.7255 0 Loop time of 25.0778 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 = -347.723818254 -347.725502448 -347.725502448 Force two-norm initial, final = 0.809819 9.32414e-06 Force max component initial, final = 0.654429 4.89228e-06 Final line search alpha, max atom move = 1 4.89228e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 89.93 Neigh | 0.72885 | 0.72885 | 0.72885 | 0.0 | 2.91 Comm | 0.47469 | 0.47469 | 0.47469 | 0.0 | 1.89 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.09 Other | | 1.299 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1788123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788123 -347.66755 -347.66755 99.699434 -239.75533 124.83292 414.02071 -347.66755 0 1788200 -347.66854 -347.66854 -1.9501612 1.0931025 1.0353722 -7.9789582 -347.66854 0 1788300 -347.66856 -347.66856 -1.3169765 -2.4189627 -0.9580238 -0.57394309 -347.66856 0 1788400 -347.66856 -347.66856 0.97872468 0.51416663 1.4444921 0.9775153 -347.66856 0 1788500 -347.66856 -347.66856 -0.076728103 -0.022841268 -0.11783274 -0.089510296 -347.66856 0 1788600 -347.66856 -347.66856 -0.24173309 -0.089698772 -0.26062407 -0.37487643 -347.66856 0 1788700 -347.66856 -347.66856 -0.020634227 0.035447972 0.043722483 -0.14107314 -347.66856 0 1788800 -347.66856 -347.66856 -0.0018257157 -0.0021250922 -0.0024290527 -0.00092300227 -347.66856 0 1788853 -347.66856 -347.66856 1.4811391e-05 4.6442252e-07 0.0001124917 -6.8521949e-05 -347.66856 0 Loop time of 24.3217 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.667545933 -347.668558419 -347.668558419 Force two-norm initial, final = 0.62276 8.85606e-07 Force max component initial, final = 0.507087 1.47754e-07 Final line search alpha, max atom move = 1 1.47754e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22 | 22 | 22 | 0.0 | 90.45 Neigh | 0.71846 | 0.71846 | 0.71846 | 0.0 | 2.95 Comm | 0.44089 | 0.44089 | 0.44089 | 0.0 | 1.81 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.062814 | 0.062814 | 0.062814 | 0.0 | 0.26 Other | | 1.099 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1788853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788853 -347.63069 -347.63069 65.490164 -155.00343 79.167374 272.30655 -347.63069 0 1788900 -347.63112 -347.63112 -1.2533369 2.9174586 -5.9379935 -0.73947584 -347.63112 0 1789000 -347.63113 -347.63113 1.0346122 1.7921135 0.92945179 0.38227138 -347.63113 0 1789100 -347.63114 -347.63114 0.05444976 -0.23913981 0.10580014 0.29668895 -347.63114 0 1789200 -347.63114 -347.63114 -0.46214487 -0.45172426 -0.1856635 -0.74904683 -347.63114 0 1789300 -347.63114 -347.63114 -0.064527978 0.098527122 -0.10671158 -0.18539947 -347.63114 0 1789400 -347.63114 -347.63114 0.010485191 0.011321301 0.010253624 0.0098806471 -347.63114 0 1789500 -347.63114 -347.63114 -0.027502494 -0.021522327 -0.030111721 -0.030873435 -347.63114 0 1789600 -347.63114 -347.63114 0.0012406958 -0.0012528789 0.006692767 -0.0017178008 -347.63114 0 1789700 -347.63114 -347.63114 -0.00044169637 -0.00094691088 -0.00024945753 -0.0001287207 -347.63114 0 1789768 -347.63114 -347.63114 -2.4798099e-05 0.00014289696 -4.5089689e-05 -0.00017220157 -347.63114 0 Loop time of 29.8446 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.630691334 -347.631135415 -347.631135415 Force two-norm initial, final = 0.407308 2.85405e-07 Force max component initial, final = 0.333556 2.10923e-07 Final line search alpha, max atom move = 1 2.10923e-07 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.819 | 27.819 | 27.819 | 0.0 | 93.21 Neigh | 0.41557 | 0.41557 | 0.41557 | 0.0 | 1.39 Comm | 0.40643 | 0.40643 | 0.40643 | 0.0 | 1.36 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 1.201 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52017 ave 52017 max 52017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52017 Ave neighs/atom = 448.422 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 : 1789768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789768 -347.61493 -347.61493 29.190017 -65.598041 35.232929 117.93516 -347.61493 0 1789800 -347.61502 -347.61502 -3.7945748 -11.659707 -2.2686079 2.5445907 -347.61502 0 1789900 -347.61502 -347.61502 -0.66346409 0.042369758 -0.56276284 -1.4699992 -347.61502 0 1790000 -347.61503 -347.61503 0.76123563 -0.097030828 1.5204356 0.86030215 -347.61503 0 1790100 -347.61503 -347.61503 -0.23534887 -0.44771779 0.26704503 -0.52537386 -347.61503 0 1790200 -347.61503 -347.61503 -0.23482819 -0.098315659 -0.10454877 -0.50162014 -347.61503 0 1790300 -347.61503 -347.61503 0.16037913 0.1854207 -0.01890524 0.31462194 -347.61503 0 1790400 -347.61503 -347.61503 -0.006505386 -0.0021956159 0.060435513 -0.077756055 -347.61503 0 1790421 -347.61503 -347.61503 -0.017883389 -0.013098431 -0.023329059 -0.017222678 -347.61503 0 Loop time of 21.1928 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.614933526 -347.61502572 -347.61502572 Force two-norm initial, final = 0.176328 4.6111e-05 Force max component initial, final = 0.144471 2.85786e-05 Final line search alpha, max atom move = 1 2.85786e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.834 | 19.834 | 19.834 | 0.0 | 93.59 Neigh | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.67 Comm | 0.3823 | 0.3823 | 0.3823 | 0.0 | 1.80 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.01 Other | | 0.8324 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1790421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790421 -347.62095 -347.62095 -10.762164 24.202699 -13.194126 -43.295065 -347.62095 0 1790500 -347.62097 -347.62097 0.78776933 0.96860852 2.4490701 -1.0543707 -347.62097 0 1790600 -347.62097 -347.62097 2.3552471 2.9145506 2.6382312 1.5129596 -347.62097 0 1790700 -347.62098 -347.62098 0.23582247 -0.63260433 -0.30472462 1.6447964 -347.62098 0 1790800 -347.62098 -347.62098 0.16354931 0.41575206 0.26640988 -0.191514 -347.62098 0 1790900 -347.62098 -347.62098 0.0053311142 0.015351393 0.00075071468 -0.00010876511 -347.62098 0 1791000 -347.62098 -347.62098 0.0034748359 -0.0098978347 0.0098729934 0.010449349 -347.62098 0 1791100 -347.62098 -347.62098 -0.010325075 -0.011337634 -0.010277897 -0.0093596947 -347.62098 0 1791125 -347.62098 -347.62098 3.9152539e-05 -0.0049995585 0.0066693726 -0.0015523565 -347.62098 0 Loop time of 22.8908 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.620952685 -347.620975329 -347.620975329 Force two-norm initial, final = 0.0664115 1.1302e-05 Force max component initial, final = 0.0530385 8.17025e-06 Final line search alpha, max atom move = 1 8.17025e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.336 | 21.336 | 21.336 | 0.0 | 93.21 Neigh | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.45 Comm | 0.26045 | 0.26045 | 0.26045 | 0.0 | 1.14 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 1.189 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1791125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791125 -347.64848 -347.64848 -47.693997 111.89223 -57.676913 -197.2973 -347.64848 0 1791200 -347.64872 -347.64872 9.6122843 19.209779 -0.4571971 10.084271 -347.64872 0 1791300 -347.64872 -347.64872 -0.17420468 -0.25092961 -0.25639523 -0.015289197 -347.64872 0 1791400 -347.64872 -347.64872 -0.15890175 -0.18574539 -0.15915763 -0.13180224 -347.64872 0 1791500 -347.64872 -347.64872 -0.097190247 -0.30178036 -0.031689178 0.041898796 -347.64872 0 1791600 -347.64872 -347.64872 0.099444077 -0.020593106 0.15763715 0.16128819 -347.64872 0 1791700 -347.64872 -347.64872 0.039297472 -0.042236994 0.061116928 0.099012481 -347.64872 0 1791800 -347.64872 -347.64872 0.00023355729 0.00051099938 0.00032903904 -0.00013936653 -347.64872 0 1791900 -347.64872 -347.64872 1.5109507e-07 9.7515628e-07 1.172518e-07 -6.3912285e-07 -347.64872 0 1791968 -347.64872 -347.64872 5.9084812e-08 -3.3333388e-08 2.2732241e-07 -1.6734584e-08 -347.64872 0 Loop time of 27.5384 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.648478338 -347.648720413 -347.648720413 Force two-norm initial, final = 0.29512 2.83025e-10 Force max component initial, final = 0.241695 2.78471e-10 Final line search alpha, max atom move = 1 2.78471e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.815 | 25.815 | 25.815 | 0.0 | 93.74 Neigh | 0.29701 | 0.29701 | 0.29701 | 0.0 | 1.08 Comm | 0.49043 | 0.49043 | 0.49043 | 0.0 | 1.78 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.9334 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1791968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791968 -347.69626 -347.69626 -83.581588 195.38786 -101.23863 -344.894 -347.69626 0 1792000 -347.69693 -347.69693 -35.378788 37.565777 -65.016125 -78.686016 -347.69693 0 1792100 -347.69698 -347.69698 -1.7088217 -3.3179818 -5.1832818 3.3747984 -347.69698 0 1792200 -347.69698 -347.69698 -0.51458428 -1.347324 -1.325046 1.1286172 -347.69698 0 1792300 -347.69698 -347.69698 -0.0024825935 -1.3490637 0.71407378 0.62754213 -347.69698 0 1792400 -347.69698 -347.69698 0.05557326 0.15160754 0.2281382 -0.21302596 -347.69698 0 1792500 -347.69698 -347.69698 -0.08481936 -0.065941882 -0.069298799 -0.1192174 -347.69698 0 1792600 -347.69698 -347.69698 -0.0080846716 -0.003759666 0.0036189823 -0.024113331 -347.69698 0 1792700 -347.69698 -347.69698 0.00011676474 0.00027575741 0.0002993052 -0.00022476837 -347.69698 0 1792800 -347.69698 -347.69698 3.6219968e-07 3.4852928e-07 4.7316545e-07 2.6490432e-07 -347.69698 0 1792900 -347.69698 -347.69698 -4.5631488e-09 6.3762079e-09 -1.4834122e-08 -5.2315323e-09 -347.69698 0 1792968 -347.69698 -347.69698 -8.431409e-10 5.1456728e-10 -2.1983609e-09 -8.4562909e-10 -347.69698 0 Loop time of 32.5053 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.696261964 -347.696978764 -347.696978764 Force two-norm initial, final = 0.515146 3.99567e-12 Force max component initial, final = 0.422483 2.69285e-12 Final line search alpha, max atom move = 1 2.69285e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.278 | 30.278 | 30.278 | 0.0 | 93.15 Neigh | 0.42943 | 0.42943 | 0.42943 | 0.0 | 1.32 Comm | 0.58489 | 0.58489 | 0.58489 | 0.0 | 1.80 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.018487 | 0.018487 | 0.018487 | 0.0 | 0.06 Other | | 1.194 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 1792968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792968 -347.76198 -347.76198 -110.85047 272.81666 -141.0534 -464.31468 -347.76198 0 1793000 -347.76321 -347.76321 -12.470705 -13.957684 2.8365099 -26.290941 -347.76321 0 1793100 -347.76331 -347.76331 -5.7258846 -14.125326 -12.201056 9.1487282 -347.76331 0 1793200 -347.76331 -347.76331 -2.7631411 -2.9723786 -2.8553402 -2.4617043 -347.76331 0 1793300 -347.76331 -347.76331 -0.22333876 -0.65673956 -0.64599176 0.63271502 -347.76331 0 1793400 -347.76331 -347.76331 0.31409519 0.31767315 0.1214546 0.50315783 -347.76331 0 1793500 -347.76331 -347.76331 -0.11334514 -0.21837201 0.043167982 -0.16483138 -347.76331 0 1793600 -347.76331 -347.76331 0.021644574 -0.03002707 -0.032075526 0.12703632 -347.76331 0 1793700 -347.76331 -347.76331 0.11735149 0.12535147 0.1234308 0.10327219 -347.76331 0 1793800 -347.76331 -347.76331 0.0056073408 0.0065573484 0.0085661178 0.0016985561 -347.76331 0 1793900 -347.76331 -347.76331 0.010290506 0.015578608 0.015647279 -0.00035436836 -347.76331 0 1794000 -347.76331 -347.76331 0.00049188368 0.00096326453 0.00040826025 0.00010412628 -347.76331 0 1794100 -347.76331 -347.76331 1.2945168e-08 -1.4529356e-06 2.3749362e-07 1.2542774e-06 -347.76331 0 1794200 -347.76331 -347.76331 -6.6184205e-09 1.3671878e-08 5.0298397e-08 -8.3825537e-08 -347.76331 0 1794230 -347.76331 -347.76331 7.8917802e-10 2.3615776e-09 -3.9972034e-10 4.0567681e-10 -347.76331 0 Loop time of 41.6776 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.761981617 -347.763308916 -347.763308916 Force two-norm initial, final = 0.700899 4.13274e-12 Force max component initial, final = 0.568719 2.89175e-12 Final line search alpha, max atom move = 1 2.89175e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.079 | 38.079 | 38.079 | 0.0 | 91.37 Neigh | 1.0586 | 1.0586 | 1.0586 | 0.0 | 2.54 Comm | 0.65806 | 0.65806 | 0.65806 | 0.0 | 1.58 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 0.01 Other | | 1.879 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 Neighbor list builds = 93 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 : 1794230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794230 -347.84197 -347.84197 -133.84042 338.25127 -179.43389 -560.33864 -347.84197 0 1794300 -347.84389 -347.84389 -4.6113126 -8.0899195 4.1952582 -9.9392765 -347.84389 0 1794400 -347.84393 -347.84393 -1.3915434 -0.84672013 0.87735126 -4.2052614 -347.84393 0 1794500 -347.84393 -347.84393 -0.071428621 1.2008213 -1.6834973 0.26839012 -347.84393 0 1794600 -347.84393 -347.84393 -0.73146745 1.0505035 -1.3915955 -1.8533104 -347.84393 0 1794700 -347.84393 -347.84393 -0.029371694 -0.049711045 -0.035116235 -0.0032878015 -347.84393 0 1794800 -347.84393 -347.84393 -0.019133483 -0.020803449 -0.022588308 -0.014008693 -347.84393 0 1794824 -347.84393 -347.84393 0.023440726 0.017484269 0.018723784 0.034114123 -347.84393 0 Loop time of 19.7325 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.841974436 -347.843932695 -347.843932695 Force two-norm initial, final = 0.853908 5.26075e-05 Force max component initial, final = 0.686245 4.17833e-05 Final line search alpha, max atom move = 1 4.17833e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.122 | 18.122 | 18.122 | 0.0 | 91.84 Neigh | 0.64832 | 0.64832 | 0.64832 | 0.0 | 3.29 Comm | 0.24718 | 0.24718 | 0.24718 | 0.0 | 1.25 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.21 Other | | 0.6731 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1794824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794824 -347.93094 -347.93094 -146.34485 387.27952 -213.57332 -612.74074 -347.93094 0 1794900 -347.9333 -347.9333 -1.5871133 2.5589841 -0.41175988 -6.9085641 -347.9333 0 1795000 -347.93335 -347.93335 -0.65592119 -2.5702537 0.91913462 -0.31664451 -347.93335 0 1795100 -347.93335 -347.93335 -0.01194468 -2.8214834 0.7200684 2.0655809 -347.93335 0 1795200 -347.93335 -347.93335 0.010739418 -0.0077049705 0.042513966 -0.0025907408 -347.93335 0 1795300 -347.93335 -347.93335 0.10547439 0.12916248 0.11567789 0.0715828 -347.93335 0 1795385 -347.93335 -347.93335 -0.00025743669 0.03938438 -0.01000517 -0.03015152 -347.93335 0 Loop time of 19.1507 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 = -347.930943654 -347.933353494 -347.933353494 Force two-norm initial, final = 0.950231 6.24727e-05 Force max component initial, final = 0.750304 4.82058e-05 Final line search alpha, max atom move = 1 4.82058e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.989 | 16.989 | 16.989 | 0.0 | 88.71 Neigh | 0.99538 | 0.99538 | 0.99538 | 0.0 | 5.20 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 1.11 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.01 Other | | 0.9523 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52165 ave 52165 max 52165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52165 Ave neighs/atom = 449.698 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795385 -348.02169 -348.02169 -147.09494 417.06731 -241.0082 -617.34394 -348.02169 0 1795400 -348.0238 -348.0238 -87.235212 -14.802556 -304.9864 58.083316 -348.0238 0 1795500 -348.0242 -348.0242 3.5968039 3.3713724 6.9035776 0.51546163 -348.0242 0 1795600 -348.0242 -348.0242 0.26517091 -0.21117472 -0.0068123196 1.0134998 -348.0242 0 1795700 -348.0242 -348.0242 0.024363973 0.056846754 0.11342438 -0.097179219 -348.0242 0 1795800 -348.0242 -348.0242 0.15867169 0.1126249 0.22529373 0.13809645 -348.0242 0 1795900 -348.0242 -348.0242 0.26009129 0.1732446 0.3422814 0.26474788 -348.0242 0 1795902 -348.0242 -348.0242 -0.024118018 -0.028375723 -0.019725536 -0.024252795 -348.0242 0 Loop time of 17.7448 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 = -348.021693968 -348.024204471 -348.024204471 Force two-norm initial, final = 0.983393 6.41243e-05 Force max component initial, final = 0.755813 3.47244e-05 Final line search alpha, max atom move = 1 3.47244e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 88.76 Neigh | 1.0342 | 1.0342 | 1.0342 | 0.0 | 5.83 Comm | 0.30756 | 0.30756 | 0.30756 | 0.0 | 1.73 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.01 Other | | 0.6508 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1795902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795902 -348.10513 -348.10513 -133.28337 420.70576 -260.35761 -560.19826 -348.10513 0 1796000 -348.10724 -348.10724 -5.0173997 -4.9837981 -8.2949194 -1.7734816 -348.10724 0 1796100 -348.10727 -348.10727 -2.157826 -1.0133856 -7.0147959 1.5547035 -348.10727 0 1796200 -348.10728 -348.10728 -0.38227231 -1.9952056 -1.2617881 2.1101768 -348.10728 0 1796300 -348.10728 -348.10728 -0.53043309 -0.77918945 0.21790417 -1.030014 -348.10728 0 1796400 -348.10728 -348.10728 0.17125267 0.23257685 0.17928249 0.10189868 -348.10728 0 1796500 -348.10728 -348.10728 0.0074007342 0.0058772938 0.0048523204 0.011472588 -348.10728 0 1796600 -348.10728 -348.10728 -0.00037458902 0.0075828645 -0.0082383969 -0.0004682347 -348.10728 0 1796700 -348.10728 -348.10728 -0.00305279 -0.000491472 -0.0004973393 -0.0081695588 -348.10728 0 1796718 -348.10728 -348.10728 0.0013975175 -0.00021888356 -0.00043690776 0.0048483438 -348.10728 0 Loop time of 27.3555 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.105133084 -348.10727671 -348.10727671 Force two-norm initial, final = 0.936664 6.06434e-06 Force max component initial, final = 0.685736 5.93553e-06 Final line search alpha, max atom move = 1 5.93553e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.792 | 24.792 | 24.792 | 0.0 | 90.63 Neigh | 1.0089 | 1.0089 | 1.0089 | 0.0 | 3.69 Comm | 0.37598 | 0.37598 | 0.37598 | 0.0 | 1.37 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.022213 | 0.022213 | 0.022213 | 0.0 | 0.08 Other | | 1.156 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796718 -348.17073 -348.17073 -102.65456 396.76987 -267.46866 -437.26491 -348.17073 0 1796800 -348.17207 -348.17207 -14.845668 -16.213939 -13.918291 -14.404773 -348.17207 0 1796900 -348.1721 -348.1721 -2.3542866 -1.6865866 0.75839984 -6.1346731 -348.1721 0 1797000 -348.1721 -348.1721 1.240991 0.0016568397 2.1384753 1.5828408 -348.1721 0 1797100 -348.1721 -348.1721 0.15028529 0.11642545 0.33958591 -0.0051554885 -348.1721 0 1797200 -348.1721 -348.1721 0.5615675 0.60192734 0.59191741 0.49085775 -348.1721 0 1797300 -348.1721 -348.1721 -0.0030507576 8.027335e-05 -0.011496128 0.0022635822 -348.1721 0 1797396 -348.1721 -348.1721 0.008381758 0.013788137 0.0055748544 0.0057822832 -348.1721 0 Loop time of 23.2742 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.170727252 -348.172098391 -348.172098391 Force two-norm initial, final = 0.808966 2.03022e-05 Force max component initial, final = 0.535175 1.68684e-05 Final line search alpha, max atom move = 1 1.68684e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 88.54 Neigh | 1.4463 | 1.4463 | 1.4463 | 0.0 | 6.21 Comm | 0.47586 | 0.47586 | 0.47586 | 0.0 | 2.04 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014505 | 0.0014505 | 0.0014505 | 0.0 | 0.01 Other | | 0.7433 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1797396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797396 -348.20763 -348.20763 -57.759104 337.0828 -263.05473 -247.30538 -348.20763 0 1797400 -348.20794 -348.20794 138.10383 85.016628 42.966892 286.32797 -348.20794 0 1797500 -348.20814 -348.20814 2.1787615 9.7910416 2.168662 -5.423419 -348.20814 0 1797600 -348.20814 -348.20814 0.031416112 1.0010989 -0.49386508 -0.4129855 -348.20814 0 1797700 -348.20814 -348.20814 -0.042958289 0.049430288 -0.11836856 -0.059936596 -348.20814 0 1797800 -348.20814 -348.20814 0.013591293 -0.0035415948 0.0026638231 0.041651649 -348.20814 0 1797900 -348.20814 -348.20814 0.010393884 -0.0036950553 0.0018769206 0.032999787 -348.20814 0 1798000 -348.20814 -348.20814 0.0070575876 0.0083326478 0.0080084274 0.0048316875 -348.20814 0 1798085 -348.20814 -348.20814 0.0058890889 -0.00039647234 -0.0010308738 0.019094613 -348.20814 0 Loop time of 22.5741 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.207630425 -348.208144616 -348.208144616 Force two-norm initial, final = 0.611415 2.35123e-05 Force max component initial, final = 0.412515 2.3369e-05 Final line search alpha, max atom move = 1 2.3369e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.916 | 20.916 | 20.916 | 0.0 | 92.66 Neigh | 0.42183 | 0.42183 | 0.42183 | 0.0 | 1.87 Comm | 0.32259 | 0.32259 | 0.32259 | 0.0 | 1.43 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014882 | 0.0014882 | 0.0014882 | 0.0 | 0.01 Other | | 0.9116 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798085 -348.20689 -348.20689 3.9648272 249.7026 -243.06272 5.2545977 -348.20689 0 1798100 -348.20697 -348.20697 -1.1532216 0.83956044 -2.8639367 -1.4352887 -348.20697 0 1798200 -348.20698 -348.20698 -6.8883559 3.5426287 -13.697531 -10.510166 -348.20698 0 1798300 -348.20698 -348.20698 -0.55240296 -0.18558583 -0.86966862 -0.60195444 -348.20698 0 1798400 -348.20698 -348.20698 0.40736131 0.52856271 -0.12135067 0.8148719 -348.20698 0 1798500 -348.20698 -348.20698 0.10201425 0.12795232 0.16842499 0.0096654375 -348.20698 0 1798600 -348.20698 -348.20698 -0.011000676 -0.011347315 -0.00018343256 -0.021471282 -348.20698 0 1798700 -348.20698 -348.20698 -0.0020216977 -0.00053433857 -0.0059169409 0.00038618623 -348.20698 0 1798737 -348.20698 -348.20698 0.0018252346 -0.0049316176 0.011663825 -0.0012565032 -348.20698 0 Loop time of 21.3248 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.206886789 -348.206980118 -348.206980118 Force two-norm initial, final = 0.427396 1.68987e-05 Force max component initial, final = 0.305563 1.42757e-05 Final line search alpha, max atom move = 1 1.42757e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 92.17 Neigh | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.86 Comm | 0.28957 | 0.28957 | 0.28957 | 0.0 | 1.36 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.01 Other | | 1.194 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1798737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798737 -348.16375 -348.16375 70.865297 136.81229 -211.88165 287.66526 -348.16375 0 1798800 -348.16433 -348.16433 -1.9915272 -6.3588056 -5.6070592 5.9912833 -348.16433 0 1798900 -348.16435 -348.16435 -1.327141 0.56861437 -4.9211648 0.37112755 -348.16435 0 1799000 -348.16435 -348.16435 -1.8241616 -0.77988588 -4.1073997 -0.58519916 -348.16435 0 1799100 -348.16435 -348.16435 0.087510147 0.16102766 -0.24440928 0.34591206 -348.16435 0 1799200 -348.16435 -348.16435 0.11378714 0.24586705 0.12015639 -0.024662008 -348.16435 0 1799300 -348.16435 -348.16435 0.0076005487 0.0026849367 0.023035568 -0.0029188582 -348.16435 0 1799400 -348.16435 -348.16435 0.066549573 0.091353447 0.096262487 0.012032783 -348.16435 0 1799500 -348.16435 -348.16435 -0.0033535884 0.0034225792 -0.0084113279 -0.0050720167 -348.16435 0 1799600 -348.16435 -348.16435 0.002741543 0.04490188 -0.023585553 -0.013091698 -348.16435 0 1799616 -348.16435 -348.16435 0.00080290469 -0.0018085909 0.0013645719 0.002852733 -348.16435 0 Loop time of 30.3128 on 1 procs for 879 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 = -348.163752458 -348.164346445 -348.164346445 Force two-norm initial, final = 0.480691 6.87448e-06 Force max component initial, final = 0.352019 3.49071e-06 Final line search alpha, max atom move = 1 3.49071e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.129 | 28.129 | 28.129 | 0.0 | 92.79 Neigh | 0.54612 | 0.54612 | 0.54612 | 0.0 | 1.80 Comm | 0.59242 | 0.59242 | 0.59242 | 0.0 | 1.95 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0019753 | 0.0019753 | 0.0019753 | 0.0 | 0.01 Other | | 1.043 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 64 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 : 1799616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799616 -348.07933 -348.07933 140.72641 14.849258 -172.0563 579.38627 -348.07933 0 1799700 -348.08142 -348.08142 3.160508 4.0296533 2.4301041 3.0217665 -348.08142 0 1799800 -348.08144 -348.08144 -0.28900555 0.25383554 -0.52188947 -0.59896271 -348.08144 0 1799900 -348.08145 -348.08145 -1.5898252 -3.054526 -0.83536085 -0.87958861 -348.08145 0 1800000 -348.08145 -348.08145 0.13541539 0.27196194 0.064173772 0.070110448 -348.08145 0 1800100 -348.08145 -348.08145 -0.046978073 -0.055637181 -0.05989405 -0.025402989 -348.08145 0 1800200 -348.08145 -348.08145 -0.054181921 -0.078047334 -0.092152145 0.007653715 -348.08145 0 1800300 -348.08145 -348.08145 -0.036505416 -0.05469643 -0.055890098 0.0010702792 -348.08145 0 1800400 -348.08145 -348.08145 0.0067425912 -0.0063272078 0.025828876 0.00072610493 -348.08145 0 1800500 -348.08145 -348.08145 -0.00058506095 -0.00015350468 -0.00088319617 -0.000718482 -348.08145 0 1800600 -348.08145 -348.08145 -2.2801091e-08 2.3885266e-06 -1.4629343e-06 -9.9399552e-07 -348.08145 0 1800673 -348.08145 -348.08145 1.0369938e-08 9.8723521e-09 1.2763408e-08 8.4740555e-09 -348.08145 0 Loop time of 36.3784 on 1 procs for 1057 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 = -348.079331772 -348.081445289 -348.081445289 Force two-norm initial, final = 0.769204 2.63645e-11 Force max component initial, final = 0.709052 1.56234e-11 Final line search alpha, max atom move = 1 1.56234e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 91.98 Neigh | 0.44607 | 0.44607 | 0.44607 | 0.0 | 1.23 Comm | 0.76318 | 0.76318 | 0.76318 | 0.0 | 2.10 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.01 Other | | 1.704 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52197 ave 52197 max 52197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52197 Ave neighs/atom = 449.974 Neighbor list builds = 48 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 : 1800673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800673 -347.96043 -347.96043 198.62993 -105.74813 -129.91356 831.55149 -347.96043 0 1800700 -347.96436 -347.96436 -8.5381115 -10.809907 7.1732265 -21.977654 -347.96436 0 1800800 -347.96463 -347.96463 3.3412861 4.6209145 3.6493591 1.7535847 -347.96463 0 1800900 -347.96463 -347.96463 0.0092720711 -0.64923006 -0.025941943 0.70298822 -347.96463 0 1801000 -347.96464 -347.96464 -0.82943408 -0.89613352 0.015553186 -1.6077219 -347.96464 0 1801100 -347.96464 -347.96464 -0.3976945 -0.73062505 0.061228511 -0.52368695 -347.96464 0 1801200 -347.96464 -347.96464 -0.081590353 0.056344408 -0.098131367 -0.2029841 -347.96464 0 1801293 -347.96464 -347.96464 0.06387029 0.035323294 0.015840308 0.14044727 -347.96464 0 Loop time of 21.5939 on 1 procs for 620 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 = -347.960425703 -347.964636037 -347.964636037 Force two-norm initial, final = 1.08057 0.00017918 Force max component initial, final = 1.0178 0.000171877 Final line search alpha, max atom move = 1 0.000171877 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.572 | 19.572 | 19.572 | 0.0 | 90.64 Neigh | 0.52121 | 0.52121 | 0.52121 | 0.0 | 2.41 Comm | 0.43585 | 0.43585 | 0.43585 | 0.0 | 2.02 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.10 Other | | 1.043 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 1801293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801293 -347.81755 -347.81755 243.44556 -207.6001 -89.335266 1027.272 -347.81755 0 1801300 -347.82221 -347.82221 -325.73116 -93.122904 -526.11181 -357.95875 -347.82221 0 1801400 -347.82372 -347.82372 -5.3408861 -36.588498 -9.9764022 30.542242 -347.82372 0 1801500 -347.82372 -347.82372 0.2733162 1.179041 -0.083094361 -0.27599803 -347.82372 0 1801600 -347.82373 -347.82373 0.16628289 0.15473325 0.27911125 0.065004188 -347.82373 0 1801700 -347.82373 -347.82373 0.70301293 0.10890773 1.1428944 0.85723665 -347.82373 0 1801800 -347.82373 -347.82373 0.032835287 0.12847991 -0.67370865 0.64373459 -347.82373 0 1801900 -347.82373 -347.82373 -0.28490223 -0.47385282 -0.2830231 -0.097830774 -347.82373 0 1802000 -347.82373 -347.82373 -0.031615222 -0.035668655 -0.033973535 -0.025203476 -347.82373 0 1802100 -347.82373 -347.82373 0.12618648 0.12977721 0.17994729 0.068834951 -347.82373 0 1802200 -347.82373 -347.82373 0.056480001 0.093280166 0.089599152 -0.013439314 -347.82373 0 1802300 -347.82373 -347.82373 0.052432966 0.087702868 0.092186908 -0.022590879 -347.82373 0 1802400 -347.82373 -347.82373 0.060208444 0.080223567 -0.015569144 0.11597091 -347.82373 0 1802413 -347.82373 -347.82373 0.021585645 0.0202483 0.04368856 0.00082007352 -347.82373 0 Loop time of 38.9132 on 1 procs for 1120 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 = -347.817546141 -347.823725909 -347.823725909 Force two-norm initial, final = 1.33861 7.12391e-05 Force max component initial, final = 1.25763 5.34986e-05 Final line search alpha, max atom move = 1 5.34986e-05 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.977 | 35.977 | 35.977 | 0.0 | 92.46 Neigh | 0.74156 | 0.74156 | 0.74156 | 0.0 | 1.91 Comm | 0.65127 | 0.65127 | 0.65127 | 0.0 | 1.67 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0025523 | 0.0025523 | 0.0025523 | 0.0 | 0.01 Other | | 1.54 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 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 = 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 : 1802413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802413 -347.66222 -347.66222 269.45573 -281.11237 -55.32848 1144.808 -347.66222 0 1802500 -347.6696 -347.6696 -11.754298 4.2133848 -46.234875 6.7585968 -347.6696 0 1802600 -347.66966 -347.66966 0.51599402 -0.67265211 2.1681796 0.052454571 -347.66966 0 1802700 -347.66966 -347.66966 -1.0319582 1.0396018 -2.8587627 -1.2767137 -347.66966 0 1802800 -347.66966 -347.66966 0.68125629 1.2130672 -0.53573352 1.3664352 -347.66966 0 1802900 -347.66966 -347.66966 0.084561994 0.063167638 -0.19372697 0.38424532 -347.66966 0 1803000 -347.66966 -347.66966 -0.16278165 -0.16727075 -0.20636469 -0.11470951 -347.66966 0 1803100 -347.66966 -347.66966 0.068210185 0.069494213 0.084818232 0.05031811 -347.66966 0 1803200 -347.66966 -347.66966 -0.013142626 0.054290739 -0.048163641 -0.045554977 -347.66966 0 1803228 -347.66966 -347.66966 0.0030030645 0.00070953693 0.0025591139 0.0057405427 -347.66966 0 Loop time of 28.6949 on 1 procs for 815 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 = -347.662219476 -347.66966492 -347.66966492 Force two-norm initial, final = 1.50047 1.35277e-05 Force max component initial, final = 1.40188 7.02838e-06 Final line search alpha, max atom move = 1 7.02838e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.001 | 26.001 | 26.001 | 0.0 | 90.61 Neigh | 0.97277 | 0.97277 | 0.97277 | 0.0 | 3.39 Comm | 0.44134 | 0.44134 | 0.44134 | 0.0 | 1.54 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022215 | 0.022215 | 0.022215 | 0.0 | 0.08 Other | | 1.258 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 1803228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803228 -347.50496 -347.50496 276.90605 -328.85529 -28.892814 1188.4662 -347.50496 0 1803300 -347.51259 -347.51259 -24.536958 -16.288938 -31.220277 -26.101661 -347.51259 0 1803400 -347.51274 -347.51274 1.8446555 3.9920572 0.930404 0.61150529 -347.51274 0 1803500 -347.51275 -347.51275 0.16896602 -0.10669346 -0.13521202 0.74880354 -347.51275 0 1803600 -347.51275 -347.51275 1.822094 1.8701264 2.5756775 1.0204783 -347.51275 0 1803700 -347.51275 -347.51275 -0.47600003 -0.57315869 -0.21315732 -0.64168409 -347.51275 0 1803800 -347.51275 -347.51275 0.047935895 0.017673652 0.14850298 -0.022368941 -347.51275 0 1803900 -347.51275 -347.51275 -0.02347016 -0.022788002 -0.027617056 -0.020005423 -347.51275 0 1804000 -347.51275 -347.51275 -0.001906051 0.0093526404 -0.0054649474 -0.009605846 -347.51275 0 1804100 -347.51275 -347.51275 -0.0021708424 0.00085676962 -0.0032739854 -0.0040953114 -347.51275 0 1804198 -347.51275 -347.51275 0.0003506017 -0.0044672364 0.0048589724 0.00066006915 -347.51275 0 Loop time of 34.2905 on 1 procs for 970 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 = -347.504956235 -347.512746263 -347.512746263 Force two-norm initial, final = 1.56671 1.07096e-05 Force max component initial, final = 1.45578 5.95333e-06 Final line search alpha, max atom move = 1 5.95333e-06 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.804 | 30.804 | 30.804 | 0.0 | 89.83 Neigh | 1.3426 | 1.3426 | 1.3426 | 0.0 | 3.92 Comm | 0.5164 | 0.5164 | 0.5164 | 0.0 | 1.51 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.0022027 | 0.0022027 | 0.0022027 | 0.0 | 0.01 Other | | 1.625 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 Neighbor list builds = 120 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804198 -347.35425 -347.35425 268.9683 -345.70673 -9.7183788 1162.33 -347.35425 0 1804200 -347.35486 -347.35486 154.80625 282.10613 225.91707 -43.604466 -347.35486 0 1804300 -347.36149 -347.36149 5.0762159 3.4805031 9.2340986 2.514046 -347.36149 0 1804400 -347.36153 -347.36153 1.5383871 1.423637 2.4430619 0.74846245 -347.36153 0 1804500 -347.36153 -347.36153 2.6564845 5.1795987 1.4014238 1.3884309 -347.36153 0 1804600 -347.36153 -347.36153 -0.10305306 -0.063956008 -0.11955398 -0.12564919 -347.36153 0 1804700 -347.36153 -347.36153 -0.013061801 -0.018283696 -0.010696468 -0.010205237 -347.36153 0 1804752 -347.36153 -347.36153 -0.019189296 -0.03369917 -0.010173566 -0.013695152 -347.36153 0 Loop time of 19.9659 on 1 procs for 554 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 = -347.354245887 -347.361531433 -347.361531433 Force two-norm initial, final = 1.53919 6.20202e-05 Force max component initial, final = 1.42422 4.13145e-05 Final line search alpha, max atom move = 1 4.13145e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.508 | 17.508 | 17.508 | 0.0 | 87.69 Neigh | 1.0554 | 1.0554 | 1.0554 | 0.0 | 5.29 Comm | 0.47377 | 0.47377 | 0.47377 | 0.0 | 2.37 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.9271 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1804752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804752 -347.21639 -347.21639 248.09355 -337.14418 1.3158332 1080.109 -347.21639 0 1804800 -347.22233 -347.22233 -17.337355 -26.086586 -0.61952959 -25.305949 -347.22233 0 1804900 -347.22256 -347.22256 -0.73376332 1.4614377 1.7387209 -5.4014485 -347.22256 0 1805000 -347.22257 -347.22257 -4.422287 -8.8649155 -5.0675068 0.66556123 -347.22257 0 1805100 -347.22258 -347.22258 0.65953258 0.67276679 0.27678324 1.0290477 -347.22258 0 1805200 -347.22258 -347.22258 0.21849924 0.233267 0.0077281409 0.41450257 -347.22258 0 1805300 -347.22258 -347.22258 0.13377043 0.15064254 0.12564265 0.12502609 -347.22258 0 1805400 -347.22258 -347.22258 0.0089532012 0.0120628 0.020660898 -0.005864095 -347.22258 0 1805500 -347.22258 -347.22258 -0.00061072618 -0.0039648735 -0.0037791347 0.0059118297 -347.22258 0 1805600 -347.22258 -347.22258 -9.10695e-07 1.851065e-06 -3.3418073e-06 -1.2413427e-06 -347.22258 0 1805700 -347.22258 -347.22258 -5.572407e-09 -3.7445675e-08 2.217913e-08 -1.4506761e-09 -347.22258 0 1805745 -347.22258 -347.22258 6.3996901e-09 3.0657241e-09 5.2834646e-09 1.0849882e-08 -347.22258 0 Loop time of 35.071 on 1 procs for 993 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 = -347.216390207 -347.222575695 -347.222575695 Force two-norm initial, final = 1.43532 1.97595e-11 Force max component initial, final = 1.3239 1.32973e-11 Final line search alpha, max atom move = 1 1.32973e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.708 | 31.708 | 31.708 | 0.0 | 90.41 Neigh | 1.265 | 1.265 | 1.265 | 0.0 | 3.61 Comm | 0.78103 | 0.78103 | 0.78103 | 0.0 | 2.23 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.022637 | 0.022637 | 0.022637 | 0.0 | 0.06 Other | | 1.293 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805745 -347.09586 -347.09586 219.92404 -306.76913 9.1942004 957.34706 -347.09586 0 1805800 -347.10048 -347.10048 -0.55670459 -15.168515 -10.849456 24.347857 -347.10048 0 1805900 -347.10065 -347.10065 -1.9372445 -9.2426957 0.19251441 3.2384479 -347.10065 0 1806000 -347.10066 -347.10066 0.57243224 0.4885295 0.96650743 0.2622598 -347.10066 0 1806100 -347.10066 -347.10066 -0.017382862 -0.026172998 -0.10666197 0.080686383 -347.10066 0 1806200 -347.10066 -347.10066 0.018097578 0.052131055 0.032761162 -0.030599482 -347.10066 0 1806300 -347.10066 -347.10066 0.00036404835 0.0011638992 0.0032376603 -0.0033094145 -347.10066 0 1806400 -347.10066 -347.10066 0.0003353707 0.0012985899 0.00053290169 -0.00082537946 -347.10066 0 1806500 -347.10066 -347.10066 -2.2203726e-08 -1.2163435e-06 1.2151947e-06 -6.5462324e-08 -347.10066 0 1806599 -347.10066 -347.10066 -7.3539165e-09 4.3508354e-10 -3.3790902e-08 1.1294069e-08 -347.10066 0 Loop time of 29.8656 on 1 procs for 854 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 = -347.095862836 -347.100655955 -347.100655955 Force two-norm initial, final = 1.27465 5.07921e-11 Force max component initial, final = 1.17378 4.14387e-11 Final line search alpha, max atom move = 1 4.14387e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 90.45 Neigh | 0.84582 | 0.84582 | 0.84582 | 0.0 | 2.83 Comm | 0.40147 | 0.40147 | 0.40147 | 0.0 | 1.34 Output | 0.021339 | 0.021339 | 0.021339 | 0.0 | 0.07 Modify | 0.022262 | 0.022262 | 0.022262 | 0.0 | 0.07 Other | | 1.562 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1806599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806599 -346.99571 -346.99571 183.04336 -264.30129 11.031153 802.40022 -346.99571 0 1806600 -346.99596 -346.99596 -126.38913 -157.98312 -85.1649 -136.01936 -346.99596 0 1806700 -346.99903 -346.99903 -3.1743044 -5.4626011 -7.5193288 3.4590165 -346.99903 0 1806800 -346.99905 -346.99905 1.988684 3.0854052 1.9643319 0.91631475 -346.99905 0 1806900 -346.99905 -346.99905 0.11526092 0.70251347 -0.11999404 -0.23673666 -346.99905 0 1807000 -346.99905 -346.99905 -0.98410084 -0.24071174 -1.4619401 -1.2496506 -346.99905 0 1807100 -346.99905 -346.99905 0.012891548 0.057026513 0.03842474 -0.056776609 -346.99905 0 1807123 -346.99905 -346.99905 -0.022940809 -0.020008233 -0.024848428 -0.023965766 -346.99905 0 Loop time of 18.7702 on 1 procs for 524 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 = -346.995710124 -346.999054517 -346.999054517 Force two-norm initial, final = 1.07081 6.63859e-05 Force max component initial, final = 0.984079 3.04798e-05 Final line search alpha, max atom move = 1 3.04798e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.66 | 16.66 | 16.66 | 0.0 | 88.76 Neigh | 0.85181 | 0.85181 | 0.85181 | 0.0 | 4.54 Comm | 0.40276 | 0.40276 | 0.40276 | 0.0 | 2.15 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.01 Other | | 0.8542 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1807123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807123 -346.91792 -346.91792 142.65074 -208.75787 10.252958 626.45712 -346.91792 0 1807200 -346.91993 -346.91993 -9.7641859 -9.2124144 31.114681 -51.194824 -346.91993 0 1807300 -346.91996 -346.91996 0.35066442 -1.2700783 2.1205305 0.20154112 -346.91996 0 1807400 -346.91996 -346.91996 -0.29051638 -1.7672895 1.1274567 -0.23171629 -346.91996 0 1807500 -346.91996 -346.91996 -0.044592968 -0.023289176 -0.097381332 -0.013108394 -346.91996 0 1807600 -346.91996 -346.91996 0.11470322 0.16538525 0.068072154 0.11065224 -346.91996 0 1807700 -346.91996 -346.91996 -0.060734659 -0.032985579 -0.034226363 -0.11499204 -346.91996 0 1807743 -346.91996 -346.91996 0.008047088 0.0059496213 0.011914356 0.0062772864 -346.91996 0 Loop time of 22.0658 on 1 procs for 620 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 = -346.917919365 -346.91995685 -346.91995685 Force two-norm initial, final = 0.836894 2.55992e-05 Force max component initial, final = 0.76848 1.46174e-05 Final line search alpha, max atom move = 1 1.46174e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.585 | 19.585 | 19.585 | 0.0 | 88.76 Neigh | 0.96406 | 0.96406 | 0.96406 | 0.0 | 4.37 Comm | 0.4548 | 0.4548 | 0.4548 | 0.0 | 2.06 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 1.06 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1807743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807743 -346.86371 -346.86371 100.91149 -145.206 8.6815749 439.25889 -346.86371 0 1807800 -346.86468 -346.86468 -4.1229076 -5.0290995 -20.814635 13.475011 -346.86468 0 1807900 -346.86471 -346.86471 -1.0275731 1.3427488 -8.902407 4.4769389 -346.86471 0 1808000 -346.86471 -346.86471 0.59817288 0.5233924 -0.2179773 1.4891035 -346.86471 0 1808100 -346.86471 -346.86471 0.52538578 0.63556157 0.67744995 0.26314582 -346.86471 0 1808200 -346.86471 -346.86471 -0.16442626 -0.11812539 -0.094823279 -0.2803301 -346.86471 0 1808270 -346.86471 -346.86471 0.0081027633 0.0022459558 0.006444496 0.015617838 -346.86471 0 Loop time of 18.8168 on 1 procs for 527 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 = -346.863705255 -346.864710943 -346.864710943 Force two-norm initial, final = 0.586375 2.58297e-05 Force max component initial, final = 0.538943 1.91615e-05 Final line search alpha, max atom move = 1 1.91615e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.994 | 16.994 | 16.994 | 0.0 | 90.31 Neigh | 0.66556 | 0.66556 | 0.66556 | 0.0 | 3.54 Comm | 0.37871 | 0.37871 | 0.37871 | 0.0 | 2.01 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.01 Other | | 0.7768 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1808270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808270 -346.8338 -346.8338 55.101473 -81.976383 5.9132549 241.36755 -346.8338 0 1808300 -346.83409 -346.83409 1.8802459 22.051226 2.9637165 -19.374205 -346.83409 0 1808400 -346.83412 -346.83412 0.63638008 -0.97244397 0.50386331 2.3777209 -346.83412 0 1808500 -346.83412 -346.83412 -0.48091313 -1.4768571 -0.017213107 0.051330812 -346.83412 0 1808600 -346.83412 -346.83412 -0.33954371 0.032953294 -0.15129024 -0.90029419 -346.83412 0 1808700 -346.83412 -346.83412 -0.13380028 -0.12763654 -0.28595141 0.012187101 -346.83412 0 1808800 -346.83412 -346.83412 0.025994368 0.02296117 0.024227234 0.030794701 -346.83412 0 1808886 -346.83412 -346.83412 -0.00093983904 -0.0062945374 -0.0033853566 0.0068603768 -346.83412 0 Loop time of 21.2092 on 1 procs for 616 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 = -346.833800552 -346.834118604 -346.834118604 Force two-norm initial, final = 0.323517 1.24405e-05 Force max component initial, final = 0.296183 8.41825e-06 Final line search alpha, max atom move = 1 8.41825e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 92.94 Neigh | 0.35714 | 0.35714 | 0.35714 | 0.0 | 1.68 Comm | 0.23275 | 0.23275 | 0.23275 | 0.0 | 1.10 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.042163 | 0.042163 | 0.042163 | 0.0 | 0.20 Other | | 0.8649 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1808886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808886 -346.82852 -346.82852 10.473557 -14.683996 1.5546648 44.550003 -346.82852 0 1808900 -346.82855 -346.82855 -2.2639674 -3.2235038 -1.7067493 -1.8616491 -346.82855 0 1809000 -346.82855 -346.82855 1.2161044 -0.43846692 1.7649256 2.3218545 -346.82855 0 1809100 -346.82855 -346.82855 -0.19629248 -1.8738463 0.53450128 0.75046758 -346.82855 0 1809200 -346.82855 -346.82855 0.18902569 0.2691449 -0.16595369 0.46388585 -346.82855 0 1809300 -346.82855 -346.82855 -0.03303355 -0.031259643 -0.08844944 0.020608434 -346.82855 0 1809400 -346.82855 -346.82855 0.05240829 0.036341375 0.083774384 0.037109112 -346.82855 0 1809500 -346.82855 -346.82855 -0.0139296 -0.022479121 0.01028916 -0.029598838 -346.82855 0 1809600 -346.82855 -346.82855 0.048771279 0.042171201 0.044351531 0.059791106 -346.82855 0 1809700 -346.82855 -346.82855 -3.4853001e-06 4.1399701e-06 -9.2537885e-06 -5.3420819e-06 -346.82855 0 1809800 -346.82855 -346.82855 2.204069e-07 1.6937149e-07 1.3898023e-07 3.5286897e-07 -346.82855 0 1809830 -346.82855 -346.82855 2.1151095e-08 -5.7231815e-09 1.0759427e-07 -3.8417806e-08 -346.82855 0 Loop time of 32.1101 on 1 procs for 944 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 = -346.828523191 -346.82854965 -346.82854965 Force two-norm initial, final = 0.0622397 1.44664e-10 Force max component initial, final = 0.0546715 1.3204e-10 Final line search alpha, max atom move = 1 1.3204e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.195 | 30.195 | 30.195 | 0.0 | 94.04 Neigh | 0.12536 | 0.12536 | 0.12536 | 0.0 | 0.39 Comm | 0.39302 | 0.39302 | 0.39302 | 0.0 | 1.22 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0021155 | 0.0021155 | 0.0021155 | 0.0 | 0.01 Other | | 1.394 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1809830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809830 -346.84791 -346.84791 -35.696929 50.28557 -4.405788 -152.97057 -346.84791 0 1809900 -346.84805 -346.84805 3.6102059 4.959213 5.8653606 0.0060440585 -346.84805 0 1810000 -346.84805 -346.84805 0.38463843 0.59332561 -0.21776079 0.77835047 -346.84805 0 1810100 -346.84805 -346.84805 0.0013054516 0.29181595 -0.11245625 -0.17544335 -346.84805 0 1810200 -346.84805 -346.84805 8.5346076e-05 -0.00073990026 -0.00073879191 0.0017347304 -346.84805 0 1810300 -346.84805 -346.84805 -5.9380771e-09 1.8908478e-07 1.9883935e-08 -2.2678295e-07 -346.84805 0 1810400 -346.84805 -346.84805 1.6627571e-08 2.3210128e-08 -7.7948112e-08 1.046207e-07 -346.84805 0 1810432 -346.84805 -346.84805 -8.7755509e-09 -1.423202e-09 -1.6399426e-08 -8.5040253e-09 -346.84805 0 Loop time of 20.8301 on 1 procs for 602 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 = -346.847914956 -346.848052812 -346.848052812 Force two-norm initial, final = 0.204744 2.34211e-11 Force max component initial, final = 0.187727 2.01248e-11 Final line search alpha, max atom move = 1 2.01248e-11 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.096 | 19.096 | 19.096 | 0.0 | 91.68 Neigh | 0.35319 | 0.35319 | 0.35319 | 0.0 | 1.70 Comm | 0.33264 | 0.33264 | 0.33264 | 0.0 | 1.60 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0014558 | 0.0014558 | 0.0014558 | 0.0 | 0.01 Other | | 1.046 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1810432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810432 -346.89173 -346.89173 -78.282191 114.61379 -7.3426875 -342.11767 -346.89173 0 1810500 -346.89235 -346.89235 -17.753518 -41.075792 -14.290064 2.1053008 -346.89235 0 1810600 -346.89237 -346.89237 1.7602071 1.5786414 1.7326218 1.9693582 -346.89237 0 1810700 -346.89237 -346.89237 1.4847564 1.5521146 0.89451891 2.0076357 -346.89237 0 1810800 -346.89237 -346.89237 0.016419112 -0.00332767 0.14006183 -0.087476823 -346.89237 0 1810900 -346.89237 -346.89237 -0.14012073 -0.058551917 -0.16555912 -0.19625116 -346.89237 0 1811000 -346.89237 -346.89237 -0.0096296036 0.010701413 -0.02088344 -0.018706783 -346.89237 0 1811100 -346.89237 -346.89237 -0.0080377719 -0.00024632647 -0.022853107 -0.0010138825 -346.89237 0 1811200 -346.89237 -346.89237 0.0034270151 0.0035824641 0.011195167 -0.0044965858 -346.89237 0 1811300 -346.89237 -346.89237 0.00071448758 0.00038174388 0.00085128859 0.00091043028 -346.89237 0 1811400 -346.89237 -346.89237 8.2915821e-07 -4.8550046e-05 -2.5729744e-05 7.6767265e-05 -346.89237 0 1811500 -346.89237 -346.89237 -7.8539813e-05 -8.0635602e-05 -7.9263091e-05 -7.5720747e-05 -346.89237 0 1811600 -346.89237 -346.89237 6.5716071e-09 8.9312022e-08 -2.948588e-08 -4.0111321e-08 -346.89237 0 1811631 -346.89237 -346.89237 1.50051e-08 1.8642946e-08 2.2226164e-08 4.1461903e-09 -346.89237 0 Loop time of 40.3138 on 1 procs for 1199 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 = -346.891729475 -346.892367359 -346.892367359 Force two-norm initial, final = 0.457394 4.74271e-11 Force max component initial, final = 0.41983 2.72727e-11 Final line search alpha, max atom move = 1 2.72727e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.03 | 37.03 | 37.03 | 0.0 | 91.85 Neigh | 0.96815 | 0.96815 | 0.96815 | 0.0 | 2.40 Comm | 0.533 | 0.533 | 0.533 | 0.0 | 1.32 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0026631 | 0.0026631 | 0.0026631 | 0.0 | 0.01 Other | | 1.779 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1811631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811631 -346.95943 -346.95943 -119.44823 173.94254 -9.3347887 -522.95245 -346.95943 0 1811700 -346.96088 -346.96088 8.2680955 0.047993686 -0.53718749 25.29348 -346.96088 0 1811800 -346.96092 -346.96092 -0.23858083 -2.333221 0.18823958 1.429239 -346.96092 0 1811900 -346.96092 -346.96092 -0.66691419 -0.25853885 -1.1638618 -0.57834196 -346.96092 0 1812000 -346.96092 -346.96092 -0.64464686 0.059234207 -1.0996388 -0.89353598 -346.96092 0 1812100 -346.96092 -346.96092 0.085452367 0.087610105 0.10336988 0.065377111 -346.96092 0 1812200 -346.96092 -346.96092 -0.027129654 -0.054535306 -0.022839414 -0.0040142419 -346.96092 0 1812300 -346.96092 -346.96092 -0.0017003908 -0.0018094331 -0.0045195565 0.0012278172 -346.96092 0 1812400 -346.96092 -346.96092 1.0253446e-07 2.3801813e-06 2.2963879e-06 -4.3689658e-06 -346.96092 0 1812500 -346.96092 -346.96092 1.515467e-08 3.5184424e-08 1.0154906e-08 1.2468041e-10 -346.96092 0 1812560 -346.96092 -346.96092 2.5754906e-08 3.4898788e-08 -2.027392e-08 6.2639849e-08 -346.96092 0 Loop time of 31.0404 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.959429875 -346.960920672 -346.960920672 Force two-norm initial, final = 0.698385 9.1731e-11 Force max component initial, final = 0.641673 7.68634e-11 Final line search alpha, max atom move = 1 7.68634e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.278 | 28.278 | 28.278 | 0.0 | 91.10 Neigh | 0.94815 | 0.94815 | 0.94815 | 0.0 | 3.05 Comm | 0.47165 | 0.47165 | 0.47165 | 0.0 | 1.52 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.07 Other | | 1.32 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 1812560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812560 -347.05001 -347.05001 -156.90052 227.61459 -9.610277 -688.70587 -347.05001 0 1812600 -347.0525 -347.0525 -39.51217 -39.573264 -37.882287 -41.080959 -347.0525 0 1812700 -347.05263 -347.05263 0.08947245 -0.42291508 1.392621 -0.70128856 -347.05263 0 1812800 -347.05263 -347.05263 0.58014579 -0.95032197 -1.2976388 3.9883982 -347.05263 0 1812900 -347.05263 -347.05263 0.059655161 -0.341502 0.46500988 0.055457608 -347.05263 0 1813000 -347.05263 -347.05263 -0.065275787 -0.034179898 -0.11212568 -0.049521783 -347.05263 0 1813100 -347.05263 -347.05263 -0.050570244 -0.14149602 -0.12237248 0.11215777 -347.05263 0 1813200 -347.05263 -347.05263 -0.0063617041 -0.026021544 -0.035306839 0.042243271 -347.05263 0 1813300 -347.05263 -347.05263 0.00066830004 0.001251242 0.001574815 -0.00082115692 -347.05263 0 1813400 -347.05263 -347.05263 -5.4879692e-06 7.0350465e-06 -1.2225704e-05 -1.127325e-05 -347.05263 0 1813472 -347.05263 -347.05263 3.2299801e-08 2.9295981e-08 3.0781058e-08 3.6822365e-08 -347.05263 0 Loop time of 30.1738 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.050006088 -347.052634103 -347.052634103 Force two-norm initial, final = 0.919219 9.31803e-11 Force max component initial, final = 0.844917 4.5177e-11 Final line search alpha, max atom move = 1 4.5177e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.679 | 27.679 | 27.679 | 0.0 | 91.73 Neigh | 0.73727 | 0.73727 | 0.73727 | 0.0 | 2.44 Comm | 0.54093 | 0.54093 | 0.54093 | 0.0 | 1.79 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.01839 | 0.01839 | 0.01839 | 0.0 | 0.06 Other | | 1.198 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813472 -347.1618 -347.1618 -190.76089 270.98587 -8.8840739 -834.38448 -347.1618 0 1813500 -347.1654 -347.1654 -15.705223 2.6725867 -36.649658 -13.138596 -347.1654 0 1813600 -347.16572 -347.16572 2.0423599 13.076551 -25.633178 18.683707 -347.16572 0 1813700 -347.16574 -347.16574 1.0155685 -2.0128738 -0.45798605 5.5175655 -347.16574 0 1813800 -347.16574 -347.16574 1.4435273 2.0378371 1.6828391 0.60990576 -347.16574 0 1813900 -347.16574 -347.16574 0.10301985 0.13946775 -0.069061588 0.23865338 -347.16574 0 1814000 -347.16574 -347.16574 0.0085878718 0.013843081 -0.018219674 0.030140209 -347.16574 0 1814100 -347.16574 -347.16574 0.0010653183 0.0068592949 0.0067486788 -0.010412019 -347.16574 0 1814185 -347.16574 -347.16574 7.9429291e-06 0.00011047578 0.00011395013 -0.00020059712 -347.16574 0 Loop time of 24.3054 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.161799613 -347.165741543 -347.165741543 Force two-norm initial, final = 1.11212 3.85373e-07 Force max component initial, final = 1.02342 2.46063e-07 Final line search alpha, max atom move = 1 2.46063e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.792 | 21.792 | 21.792 | 0.0 | 89.66 Neigh | 0.99713 | 0.99713 | 0.99713 | 0.0 | 4.10 Comm | 0.38297 | 0.38297 | 0.38297 | 0.0 | 1.58 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.01 Other | | 1.131 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 122 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 : 1814185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814185 -347.29223 -347.29223 -220.58351 300.655 -4.7556347 -957.64988 -347.29223 0 1814200 -347.29681 -347.29681 -5.3513749 9.3667524 -9.2668816 -16.153995 -347.29681 0 1814300 -347.29751 -347.29751 1.7642193 -4.2584954 3.4527268 6.0984266 -347.29751 0 1814400 -347.29752 -347.29752 0.22199532 0.58973178 0.046325849 0.029928344 -347.29752 0 1814500 -347.29752 -347.29752 0.32562454 0.17911414 -0.29962691 1.0973864 -347.29752 0 1814600 -347.29752 -347.29752 1.0388028 2.1104465 0.29563173 0.71033015 -347.29752 0 1814700 -347.29752 -347.29752 0.19224373 0.0038503274 0.26797317 0.30490768 -347.29752 0 1814800 -347.29752 -347.29752 0.079175697 0.050322557 0.062501218 0.12470332 -347.29752 0 1814900 -347.29752 -347.29752 -0.017047255 0.046399162 -0.073400342 -0.024140586 -347.29752 0 1815000 -347.29752 -347.29752 -0.0015526484 0.018987197 -0.0052054336 -0.018439709 -347.29752 0 1815100 -347.29752 -347.29752 -0.00051290091 -0.00098686278 0.00030639946 -0.0008582394 -347.29752 0 1815182 -347.29752 -347.29752 -4.3814544e-05 -1.1650976e-05 -1.1330434e-05 -0.00010846222 -347.29752 0 Loop time of 33.6554 on 1 procs for 997 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 = -347.292227887 -347.297517777 -347.297517777 Force two-norm initial, final = 1.27273 1.94825e-07 Force max component initial, final = 1.17431 1.33014e-07 Final line search alpha, max atom move = 1 1.33014e-07 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.822 | 30.822 | 30.822 | 0.0 | 91.58 Neigh | 0.84414 | 0.84414 | 0.84414 | 0.0 | 2.51 Comm | 0.64322 | 0.64322 | 0.64322 | 0.0 | 1.91 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0022414 | 0.0022414 | 0.0022414 | 0.0 | 0.01 Other | | 1.343 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1815182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815182 -347.43744 -347.43744 -239.83975 317.36317 5.679006 -1042.5614 -347.43744 0 1815200 -347.44298 -347.44298 -38.4032 -60.254188 -19.665087 -35.290325 -347.44298 0 1815300 -347.44385 -347.44385 -0.48047402 7.8123353 2.2824011 -11.536159 -347.44385 0 1815400 -347.44388 -347.44388 0.39270123 -0.3342423 -1.1221895 2.6345355 -347.44388 0 1815500 -347.44388 -347.44388 0.26041859 0.95385048 1.0671782 -1.239773 -347.44388 0 1815600 -347.44388 -347.44388 -0.22975411 -0.059601783 -0.39801458 -0.23164595 -347.44388 0 1815700 -347.44388 -347.44388 -0.040779937 0.010875793 -0.21069829 0.077482686 -347.44388 0 1815800 -347.44388 -347.44388 0.075412565 0.065570959 0.036667694 0.12399904 -347.44388 0 1815900 -347.44388 -347.44388 -0.2933439 -0.28263917 -0.38816873 -0.20922379 -347.44388 0 1816000 -347.44388 -347.44388 -0.014824595 -0.019784374 -0.021564774 -0.0031246356 -347.44388 0 1816100 -347.44388 -347.44388 0.0048991247 -0.0028057156 0.0073332062 0.010169884 -347.44388 0 1816185 -347.44388 -347.44388 -0.00060532251 -0.0012879095 -0.00073906522 0.00021100723 -347.44388 0 Loop time of 34.0685 on 1 procs for 1003 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.437443023 -347.443884263 -347.443884263 Force two-norm initial, final = 1.38266 2.0445e-06 Force max component initial, final = 1.27805 1.57799e-06 Final line search alpha, max atom move = 1 1.57799e-06 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.947 | 30.947 | 30.947 | 0.0 | 90.84 Neigh | 1.2297 | 1.2297 | 1.2297 | 0.0 | 3.61 Comm | 0.54358 | 0.54358 | 0.54358 | 0.0 | 1.60 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0022848 | 0.0022848 | 0.0022848 | 0.0 | 0.01 Other | | 1.345 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1816185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816185 -347.59195 -347.59195 -252.50204 311.0633 19.134758 -1087.7042 -347.59195 0 1816200 -347.59804 -347.59804 -24.426371 57.984862 -128.28516 -2.9788133 -347.59804 0 1816300 -347.59909 -347.59909 -27.516407 -12.137649 -43.437955 -26.973618 -347.59909 0 1816400 -347.59912 -347.59912 -0.94868429 -0.41358104 -0.73033753 -1.7021343 -347.59912 0 1816500 -347.59912 -347.59912 -1.170126 -1.2071178 -0.7538283 -1.5494321 -347.59912 0 1816600 -347.59912 -347.59912 0.048172218 0.059209408 -0.00073122071 0.086038468 -347.59912 0 1816700 -347.59912 -347.59912 0.023375088 -0.10465069 0.01950376 0.15527219 -347.59912 0 1816746 -347.59912 -347.59912 -0.023703951 -0.027135334 -0.060953227 0.016976707 -347.59912 0 Loop time of 19.5433 on 1 procs for 561 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 = -347.591946804 -347.599123263 -347.599123263 Force two-norm initial, final = 1.43637 8.54203e-05 Force max component initial, final = 1.33297 7.46795e-05 Final line search alpha, max atom move = 1 7.46795e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.67 | 17.67 | 17.67 | 0.0 | 90.42 Neigh | 0.86584 | 0.86584 | 0.86584 | 0.0 | 4.43 Comm | 0.31501 | 0.31501 | 0.31501 | 0.0 | 1.61 Output | 0.020602 | 0.020602 | 0.020602 | 0.0 | 0.11 Modify | 0.0012665 | 0.0012665 | 0.0012665 | 0.0 | 0.01 Other | | 0.6702 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1816746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816746 -347.74832 -347.74832 -253.49109 281.50966 39.225932 -1081.2089 -347.74832 0 1816800 -347.75533 -347.75533 2.8208201 16.320667 -7.3226991 -0.53550797 -347.75533 0 1816900 -347.75556 -347.75556 4.250092 9.2554623 0.22351405 3.2712996 -347.75556 0 1817000 -347.75556 -347.75556 0.24809587 0.84548277 0.3793448 -0.48053997 -347.75556 0 1817100 -347.75556 -347.75556 -0.063748751 -0.023336125 -0.083826973 -0.084083156 -347.75556 0 1817200 -347.75556 -347.75556 -0.23281419 -0.021718414 0.61356954 -1.2902937 -347.75556 0 1817300 -347.75556 -347.75556 -0.035173219 -0.19043289 -0.1155584 0.20047163 -347.75556 0 1817400 -347.75556 -347.75556 -0.073626845 -0.018691425 0.023761208 -0.22595032 -347.75556 0 1817500 -347.75556 -347.75556 -0.0021516527 0.004239577 0.011786846 -0.022481381 -347.75556 0 Loop time of 26.7671 on 1 procs for 754 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 = -347.748318219 -347.755560576 -347.755560576 Force two-norm initial, final = 1.42013 4.14254e-05 Force max component initial, final = 1.32459 2.75466e-05 Final line search alpha, max atom move = 1 2.75466e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.902 | 23.902 | 23.902 | 0.0 | 89.30 Neigh | 1.1334 | 1.1334 | 1.1334 | 0.0 | 4.23 Comm | 0.48097 | 0.48097 | 0.48097 | 0.0 | 1.80 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 1.249 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 113 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817500 -347.89714 -347.89714 -238.25289 225.69224 67.451162 -1007.9021 -347.89714 0 1817600 -347.90355 -347.90355 -15.94451 -21.710133 4.2413345 -30.364731 -347.90355 0 1817700 -347.90359 -347.90359 -4.4587748 1.0110177 -0.46915944 -13.918183 -347.90359 0 1817800 -347.9036 -347.9036 -0.63194097 -0.79568017 -0.47215082 -0.62799193 -347.9036 0 1817900 -347.9036 -347.9036 -0.23912698 0.19212799 -0.09778286 -0.81172605 -347.9036 0 1818000 -347.9036 -347.9036 -0.70503467 -1.0771458 -0.43948007 -0.59847818 -347.9036 0 1818100 -347.9036 -347.9036 0.35856316 0.362631 0.34009255 0.37296593 -347.9036 0 1818200 -347.9036 -347.9036 -0.27385418 -0.12336106 -0.13589691 -0.56230455 -347.9036 0 1818300 -347.9036 -347.9036 0.083204982 0.21436021 0.11220733 -0.076952587 -347.9036 0 1818400 -347.9036 -347.9036 -0.096633334 -0.097660556 -0.04065139 -0.15158806 -347.9036 0 1818500 -347.9036 -347.9036 -0.027565034 0.0055557397 0.016442019 -0.10469286 -347.9036 0 1818600 -347.9036 -347.9036 -0.10885312 -0.04373437 -0.09894309 -0.18388189 -347.9036 0 1818700 -347.9036 -347.9036 -0.02530873 -0.067384597 -0.057121184 0.048579591 -347.9036 0 1818800 -347.9036 -347.9036 -0.012483211 -0.029417727 -0.015379626 0.0073477195 -347.9036 0 1818900 -347.9036 -347.9036 -0.022174474 -0.061778892 -0.013240399 0.0084958698 -347.9036 0 1819000 -347.9036 -347.9036 5.6693032e-05 -5.7410667e-06 7.3851755e-05 0.00010196841 -347.9036 0 1819100 -347.9036 -347.9036 2.3735866e-06 1.0020124e-05 -1.3753817e-05 1.0854453e-05 -347.9036 0 1819200 -347.9036 -347.9036 -7.7232174e-08 -3.2814071e-08 3.2578776e-08 -2.3146123e-07 -347.9036 0 1819285 -347.9036 -347.9036 -3.8390529e-10 -6.7113331e-10 2.2524126e-10 -7.0582384e-10 -347.9036 0 Loop time of 61.6726 on 1 procs for 1785 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 = -347.897144207 -347.903596029 -347.903596029 Force two-norm initial, final = 1.31618 3.77604e-12 Force max component initial, final = 1.23439 1.03138e-12 Final line search alpha, max atom move = 1 1.03138e-12 Iterations, force evaluations = 1785 3570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.975 | 56.975 | 56.975 | 0.0 | 92.38 Neigh | 1.1459 | 1.1459 | 1.1459 | 0.0 | 1.86 Comm | 0.9502 | 0.9502 | 0.9502 | 0.0 | 1.54 Output | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.00 Modify | 0.0040307 | 0.0040307 | 0.0040307 | 0.0 | 0.01 Other | | 2.597 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 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 : 1819285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819285 -348.02751 -348.02751 -207.78542 143.8599 104.10718 -871.32335 -348.02751 0 1819300 -348.03134 -348.03134 -53.944428 -91.51177 -45.428574 -24.892939 -348.03134 0 1819400 -348.03237 -348.03237 9.5120108 16.181195 -15.882015 28.236853 -348.03237 0 1819500 -348.03239 -348.03239 1.9910041 3.2757454 4.2228952 -1.5256284 -348.03239 0 1819600 -348.03239 -348.03239 0.10653431 0.3610076 0.27749014 -0.31889482 -348.03239 0 1819700 -348.03239 -348.03239 -0.20035105 -0.27982979 -0.28547895 -0.035744418 -348.03239 0 1819800 -348.03239 -348.03239 0.086534708 -0.21084497 0.35786153 0.11258756 -348.03239 0 1819900 -348.03239 -348.03239 0.0033900201 0.1936115 0.061897419 -0.24533885 -348.03239 0 1820000 -348.03239 -348.03239 -0.018939045 0.0062321219 -0.036158271 -0.026890985 -348.03239 0 1820100 -348.03239 -348.03239 0.020257448 0.020170486 0.018808986 0.021792872 -348.03239 0 1820200 -348.03239 -348.03239 0.029135828 0.040705669 0.041923165 0.0047786509 -348.03239 0 1820300 -348.03239 -348.03239 0.028809183 0.04083169 0.042753954 0.0028419039 -348.03239 0 1820400 -348.03239 -348.03239 0.0029581999 0.00013602877 0.0020669692 0.0066716018 -348.03239 0 1820467 -348.03239 -348.03239 0.0022038499 0.0031840753 0.0032627707 0.00016470378 -348.03239 0 Loop time of 40.6043 on 1 procs for 1182 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.027509184 -348.03239328 -348.03239328 Force two-norm initial, final = 1.13156 6.66178e-06 Force max component initial, final = 1.06682 3.99385e-06 Final line search alpha, max atom move = 1 3.99385e-06 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.929 | 36.929 | 36.929 | 0.0 | 90.95 Neigh | 1.1435 | 1.1435 | 1.1435 | 0.0 | 2.82 Comm | 0.68357 | 0.68357 | 0.68357 | 0.0 | 1.68 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.023099 | 0.023099 | 0.023099 | 0.0 | 0.06 Other | | 1.825 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 1820467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820467 -348.12846 -348.12846 -160.08895 39.029057 144.98538 -664.28129 -348.12846 0 1820500 -348.13108 -348.13108 12.571635 61.885336 -6.8960993 -17.274333 -348.13108 0 1820600 -348.13134 -348.13134 0.42919926 0.011399378 -3.5908685 4.8670669 -348.13134 0 1820700 -348.13135 -348.13135 -3.8342078 -7.0397947 -4.8836761 0.42084737 -348.13135 0 1820800 -348.13135 -348.13135 0.52822232 -0.35876445 0.53014381 1.4132876 -348.13135 0 1820900 -348.13136 -348.13136 0.04875016 0.05634587 0.038134785 0.051769825 -348.13136 0 1821000 -348.13136 -348.13136 0.023618097 0.0017606503 -0.0064163509 0.075509992 -348.13136 0 1821100 -348.13136 -348.13136 0.018359626 0.0058478596 -0.0018144875 0.051045507 -348.13136 0 1821200 -348.13136 -348.13136 0.0017664967 0.0021300425 -0.0022003005 0.0053697481 -348.13136 0 1821300 -348.13136 -348.13136 0.0090671876 0.014046046 0.019542249 -0.0063867325 -348.13136 0 1821400 -348.13136 -348.13136 -0.00026164591 -0.0026942491 -0.0023936569 0.0043029683 -348.13136 0 1821450 -348.13136 -348.13136 0.00092902538 -0.00067482819 0.00018793226 0.0032739721 -348.13136 0 Loop time of 32.5395 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128460429 -348.131355027 -348.131355027 Force two-norm initial, final = 0.867028 4.10864e-06 Force max component initial, final = 0.813138 4.00818e-06 Final line search alpha, max atom move = 1 4.00818e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.936 | 29.936 | 29.936 | 0.0 | 92.00 Neigh | 0.6697 | 0.6697 | 0.6697 | 0.0 | 2.06 Comm | 0.589 | 0.589 | 0.589 | 0.0 | 1.81 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022542 | 0.022542 | 0.022542 | 0.0 | 0.07 Other | | 1.322 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 1821450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821450 -348.19118 -348.19118 -97.864169 -78.330174 189.12185 -404.38418 -348.19118 0 1821500 -348.19223 -348.19223 -0.36745178 -31.84737 11.966994 18.77802 -348.19223 0 1821600 -348.19231 -348.19231 0.99400194 -0.1211738 4.4915252 -1.3883456 -348.19231 0 1821700 -348.19231 -348.19231 -0.28434522 -0.84315164 -1.0662854 1.0564014 -348.19231 0 1821800 -348.19231 -348.19231 0.98130135 1.315615 1.2777199 0.35056916 -348.19231 0 1821900 -348.19231 -348.19231 -0.029652468 0.092340652 0.14403226 -0.32533032 -348.19231 0 1822000 -348.19231 -348.19231 0.054317634 0.057713578 0.048088205 0.05715112 -348.19231 0 1822021 -348.19231 -348.19231 -0.017267815 -0.038987801 -0.046913012 0.03409737 -348.19231 0 Loop time of 19.2384 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.191183004 -348.19231104 -348.19231104 Force two-norm initial, final = 0.574388 8.70481e-05 Force max component initial, final = 0.494913 5.74027e-05 Final line search alpha, max atom move = 1 5.74027e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 90.96 Neigh | 0.75628 | 0.75628 | 0.75628 | 0.0 | 3.93 Comm | 0.34227 | 0.34227 | 0.34227 | 0.0 | 1.78 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.6383 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1822021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822021 -348.21148 -348.21148 -32.863954 -199.35296 227.67909 -126.91799 -348.21148 0 1822100 -348.21166 -348.21166 -1.1943219 -0.56470513 -2.5716825 -0.44657812 -348.21166 0 1822200 -348.21166 -348.21166 0.58545218 1.157943 -0.7496527 1.3480663 -348.21166 0 1822300 -348.21166 -348.21166 -0.43231907 0.21893211 -0.96767231 -0.54821702 -348.21166 0 1822400 -348.21166 -348.21166 0.067582476 0.032888589 0.077518538 0.0923403 -348.21166 0 1822500 -348.21166 -348.21166 -0.03802129 -0.025908238 -0.057650952 -0.030504679 -348.21166 0 1822600 -348.21166 -348.21166 0.012993736 0.0095694352 0.027037636 0.0023741372 -348.21166 0 1822700 -348.21166 -348.21166 -0.00054680017 -0.0010965353 0.0014145381 -0.0019584034 -348.21166 0 1822800 -348.21166 -348.21166 -1.6850234e-05 -0.00014642096 0.00033964314 -0.00024377289 -348.21166 0 1822900 -348.21166 -348.21166 -6.4471879e-05 4.6301034e-05 -0.00013359307 -0.0001061236 -348.21166 0 1822968 -348.21166 -348.21166 -1.1238153e-05 2.2457082e-05 -2.9033246e-05 -2.7138295e-05 -348.21166 0 Loop time of 30.6525 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.21147753 -348.211660931 -348.211660931 Force two-norm initial, final = 0.405224 6.26217e-08 Force max component initial, final = 0.27862 3.55221e-08 Final line search alpha, max atom move = 1 3.55221e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.821 | 28.821 | 28.821 | 0.0 | 94.03 Neigh | 0.34147 | 0.34147 | 0.34147 | 0.0 | 1.11 Comm | 0.39665 | 0.39665 | 0.39665 | 0.0 | 1.29 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.042813 | 0.042813 | 0.042813 | 0.0 | 0.14 Other | | 1.05 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1822968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822968 -348.19106 -348.19106 33.824161 -304.28405 258.52561 147.23092 -348.19106 0 1823000 -348.19129 -348.19129 4.5463436 5.5523781 3.3952744 4.6913784 -348.19129 0 1823100 -348.1913 -348.1913 -0.55275356 -1.5533694 2.161373 -2.2662642 -348.1913 0 1823200 -348.1913 -348.1913 -1.0570418 -1.5400437 -1.1536607 -0.47742113 -348.1913 0 1823300 -348.1913 -348.1913 0.089796941 -0.30547624 0.46813263 0.10673443 -348.1913 0 1823400 -348.1913 -348.1913 -0.022403345 0.00075145981 -0.02485262 -0.043108876 -348.1913 0 1823500 -348.1913 -348.1913 -0.019834648 -0.015377217 -0.01483001 -0.029296716 -348.1913 0 1823529 -348.1913 -348.1913 0.0041275156 0.001045718 -0.0011200305 0.012456859 -348.1913 0 Loop time of 18.3661 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 = -348.191060174 -348.191303229 -348.191303229 Force two-norm initial, final = 0.523994 2.00544e-05 Force max component initial, final = 0.372352 1.52429e-05 Final line search alpha, max atom move = 1 1.52429e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.916 | 16.916 | 16.916 | 0.0 | 92.10 Neigh | 0.31275 | 0.31275 | 0.31275 | 0.0 | 1.70 Comm | 0.29533 | 0.29533 | 0.29533 | 0.0 | 1.61 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.8405 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52154 ave 52154 max 52154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52154 Ave neighs/atom = 449.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823529 -348.13709 -348.13709 84.585543 -389.07852 274.99924 367.8359 -348.13709 0 1823600 -348.13806 -348.13806 -13.226179 -13.06651 -21.14952 -5.4625077 -348.13806 0 1823700 -348.13808 -348.13808 3.3322923 0.29772195 -0.80160868 10.500764 -348.13808 0 1823800 -348.13808 -348.13808 1.005392 -0.92869397 0.86496521 3.0799048 -348.13808 0 1823900 -348.13808 -348.13808 -0.3589656 -0.42726225 -1.2003687 0.55073411 -348.13808 0 1824000 -348.13808 -348.13808 0.19931164 0.080129611 0.27152121 0.24628411 -348.13808 0 1824100 -348.13808 -348.13808 0.0010033757 -0.045483616 -0.046200686 0.094694429 -348.13808 0 1824200 -348.13808 -348.13808 -0.02332984 -0.025888845 -0.023908814 -0.020191861 -348.13808 0 1824300 -348.13808 -348.13808 0.0022996303 0.0015940968 -0.0020258068 0.0073306008 -348.13808 0 1824400 -348.13808 -348.13808 0.0016491396 -0.00090803078 -0.00052373473 0.0063791844 -348.13808 0 1824500 -348.13808 -348.13808 -0.0051927168 -0.0082694755 -0.007817224 0.00050854911 -348.13808 0 1824598 -348.13808 -348.13808 -2.7704691e-06 -1.8289585e-05 9.7664702e-06 2.1170788e-07 -348.13808 0 Loop time of 36.2448 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.137091475 -348.138084308 -348.138084308 Force two-norm initial, final = 0.74901 7.36451e-07 Force max component initial, final = 0.476131 2.07547e-07 Final line search alpha, max atom move = 1 2.07547e-07 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.346 | 32.346 | 32.346 | 0.0 | 89.24 Neigh | 1.6813 | 1.6813 | 1.6813 | 0.0 | 4.64 Comm | 0.60193 | 0.60193 | 0.60193 | 0.0 | 1.66 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.018583 | 0.018583 | 0.018583 | 0.0 | 0.05 Other | | 1.596 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 179 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 : 1824598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824598 -348.05994 -348.05994 127.59218 -432.02582 277.1001 537.70227 -348.05994 0 1824600 -348.06019 -348.06019 67.100749 120.57595 68.410635 12.315665 -348.06019 0 1824700 -348.06183 -348.06183 -3.6977814 -8.4840705 -7.1416003 4.5323265 -348.06183 0 1824800 -348.06185 -348.06185 -0.87346597 -1.0558803 -0.64497153 -0.91954604 -348.06185 0 1824900 -348.06185 -348.06185 0.45281185 0.94872773 0.41764123 -0.0079334131 -348.06185 0 1825000 -348.06185 -348.06185 0.17688059 0.083866901 0.26210332 0.18467154 -348.06185 0 1825100 -348.06185 -348.06185 -0.01510984 -0.012620788 -0.00012695511 -0.032581778 -348.06185 0 1825200 -348.06185 -348.06185 -0.001145664 -0.0044336609 -0.00042471645 0.0014213853 -348.06185 0 1825300 -348.06185 -348.06185 -9.6368966e-05 -8.884191e-05 -1.3812665e-05 -0.00018645232 -348.06185 0 1825400 -348.06185 -348.06185 6.1866082e-09 4.9388352e-08 -7.7808712e-08 4.6980184e-08 -348.06185 0 1825500 -348.06185 -348.06185 -4.6711757e-09 -9.703909e-09 -2.1484325e-09 -2.1611855e-09 -348.06185 0 1825502 -348.06185 -348.06185 -3.2839263e-08 -3.149234e-08 3.1755702e-08 -9.8781152e-08 -348.06185 0 Loop time of 29.9196 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.05994483 -348.061846872 -348.061846872 Force two-norm initial, final = 0.930135 1.33338e-10 Force max component initial, final = 0.658067 1.2088e-10 Final line search alpha, max atom move = 1 1.2088e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.427 | 27.427 | 27.427 | 0.0 | 91.67 Neigh | 0.76402 | 0.76402 | 0.76402 | 0.0 | 2.55 Comm | 0.37365 | 0.37365 | 0.37365 | 0.0 | 1.25 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0019405 | 0.0019405 | 0.0019405 | 0.0 | 0.01 Other | | 1.352 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1825502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825502 -348.13587 -348.13587 -123.52488 -0.094476162 136.67575 -507.15591 -348.13587 0 1825600 -348.13753 -348.13753 17.743601 7.7924985 30.924399 14.513906 -348.13753 0 1825700 -348.13754 -348.13754 2.0871268 6.8082092 -2.3772115 1.8303827 -348.13754 0 1825800 -348.13755 -348.13755 -0.60267838 -0.85867982 0.47535536 -1.4247107 -348.13755 0 1825900 -348.13755 -348.13755 1.2384827 1.3238575 1.06448 1.3271106 -348.13755 0 1826000 -348.13755 -348.13755 -0.13880524 -0.17354888 -0.20598108 -0.036885744 -348.13755 0 1826100 -348.13755 -348.13755 -0.068581503 0.0074032904 -0.0077470728 -0.20540073 -348.13755 0 1826200 -348.13755 -348.13755 0.12358186 0.032184923 0.030632148 0.3079285 -348.13755 0 1826300 -348.13755 -348.13755 -0.010027171 0.0021595843 -0.012534659 -0.01970644 -348.13755 0 1826400 -348.13755 -348.13755 -0.0030464306 -0.0027603685 -0.0024211078 -0.0039578153 -348.13755 0 1826500 -348.13755 -348.13755 0.00022379788 -0.0019092848 0.0017459116 0.00083476679 -348.13755 0 1826600 -348.13755 -348.13755 1.6888179e-06 7.4641363e-06 8.5872977e-06 -1.098498e-05 -348.13755 0 1826700 -348.13755 -348.13755 -1.5750218e-08 -5.9105241e-09 -2.2911455e-08 -1.8428674e-08 -348.13755 0 1826720 -348.13755 -348.13755 -1.1142101e-08 -1.3730386e-08 -9.8567669e-09 -9.8391515e-09 -348.13755 0 Loop time of 39.9875 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.135867717 -348.137546529 -348.137546529 Force two-norm initial, final = 0.668213 3.33018e-11 Force max component initial, final = 0.620765 1.6804e-11 Final line search alpha, max atom move = 1 1.6804e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.148 | 37.148 | 37.148 | 0.0 | 92.90 Neigh | 0.74556 | 0.74556 | 0.74556 | 0.0 | 1.86 Comm | 0.64865 | 0.64865 | 0.64865 | 0.0 | 1.62 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.018998 | 0.018998 | 0.018998 | 0.0 | 0.05 Other | | 1.425 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826720 -348.05596 -348.05596 131.89801 -461.20994 300.78717 556.1168 -348.05596 0 1826800 -348.05797 -348.05797 1.2039864 5.5076936 -9.624264 7.7285297 -348.05797 0 1826900 -348.058 -348.058 -1.4023367 -3.4455397 1.1066494 -1.8681198 -348.058 0 1827000 -348.058 -348.058 3.5462689 0.6058415 4.6241704 5.408795 -348.058 0 1827100 -348.058 -348.058 0.19622297 0.40145025 0.15666263 0.030556022 -348.058 0 1827200 -348.058 -348.058 -0.14555657 -0.10812791 -0.13674999 -0.19179182 -348.058 0 1827300 -348.058 -348.058 -0.11074716 -0.14543177 -0.07885068 -0.10795902 -348.058 0 1827400 -348.058 -348.058 -0.063328637 -0.11616791 0.011787069 -0.085605068 -348.058 0 1827500 -348.058 -348.058 0.071363454 0.044072686 0.057141106 0.11287657 -348.058 0 1827600 -348.058 -348.058 -0.011460751 -0.050504621 -0.037355605 0.053477974 -348.058 0 1827700 -348.058 -348.058 0.021638027 0.014148494 0.015395497 0.03537009 -348.058 0 1827800 -348.058 -348.058 -0.0065738289 -0.0073807276 -0.0071958002 -0.0051449588 -348.058 0 1827900 -348.058 -348.058 -0.0019989981 -0.0011987282 -0.0069954376 0.0021971714 -348.058 0 1827951 -348.058 -348.058 -1.3342003e-05 -0.0034984695 1.2380142e-05 0.0034460633 -348.058 0 Loop time of 40.6653 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.055959891 -348.057999189 -348.057999189 Force two-norm initial, final = 0.978663 6.84419e-06 Force max component initial, final = 0.680602 4.28356e-06 Final line search alpha, max atom move = 1 4.28356e-06 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.323 | 37.323 | 37.323 | 0.0 | 91.78 Neigh | 0.84886 | 0.84886 | 0.84886 | 0.0 | 2.09 Comm | 0.57762 | 0.57762 | 0.57762 | 0.0 | 1.42 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.06 Other | | 1.892 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 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 : 1827951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827951 -347.97136 -347.97136 142.46418 -441.52083 273.22924 595.68413 -347.97136 0 1828000 -347.97351 -347.97351 0.9506243 21.178826 4.9723424 -23.299296 -347.97351 0 1828100 -347.97361 -347.97361 0.082529838 1.1237136 -0.21565705 -0.660467 -347.97361 0 1828200 -347.97361 -347.97361 -0.071829828 -1.3306882 0.006156751 1.1090419 -347.97361 0 1828300 -347.97361 -347.97361 -0.52622635 -0.58605601 -1.5479765 0.55535345 -347.97361 0 1828400 -347.97361 -347.97361 0.12389302 0.21732339 0.10800175 0.046353913 -347.97361 0 1828500 -347.97361 -347.97361 -0.0021459364 -0.0051955697 -0.0035017532 0.0022595138 -347.97361 0 1828600 -347.97361 -347.97361 0.00066843801 0.00092240258 0.00095904354 0.00012386792 -347.97361 0 1828700 -347.97361 -347.97361 6.2829726e-07 4.6837482e-06 2.8203466e-06 -5.619203e-06 -347.97361 0 1828734 -347.97361 -347.97361 1.3261948e-08 -5.5355729e-07 3.2674325e-07 2.6659988e-07 -347.97361 0 Loop time of 25.9382 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 = -347.97136075 -347.973610237 -347.973610237 Force two-norm initial, final = 0.990556 8.64153e-10 Force max component initial, final = 0.729128 6.77864e-10 Final line search alpha, max atom move = 1 6.77864e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.801 | 23.801 | 23.801 | 0.0 | 91.76 Neigh | 0.56452 | 0.56452 | 0.56452 | 0.0 | 2.18 Comm | 0.47256 | 0.47256 | 0.47256 | 0.0 | 1.82 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.01 Other | | 1.098 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1828734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828734 -347.891 -347.891 137.71917 -394.99847 234.8157 573.3403 -347.891 0 1828800 -347.89299 -347.89299 1.637959 6.204525 6.7208611 -8.0115091 -347.89299 0 1828900 -347.89303 -347.89303 6.3982183 7.2870791 2.0337191 9.8738566 -347.89303 0 1829000 -347.89303 -347.89303 0.43857503 1.1204851 1.2717056 -1.0764656 -347.89303 0 1829100 -347.89303 -347.89303 0.27244581 0.84648646 -0.076096828 0.046947806 -347.89303 0 1829200 -347.89303 -347.89303 0.025270074 0.033273414 0.046953855 -0.0044170466 -347.89303 0 1829300 -347.89303 -347.89303 -0.014989485 0.0059980838 0.0018710703 -0.052837609 -347.89303 0 1829400 -347.89303 -347.89303 -0.008817878 -0.0086460677 -0.00885439 -0.0089531764 -347.89303 0 1829405 -347.89303 -347.89303 0.0010668208 0.007237344 0.0065695034 -0.010606385 -347.89303 0 Loop time of 22.3224 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 = -347.891004046 -347.89303324 -347.89303324 Force two-norm initial, final = 0.922385 1.79174e-05 Force max component initial, final = 0.701886 1.29831e-05 Final line search alpha, max atom move = 1 1.29831e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.222 | 20.222 | 20.222 | 0.0 | 90.59 Neigh | 0.7432 | 0.7432 | 0.7432 | 0.0 | 3.33 Comm | 0.33282 | 0.33282 | 0.33282 | 0.0 | 1.49 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 1.023 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 71 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829405 -347.82147 -347.82147 120.76616 -327.58597 189.55529 500.32915 -347.82147 0 1829500 -347.82299 -347.82299 7.7711029 1.2008909 20.623614 1.4888041 -347.82299 0 1829600 -347.823 -347.823 -0.29016457 -0.55354483 -0.11174046 -0.20520842 -347.823 0 1829700 -347.823 -347.823 0.0099561615 -0.023082033 0.063533666 -0.010583148 -347.823 0 1829800 -347.823 -347.823 -0.033455017 -0.034131038 -0.046130879 -0.020103133 -347.823 0 1829900 -347.823 -347.823 -0.00086062541 -0.0019716883 -0.00053343522 -7.6752702e-05 -347.823 0 1830000 -347.823 -347.823 -9.6358499e-05 -0.00094936066 -0.00011978573 0.00078007089 -347.823 0 1830100 -347.823 -347.823 -2.1436867e-05 -0.000108056 -0.00048964833 0.00053339373 -347.823 0 1830175 -347.823 -347.823 -1.6567622e-05 -1.7111759e-05 -1.685958e-05 -1.5731526e-05 -347.823 0 Loop time of 25.33 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.82147386 -347.822997615 -347.822997615 Force two-norm initial, final = 0.788346 3.56506e-08 Force max component initial, final = 0.612598 2.09583e-08 Final line search alpha, max atom move = 1 2.09583e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.275 | 23.275 | 23.275 | 0.0 | 91.89 Neigh | 0.47241 | 0.47241 | 0.47241 | 0.0 | 1.87 Comm | 0.40876 | 0.40876 | 0.40876 | 0.0 | 1.61 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.021976 | 0.021976 | 0.021976 | 0.0 | 0.09 Other | | 1.151 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1830175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830175 -347.76747 -347.76747 95.517078 -247.48809 140.71178 393.32754 -347.76747 0 1830200 -347.76832 -347.76832 6.8857823 -13.821979 22.901242 11.578085 -347.76832 0 1830300 -347.7684 -347.7684 2.9376114 6.4577605 4.528377 -2.1733033 -347.7684 0 1830400 -347.7684 -347.7684 1.4120301 -1.4742771 2.2830054 3.427362 -347.7684 0 1830500 -347.7684 -347.7684 0.46023542 0.11641965 0.42430383 0.83998278 -347.7684 0 1830580 -347.7684 -347.7684 -0.0891115 -0.21287141 -0.039151327 -0.015311759 -347.7684 0 Loop time of 14.0555 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.76747279 -347.768400764 -347.768400764 Force two-norm initial, final = 0.610456 0.000269061 Force max component initial, final = 0.481651 0.000260738 Final line search alpha, max atom move = 1 0.000260738 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.334 | 12.334 | 12.334 | 0.0 | 87.75 Neigh | 0.90544 | 0.90544 | 0.90544 | 0.0 | 6.44 Comm | 0.14139 | 0.14139 | 0.14139 | 0.0 | 1.01 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.021227 | 0.021227 | 0.021227 | 0.0 | 0.15 Other | | 0.6532 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1830580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830580 -347.73213 -347.73213 62.994557 -159.77899 91.000872 257.76179 -347.73213 0 1830600 -347.73249 -347.73249 14.634811 11.82525 16.154598 15.924586 -347.73249 0 1830700 -347.73253 -347.73253 0.51516185 1.3883681 0.64078513 -0.48366764 -347.73253 0 1830800 -347.73253 -347.73253 -1.0264483 -0.60464777 -0.55885638 -1.9158407 -347.73253 0 1830900 -347.73253 -347.73253 -0.60329246 -0.39254048 -0.58596741 -0.8313695 -347.73253 0 1831000 -347.73253 -347.73253 0.03785244 -0.098990249 0.092718794 0.11982877 -347.73253 0 1831100 -347.73253 -347.73253 -0.0063357486 0.074199557 0.0435396 -0.1367464 -347.73253 0 1831200 -347.73253 -347.73253 0.014580506 0.0080289709 0.015585254 0.020127294 -347.73253 0 1831300 -347.73253 -347.73253 0.00050415033 -0.0099842259 -0.0056988741 0.017195551 -347.73253 0 1831387 -347.73253 -347.73253 -7.5140462e-07 -1.5851534e-06 -5.0678724e-06 4.3988119e-06 -347.73253 0 Loop time of 26.6582 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.732127105 -347.732533007 -347.732533007 Force two-norm initial, final = 0.398363 8.47444e-09 Force max component initial, final = 0.315673 6.20659e-09 Final line search alpha, max atom move = 1 6.20659e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.653 | 24.653 | 24.653 | 0.0 | 92.48 Neigh | 0.37302 | 0.37302 | 0.37302 | 0.0 | 1.40 Comm | 0.48912 | 0.48912 | 0.48912 | 0.0 | 1.83 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.01 Other | | 1.141 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 1831387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831387 -347.71726 -347.71726 27.26052 -65.867332 37.347617 110.30128 -347.71726 0 1831400 -347.71733 -347.71733 -23.969772 -19.806586 -39.373725 -12.729006 -347.71733 0 1831500 -347.71734 -347.71734 -1.3433239 1.624481 -2.6086581 -3.0457946 -347.71734 0 1831600 -347.71735 -347.71735 -0.31017582 0.010177756 0.97795376 -1.918659 -347.71735 0 1831700 -347.71735 -347.71735 0.10503907 -0.45196296 1.105751 -0.33867082 -347.71735 0 1831800 -347.71735 -347.71735 -0.029402984 -0.096692412 -0.39623129 0.40471475 -347.71735 0 1831900 -347.71735 -347.71735 0.0016424919 0.025025373 -0.011137632 -0.0089602654 -347.71735 0 1832000 -347.71735 -347.71735 0.012224623 0.024553905 -0.010962735 0.023082699 -347.71735 0 1832100 -347.71735 -347.71735 -8.8640007e-06 7.1449869e-05 5.0494217e-05 -0.00014853609 -347.71735 0 1832200 -347.71735 -347.71735 -8.8474501e-08 -8.8158894e-07 1.1584814e-06 -5.42316e-07 -347.71735 0 1832300 -347.71735 -347.71735 1.3776947e-08 3.3315301e-08 7.2051378e-09 8.1040268e-10 -347.71735 0 1832329 -347.71735 -347.71735 1.0536498e-08 2.5416802e-08 -9.4957684e-09 1.5688462e-08 -347.71735 0 Loop time of 30.515 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.717263432 -347.717346187 -347.717346187 Force two-norm initial, final = 0.168925 3.91391e-11 Force max component initial, final = 0.135092 3.11315e-11 Final line search alpha, max atom move = 1 3.11315e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.604 | 28.604 | 28.604 | 0.0 | 93.74 Neigh | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.44 Comm | 0.45098 | 0.45098 | 0.45098 | 0.0 | 1.48 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.022507 | 0.022507 | 0.022507 | 0.0 | 0.07 Other | | 1.304 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 1832329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832329 -347.72361 -347.72361 -10.486985 28.177973 -15.295321 -44.343607 -347.72361 0 1832400 -347.72363 -347.72363 -0.34894416 -2.2940973 -1.4571026 2.7043675 -347.72363 0 1832500 -347.72363 -347.72363 -1.1579465 -1.9922667 -0.3274423 -1.1541306 -347.72363 0 1832600 -347.72363 -347.72363 -0.48362438 -1.5518733 -0.2602535 0.36125363 -347.72363 0 1832700 -347.72363 -347.72363 -0.15316059 0.045480748 -0.14022996 -0.36473255 -347.72363 0 1832800 -347.72363 -347.72363 0.0037105584 -0.30331022 0.40323593 -0.08879403 -347.72363 0 1832900 -347.72363 -347.72363 0.11567675 0.066558766 0.015739323 0.26473216 -347.72363 0 1833000 -347.72363 -347.72363 -0.00056771776 0.0017416944 0.0038089695 -0.0072538172 -347.72363 0 1833100 -347.72363 -347.72363 0.0029407084 0.002551079 0.0037752207 0.0024958254 -347.72363 0 1833200 -347.72363 -347.72363 -0.00093202165 -0.0016726896 -0.0011400715 1.6696222e-05 -347.72363 0 1833300 -347.72363 -347.72363 0.00038923943 0.00081495865 0.0013263542 -0.00097359454 -347.72363 0 1833312 -347.72363 -347.72363 0.00046578552 0.0010612935 0.0018115924 -0.0014755293 -347.72363 0 Loop time of 31.7591 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.723609599 -347.723632051 -347.723632051 Force two-norm initial, final = 0.0703563 4.32583e-06 Force max component initial, final = 0.0543118 2.21882e-06 Final line search alpha, max atom move = 1 2.21882e-06 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.517 | 29.517 | 29.517 | 0.0 | 92.94 Neigh | 0.097682 | 0.097682 | 0.097682 | 0.0 | 0.31 Comm | 0.51111 | 0.51111 | 0.51111 | 0.0 | 1.61 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 0.01 Other | | 1.631 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1833312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833312 -347.75085 -347.75085 -48.302706 117.32152 -66.556301 -195.67333 -347.75085 0 1833400 -347.75108 -347.75108 -0.45512163 2.5761334 -3.7359287 -0.20556951 -347.75108 0 1833500 -347.75109 -347.75109 0.061353885 0.21200544 -0.034893174 0.0069493925 -347.75109 0 1833600 -347.75109 -347.75109 0.27795233 -0.82451446 0.63033048 1.028041 -347.75109 0 1833700 -347.75109 -347.75109 -0.11506571 -0.072614208 -0.061520449 -0.21106248 -347.75109 0 1833800 -347.75109 -347.75109 -0.036430137 -0.18069328 0.071990101 -0.00058723669 -347.75109 0 1833900 -347.75109 -347.75109 -0.0060836699 -0.0021362618 -0.013358662 -0.002756086 -347.75109 0 1833988 -347.75109 -347.75109 -0.0045386121 -0.0064788447 -0.0060033556 -0.001133636 -347.75109 0 Loop time of 22.3104 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.75085209 -347.75108939 -347.75108939 Force two-norm initial, final = 0.299098 1.31126e-05 Force max component initial, final = 0.239657 7.9342e-06 Final line search alpha, max atom move = 1 7.9342e-06 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.381 | 20.381 | 20.381 | 0.0 | 91.35 Neigh | 0.37857 | 0.37857 | 0.37857 | 0.0 | 1.70 Comm | 0.43988 | 0.43988 | 0.43988 | 0.0 | 1.97 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 1.11 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1833988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833988 -347.79757 -347.79757 -79.629263 205.89517 -115.55322 -329.22974 -347.79757 0 1834000 -347.79812 -347.79812 6.5716624 -4.9541736 35.664338 -10.995177 -347.79812 0 1834100 -347.79825 -347.79825 -3.2238553 3.754582 -9.6700614 -3.7560866 -347.79825 0 1834200 -347.79825 -347.79825 -0.27618969 -2.235026 0.038041961 1.3684149 -347.79825 0 1834300 -347.79825 -347.79825 -0.083309711 -0.25701435 0.36826114 -0.36117593 -347.79825 0 1834400 -347.79825 -347.79825 -0.057814197 -0.004103508 -0.092749503 -0.07658958 -347.79825 0 1834500 -347.79825 -347.79825 -0.0014731495 -0.00055273108 -0.0043073855 0.00044066797 -347.79825 0 1834600 -347.79825 -347.79825 -0.00011601599 0.0043960355 -0.0025577353 -0.0021863482 -347.79825 0 1834700 -347.79825 -347.79825 0.0036672424 0.0039343471 0.0038834195 0.0031839605 -347.79825 0 1834800 -347.79825 -347.79825 1.7671119e-08 1.8980205e-07 -1.6345342e-07 2.6664731e-08 -347.79825 0 1834831 -347.79825 -347.79825 6.4002869e-08 8.5413195e-08 7.0781574e-08 3.5813838e-08 -347.79825 0 Loop time of 27.8885 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.797569875 -347.798246731 -347.798246731 Force two-norm initial, final = 0.509491 1.79364e-10 Force max component initial, final = 0.403211 1.04584e-10 Final line search alpha, max atom move = 1 1.04584e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.765 | 25.765 | 25.765 | 0.0 | 92.39 Neigh | 0.47692 | 0.47692 | 0.47692 | 0.0 | 1.71 Comm | 0.52139 | 0.52139 | 0.52139 | 0.0 | 1.87 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.01 Other | | 1.123 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1834831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834831 -347.86118 -347.86118 -107.36975 285.50892 -162.82735 -444.79083 -347.86118 0 1834900 -347.86239 -347.86239 1.0146459 7.623732 -9.0932102 4.513416 -347.86239 0 1835000 -347.86242 -347.86242 0.20754596 -0.98917658 -0.7530315 2.364846 -347.86242 0 1835100 -347.86242 -347.86242 0.27988915 -0.26836576 -0.17046459 1.2784978 -347.86242 0 1835200 -347.86242 -347.86242 -0.052655436 -0.035993979 -0.020309947 -0.10166238 -347.86242 0 1835300 -347.86242 -347.86242 0.018830894 0.015397666 0.02860714 0.012487875 -347.86242 0 1835400 -347.86242 -347.86242 0.011666213 0.013839722 0.010662196 0.01049672 -347.86242 0 1835500 -347.86242 -347.86242 6.8909763e-05 0.00011929875 0.00010054344 -1.3112903e-05 -347.86242 0 1835538 -347.86242 -347.86242 -0.00042482267 -0.0004149973 -0.00041904492 -0.00044042579 -347.86242 0 Loop time of 23.4154 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 = -347.861175292 -347.862415567 -347.862415567 Force two-norm initial, final = 0.695018 9.07541e-07 Force max component initial, final = 0.544697 5.39391e-07 Final line search alpha, max atom move = 1 5.39391e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.505 | 21.505 | 21.505 | 0.0 | 91.84 Neigh | 0.46858 | 0.46858 | 0.46858 | 0.0 | 2.00 Comm | 0.42115 | 0.42115 | 0.42115 | 0.0 | 1.80 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015316 | 0.0015316 | 0.0015316 | 0.0 | 0.01 Other | | 1.018 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 1835538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835538 -347.93764 -347.93764 -126.70085 353.12732 -206.4314 -526.79847 -347.93764 0 1835600 -347.93935 -347.93935 -3.0092071 4.1343867 -12.270422 -0.8915862 -347.93935 0 1835700 -347.93942 -347.93942 -2.2416882 -5.1495336 -0.37565307 -1.1998779 -347.93942 0 1835800 -347.93942 -347.93942 -0.18463823 -0.3810808 -0.097680617 -0.075153283 -347.93942 0 1835900 -347.93942 -347.93942 -0.18960699 -0.26046795 -0.072956542 -0.23539647 -347.93942 0 1836000 -347.93942 -347.93942 -0.04057925 -0.026524288 -0.04450372 -0.050709742 -347.93942 0 1836100 -347.93942 -347.93942 -0.0011349726 0.00088725354 -0.0085659908 0.0042738195 -347.93942 0 1836200 -347.93942 -347.93942 0.0013593782 -0.00028431549 0.0026386645 0.0017237855 -347.93942 0 1836300 -347.93942 -347.93942 9.0809071e-05 3.1318522e-05 0.00015258518 8.8523509e-05 -347.93942 0 1836345 -347.93942 -347.93942 6.576675e-09 1.1429605e-08 -2.6467146e-08 3.4767566e-08 -347.93942 0 Loop time of 26.6659 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.937643074 -347.939424869 -347.939424869 Force two-norm initial, final = 0.837589 8.81458e-11 Force max component initial, final = 0.645045 4.25755e-11 Final line search alpha, max atom move = 1 4.25755e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.135 | 24.135 | 24.135 | 0.0 | 90.51 Neigh | 0.72561 | 0.72561 | 0.72561 | 0.0 | 2.72 Comm | 0.50765 | 0.50765 | 0.50765 | 0.0 | 1.90 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.01 Other | | 1.295 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 1836345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836345 -348.02119 -348.02119 -136.71139 404.22048 -245.39193 -568.96271 -348.02119 0 1836400 -348.02324 -348.02324 4.6702553 5.8312835 -0.0049688146 8.1844512 -348.02324 0 1836500 -348.02331 -348.02331 -0.5227663 -1.8670291 3.0645648 -2.7658346 -348.02331 0 1836600 -348.02332 -348.02332 -0.27137435 -0.014602019 -0.30432176 -0.49519928 -348.02332 0 1836700 -348.02332 -348.02332 0.07085976 0.091053453 0.052600908 0.068924919 -348.02332 0 1836800 -348.02332 -348.02332 0.1886046 0.41917273 -0.050580383 0.19722146 -348.02332 0 1836900 -348.02332 -348.02332 -0.0085001635 -0.042235703 -0.052824383 0.069559596 -348.02332 0 1837000 -348.02332 -348.02332 -0.0038942542 0.024233483 -0.013604451 -0.022311794 -348.02332 0 1837100 -348.02332 -348.02332 0.0020432107 0.0030386268 0.0011536133 0.0019373921 -348.02332 0 1837200 -348.02332 -348.02332 -0.00025905669 -0.00060540699 -0.00043063215 0.00025886906 -348.02332 0 1837300 -348.02332 -348.02332 -0.00042326892 -0.00088364457 -0.00052211445 0.00013595225 -348.02332 0 1837400 -348.02332 -348.02332 -7.859206e-06 0.00086412456 -0.0011919599 0.00030425776 -348.02332 0 1837500 -348.02332 -348.02332 2.4745185e-08 -1.0224705e-07 1.1917065e-07 5.7311953e-08 -348.02332 0 1837507 -348.02332 -348.02332 -4.798727e-08 -1.5859672e-08 -1.9698454e-08 -1.0840368e-07 -348.02332 0 Loop time of 38.401 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.021187567 -348.023316074 -348.023316074 Force two-norm initial, final = 0.927983 1.77041e-10 Force max component initial, final = 0.696572 1.32731e-10 Final line search alpha, max atom move = 1 1.32731e-10 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.392 | 35.392 | 35.392 | 0.0 | 92.16 Neigh | 0.75038 | 0.75038 | 0.75038 | 0.0 | 1.95 Comm | 0.6599 | 0.6599 | 0.6599 | 0.0 | 1.72 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.0025582 | 0.0025582 | 0.0025582 | 0.0 | 0.01 Other | | 1.595 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1837507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837507 -348.10409 -348.10409 -133.90346 433.82404 -277.22967 -558.30475 -348.10409 0 1837600 -348.10619 -348.10619 -18.46019 -4.4667397 -40.709486 -10.204345 -348.10619 0 1837700 -348.1062 -348.1062 -0.17847117 -0.5807996 0.68202536 -0.63663927 -348.1062 0 1837800 -348.1062 -348.1062 0.17135476 0.59101535 1.112226 -1.1891771 -348.1062 0 1837900 -348.1062 -348.1062 -0.019127115 0.15223644 -0.11294495 -0.096672836 -348.1062 0 1838000 -348.1062 -348.1062 -0.0078417977 -0.011704026 -0.0061500543 -0.0056713131 -348.1062 0 1838092 -348.1062 -348.1062 0.0017262672 -0.0018975538 0.0024258217 0.0046505336 -348.1062 0 Loop time of 19.5107 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.104090177 -348.106202833 -348.106202833 Force two-norm initial, final = 0.950791 8.4028e-06 Force max component initial, final = 0.683419 5.69335e-06 Final line search alpha, max atom move = 1 5.69335e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.527 | 17.527 | 17.527 | 0.0 | 89.83 Neigh | 0.65179 | 0.65179 | 0.65179 | 0.0 | 3.34 Comm | 0.32898 | 0.32898 | 0.32898 | 0.0 | 1.69 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 1.001 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 67 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838092 -348.17681 -348.17681 -115.71767 436.3637 -299.58039 -483.93633 -348.17681 0 1838100 -348.17795 -348.17795 -3.0916224 -21.005593 -22.608088 34.338814 -348.17795 0 1838200 -348.17846 -348.17846 8.8814208 10.224838 8.8042658 7.6151583 -348.17846 0 1838300 -348.17848 -348.17848 2.4040848 1.6965257 4.0929278 1.4228008 -348.17848 0 1838400 -348.17848 -348.17848 -0.48449328 -0.21521975 -0.4389615 -0.7992986 -348.17848 0 1838500 -348.17848 -348.17848 0.0068065117 0.050144923 0.055670545 -0.085395932 -348.17848 0 1838591 -348.17848 -348.17848 0.011639079 -0.0074915106 -0.0077467562 0.050155505 -348.17848 0 Loop time of 16.8265 on 1 procs for 499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.176811321 -348.178476029 -348.178476029 Force two-norm initial, final = 0.89499 8.42611e-05 Force max component initial, final = 0.592298 6.13926e-05 Final line search alpha, max atom move = 1 6.13926e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.178 | 15.178 | 15.178 | 0.0 | 90.20 Neigh | 0.52252 | 0.52252 | 0.52252 | 0.0 | 3.11 Comm | 0.26619 | 0.26619 | 0.26619 | 0.0 | 1.58 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.01 Other | | 0.8589 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 1838591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838591 -348.22859 -348.22859 -81.159904 409.27015 -308.84706 -343.90281 -348.22859 0 1838600 -348.22929 -348.22929 -100.68346 -190.24833 -234.29512 122.49306 -348.22929 0 1838700 -348.2295 -348.2295 2.0438102 -6.3969779 6.2252227 6.3031859 -348.2295 0 1838800 -348.2295 -348.2295 0.41874283 -0.15780683 -0.051426236 1.4654616 -348.2295 0 1838900 -348.2295 -348.2295 0.16517843 0.74353555 -0.51906876 0.27106849 -348.2295 0 1839000 -348.2295 -348.2295 -0.053259281 -0.039600521 -0.074549093 -0.045628229 -348.2295 0 1839100 -348.2295 -348.2295 -0.0051292615 -0.0073930589 -0.0085752321 0.00058050637 -348.2295 0 1839200 -348.2295 -348.2295 0.0003487251 0.0027809295 0.00029641916 -0.0020311733 -348.2295 0 1839300 -348.2295 -348.2295 4.7025493e-07 -3.3470628e-05 2.8353893e-05 6.5275001e-06 -348.2295 0 1839400 -348.2295 -348.2295 9.0272418e-09 5.473955e-08 -1.0185859e-07 7.420076e-08 -348.2295 0 1839405 -348.2295 -348.2295 -2.8228882e-09 1.8214212e-08 -5.035274e-09 -2.1647603e-08 -348.2295 0 Loop time of 27.2789 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.228586921 -348.229504596 -348.229504596 Force two-norm initial, final = 0.765861 4.24372e-11 Force max component initial, final = 0.50085 2.64937e-11 Final line search alpha, max atom move = 1 2.64937e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.913 | 24.913 | 24.913 | 0.0 | 91.33 Neigh | 0.85591 | 0.85591 | 0.85591 | 0.0 | 3.14 Comm | 0.42098 | 0.42098 | 0.42098 | 0.0 | 1.54 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.08 Other | | 1.066 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1839405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839405 -348.24888 -348.24888 -30.458443 347.33466 -303.4475 -135.26249 -348.24888 0 1839500 -348.24913 -348.24913 -1.1746693 -11.852467 3.6544996 4.67396 -348.24913 0 1839600 -348.24913 -348.24913 -1.4495014 -0.52987361 -0.74535645 -3.0732742 -348.24913 0 1839700 -348.24913 -348.24913 -0.84140076 0.49594882 -2.3278653 -0.69228579 -348.24913 0 1839800 -348.24913 -348.24913 -0.067730721 0.062733223 0.096065717 -0.3619911 -348.24913 0 1839900 -348.24913 -348.24913 -0.057290166 -0.065065739 -0.22903893 0.12223417 -348.24913 0 1839914 -348.24913 -348.24913 0.011246349 0.1050193 0.016670969 -0.087951219 -348.24913 0 Loop time of 17.0008 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.248882032 -348.24913352 -348.24913352 Force two-norm initial, final = 0.590695 0.000175311 Force max component initial, final = 0.425019 0.00012847 Final line search alpha, max atom move = 1 0.00012847 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.559 | 15.559 | 15.559 | 0.0 | 91.52 Neigh | 0.47462 | 0.47462 | 0.47462 | 0.0 | 2.79 Comm | 0.20713 | 0.20713 | 0.20713 | 0.0 | 1.22 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.0011318 | 0.0011318 | 0.0011318 | 0.0 | 0.01 Other | | 0.7584 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 1839914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839914 -348.22967 -348.22967 32.853037 255.49723 -282.46598 125.52786 -348.22967 0 1840000 -348.22987 -348.22987 -1.2416494 7.2652434 -4.6511246 -6.3390668 -348.22987 0 1840100 -348.22987 -348.22987 -0.11579065 -0.8872215 0.015370971 0.52447858 -348.22987 0 1840200 -348.22988 -348.22988 -1.3766233 0.38696217 -2.9510944 -1.5657378 -348.22988 0 1840300 -348.22988 -348.22988 0.081567 0.058720436 0.10404211 0.081938455 -348.22988 0 1840352 -348.22988 -348.22988 -0.017909835 -0.012967099 0.0078161002 -0.048578506 -348.22988 0 Loop time of 14.6143 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.229671618 -348.229875607 -348.229875607 Force two-norm initial, final = 0.493713 6.93305e-05 Force max component initial, final = 0.345631 5.94402e-05 Final line search alpha, max atom move = 1 5.94402e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.493 | 13.493 | 13.493 | 0.0 | 92.33 Neigh | 0.38613 | 0.38613 | 0.38613 | 0.0 | 2.64 Comm | 0.15123 | 0.15123 | 0.15123 | 0.0 | 1.03 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.01 Other | | 0.5825 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1840352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840352 -348.16772 -348.16772 102.41734 139.02311 -249.21719 417.44611 -348.16772 0 1840400 -348.16884 -348.16884 -16.052293 -23.252781 -17.739546 -7.1645535 -348.16884 0 1840500 -348.16889 -348.16889 -2.5064884 9.3199041 -13.455362 -3.3840073 -348.16889 0 1840600 -348.16889 -348.16889 0.4673265 -0.64680809 2.1851843 -0.13639676 -348.16889 0 1840700 -348.16889 -348.16889 -0.52546172 -0.064647929 -0.52528546 -0.98645176 -348.16889 0 1840800 -348.16889 -348.16889 -0.013258793 0.030365829 0.052184005 -0.12232621 -348.16889 0 1840833 -348.16889 -348.16889 -0.0033232897 -0.0084290795 -0.0019067981 0.00036600843 -348.16889 0 Loop time of 16.4104 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.167719911 -348.168890222 -348.168890222 Force two-norm initial, final = 0.637665 1.50059e-05 Force max component initial, final = 0.510812 1.03147e-05 Final line search alpha, max atom move = 1 1.03147e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.668 | 14.668 | 14.668 | 0.0 | 89.38 Neigh | 0.78472 | 0.78472 | 0.78472 | 0.0 | 4.78 Comm | 0.28243 | 0.28243 | 0.28243 | 0.0 | 1.72 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.01 Other | | 0.6741 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1840833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840833 -348.06582 -348.06582 169.54217 14.307881 -206.65022 700.96885 -348.06582 0 1840900 -348.06882 -348.06882 25.950439 55.283061 3.6821938 18.886062 -348.06882 0 1841000 -348.06888 -348.06888 1.1199716 5.2804329 2.1042408 -4.0247588 -348.06888 0 1841100 -348.06888 -348.06888 0.72203336 0.27331438 0.97521525 0.91757045 -348.06888 0 1841200 -348.06888 -348.06888 -0.040857281 -0.10093036 -0.061929311 0.040287829 -348.06888 0 1841300 -348.06888 -348.06888 -0.039921507 -0.06193342 -0.029664284 -0.028166817 -348.06888 0 1841400 -348.06888 -348.06888 -0.032346693 -0.0071816352 -0.00013489336 -0.08972355 -348.06888 0 1841402 -348.06888 -348.06888 0.022969529 0.0026759888 -0.0035356584 0.069768256 -348.06888 0 Loop time of 19.2878 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.065816526 -348.068880335 -348.068880335 Force two-norm initial, final = 0.929922 8.7131e-05 Force max component initial, final = 0.857838 8.53695e-05 Final line search alpha, max atom move = 1 8.53695e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.977 | 16.977 | 16.977 | 0.0 | 88.02 Neigh | 1.0576 | 1.0576 | 1.0576 | 0.0 | 5.48 Comm | 0.37228 | 0.37228 | 0.37228 | 0.0 | 1.93 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.01 Other | | 0.8794 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1841402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841402 -347.93204 -347.93204 224.92843 -105.28837 -161.55711 941.63077 -347.93204 0 1841500 -347.93733 -347.93733 -32.783263 -39.992247 -74.725436 16.367893 -347.93733 0 1841600 -347.93737 -347.93737 -2.6743146 -2.0955229 -4.2022788 -1.7251419 -347.93737 0 1841700 -347.93737 -347.93737 0.25314311 -0.67495862 1.5104528 -0.076064825 -347.93737 0 1841800 -347.93737 -347.93737 0.20159868 0.031340052 0.34033341 0.23312258 -347.93737 0 1841900 -347.93737 -347.93737 -0.15823821 -0.34884696 -0.12452397 -0.0013437037 -347.93737 0 1842000 -347.93737 -347.93737 -0.23969111 -0.29475197 -0.16890451 -0.25541686 -347.93737 0 1842100 -347.93737 -347.93737 0.24327353 0.06684439 0.28898798 0.37398823 -347.93737 0 1842200 -347.93737 -347.93737 -0.24919957 -0.078459336 -0.25238462 -0.41675476 -347.93737 0 1842300 -347.93737 -347.93737 0.083938766 0.10866767 0.096174259 0.046974369 -347.93737 0 1842360 -347.93737 -347.93737 -0.0048475229 -0.01412302 -0.013161038 0.012741489 -347.93737 0 Loop time of 31.7754 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 = -347.932040783 -347.937367311 -347.937367311 Force two-norm initial, final = 1.22419 3.0176e-05 Force max component initial, final = 1.15256 1.72931e-05 Final line search alpha, max atom move = 1 1.72931e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.242 | 29.242 | 29.242 | 0.0 | 92.03 Neigh | 0.88233 | 0.88233 | 0.88233 | 0.0 | 2.78 Comm | 0.38257 | 0.38257 | 0.38257 | 0.0 | 1.20 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.022505 | 0.022505 | 0.022505 | 0.0 | 0.07 Other | | 1.246 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1842360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842360 -347.77744 -347.77744 265.46194 -206.16049 -118.43659 1120.9829 -347.77744 0 1842400 -347.78429 -347.78429 1.8804347 11.809895 54.21192 -60.380511 -347.78429 0 1842500 -347.78468 -347.78468 3.2611099 2.5790108 18.109903 -10.905584 -347.78468 0 1842600 -347.78469 -347.78469 5.382233 5.1268412 2.9893479 8.0305098 -347.78469 0 1842700 -347.7847 -347.7847 1.5271297 0.69368982 2.5346084 1.353091 -347.7847 0 1842800 -347.7847 -347.7847 0.63233143 0.74155246 0.41038423 0.74505759 -347.7847 0 1842900 -347.7847 -347.7847 0.34282702 0.25504968 0.36696226 0.40646913 -347.7847 0 1843000 -347.7847 -347.7847 -0.12783763 -0.16783272 -0.14793429 -0.06774589 -347.7847 0 1843100 -347.7847 -347.7847 -0.010661679 -0.00052586582 -0.006561593 -0.024897577 -347.7847 0 1843200 -347.7847 -347.7847 -0.00019112617 -0.0036546706 0.0038394727 -0.00075818062 -347.7847 0 1843207 -347.7847 -347.7847 0.0012166992 -0.0092739876 0.0087468239 0.0041772613 -347.7847 0 Loop time of 28.564 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 = -347.777440661 -347.784697671 -347.784697671 Force two-norm initial, final = 1.45824 1.85384e-05 Force max component initial, final = 1.37241 1.13596e-05 Final line search alpha, max atom move = 1 1.13596e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.96 | 25.96 | 25.96 | 0.0 | 90.88 Neigh | 0.95304 | 0.95304 | 0.95304 | 0.0 | 3.34 Comm | 0.43783 | 0.43783 | 0.43783 | 0.0 | 1.53 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.08 Other | | 1.191 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 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 : 1843207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843207 -347.61347 -347.61347 287.28047 -277.06524 -80.912021 1219.8187 -347.61347 0 1843300 -347.62176 -347.62176 -1.3107255 -0.50447992 0.28987346 -3.7175699 -347.62176 0 1843400 -347.62181 -347.62181 0.30578258 -1.07085 1.0718883 0.91630952 -347.62181 0 1843500 -347.62181 -347.62181 0.82268182 2.0739674 0.43860208 -0.044524046 -347.62181 0 1843600 -347.62181 -347.62181 0.17802391 0.4582785 0.74447913 -0.66868591 -347.62181 0 1843700 -347.62181 -347.62181 0.0056365042 -0.028812389 -0.028262754 0.073984656 -347.62181 0 1843728 -347.62181 -347.62181 0.0065139362 0.015489177 -0.0084971885 0.01254982 -347.62181 0 Loop time of 17.7956 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 = -347.613470522 -347.621813867 -347.621813867 Force two-norm initial, final = 1.59382 4.47009e-05 Force max component initial, final = 1.49384 1.89791e-05 Final line search alpha, max atom move = 1 1.89791e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.915 | 15.915 | 15.915 | 0.0 | 89.43 Neigh | 0.85133 | 0.85133 | 0.85133 | 0.0 | 4.78 Comm | 0.2291 | 0.2291 | 0.2291 | 0.0 | 1.29 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.01 Other | | 0.7985 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 1843728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843728 -347.45021 -347.45021 289.81109 -322.8051 -51.948816 1244.1872 -347.45021 0 1843800 -347.45853 -347.45853 -17.411907 -27.87249 -13.316139 -11.047092 -347.45853 0 1843900 -347.45865 -347.45865 0.086040624 1.2403497 0.17033708 -1.1525649 -347.45865 0 1844000 -347.45865 -347.45865 0.15833903 0.25285139 0.29544213 -0.073276441 -347.45865 0 1844100 -347.45865 -347.45865 -0.1449809 -0.119778 -0.24296635 -0.072198339 -347.45865 0 1844200 -347.45865 -347.45865 -0.00035664986 0.0087970622 0.017764377 -0.027631389 -347.45865 0 1844281 -347.45865 -347.45865 0.0027612759 0.0084494637 0.0038665708 -0.0040322067 -347.45865 0 Loop time of 18.8817 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.450210407 -347.45865046 -347.45865046 Force two-norm initial, final = 1.6342 1.26287e-05 Force max component initial, final = 1.52418 1.03568e-05 Final line search alpha, max atom move = 1 1.03568e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.979 | 16.979 | 16.979 | 0.0 | 89.92 Neigh | 0.76037 | 0.76037 | 0.76037 | 0.0 | 4.03 Comm | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.42 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.8725 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52019 ave 52019 max 52019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52019 Ave neighs/atom = 448.44 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 : 1844281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844281 -347.29554 -347.29554 277.66549 -339.10261 -30.714865 1202.814 -347.29554 0 1844300 -347.30225 -347.30225 -2.3477892 -20.533218 14.688312 -1.1984615 -347.30225 0 1844400 -347.30325 -347.30325 4.4771784 22.780375 2.479671 -11.828511 -347.30325 0 1844500 -347.30325 -347.30325 -1.1469233 0.74851345 -1.1039835 -3.0852999 -347.30325 0 1844600 -347.30326 -347.30326 1.4373419 2.9194815 1.7801658 -0.38762152 -347.30326 0 1844700 -347.30326 -347.30326 -0.05337431 0.042447397 -0.22582565 0.023255319 -347.30326 0 1844800 -347.30326 -347.30326 0.029576602 0.058621075 0.026940639 0.0031680918 -347.30326 0 1844900 -347.30326 -347.30326 0.0054820606 -0.0065906231 -0.007104065 0.03014087 -347.30326 0 1845000 -347.30326 -347.30326 6.568414e-05 0.00030001202 -0.00021635227 0.00011339268 -347.30326 0 1845100 -347.30326 -347.30326 -5.9117052e-06 -7.4117992e-06 -4.4480211e-06 -5.8752952e-06 -347.30326 0 1845176 -347.30326 -347.30326 -1.3234171e-08 -7.7757992e-08 -7.773541e-09 4.5829021e-08 -347.30326 0 Loop time of 29.7836 on 1 procs for 895 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.295540871 -347.303255751 -347.303255751 Force two-norm initial, final = 1.58682 1.60337e-10 Force max component initial, final = 1.47399 9.5341e-11 Final line search alpha, max atom move = 1 9.5341e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.158 | 27.158 | 27.158 | 0.0 | 91.18 Neigh | 0.84937 | 0.84937 | 0.84937 | 0.0 | 2.85 Comm | 0.43776 | 0.43776 | 0.43776 | 0.0 | 1.47 Output | 0.016642 | 0.016642 | 0.016642 | 0.0 | 0.06 Modify | 0.0019453 | 0.0019453 | 0.0019453 | 0.0 | 0.01 Other | | 1.32 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1845176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845176 -347.15525 -347.15525 255.12695 -329.30251 -13.733228 1108.4166 -347.15525 0 1845200 -347.16106 -347.16106 -170.96456 -165.42247 -351.33478 3.8635609 -347.16106 0 1845300 -347.16169 -347.16169 -5.7594843 -2.0756862 -11.594328 -3.6084389 -347.16169 0 1845400 -347.16169 -347.16169 1.2303872 2.273768 0.18717199 1.2302215 -347.16169 0 1845500 -347.16169 -347.16169 1.335151 -0.086539136 2.2017785 1.8902137 -347.16169 0 1845600 -347.16169 -347.16169 -0.022349863 0.097421845 -0.055007769 -0.10946366 -347.16169 0 1845700 -347.16169 -347.16169 -0.041048441 -0.041653566 -0.032175792 -0.049315964 -347.16169 0 1845734 -347.16169 -347.16169 -0.0066605528 -0.016151721 -0.0080592583 0.004229321 -347.16169 0 Loop time of 18.8802 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.155247478 -347.161693522 -347.161693522 Force two-norm initial, final = 1.46706 2.99436e-05 Force max component initial, final = 1.35877 1.98098e-05 Final line search alpha, max atom move = 1 1.98098e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.065 | 17.065 | 17.065 | 0.0 | 90.39 Neigh | 0.62158 | 0.62158 | 0.62158 | 0.0 | 3.29 Comm | 0.29681 | 0.29681 | 0.29681 | 0.0 | 1.57 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.01 Other | | 0.895 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1845734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845734 -347.03337 -347.03337 223.39858 -300.06905 -5.2478219 975.51261 -347.03337 0 1845800 -347.03821 -347.03821 4.6022281 -8.2130899 10.063363 11.956412 -347.03821 0 1845900 -347.0383 -347.0383 0.73661204 -1.2531128 3.8556545 -0.39270555 -347.0383 0 1846000 -347.0383 -347.0383 -0.40593153 -0.088357704 -0.2499115 -0.8795254 -347.0383 0 1846100 -347.0383 -347.0383 -0.25577895 -0.17031457 -0.17341833 -0.42360397 -347.0383 0 1846198 -347.0383 -347.0383 -0.042001691 -0.042157339 -0.036215493 -0.047632242 -347.0383 0 Loop time of 15.8095 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.033370217 -347.038300139 -347.038300139 Force two-norm initial, final = 1.29419 0.000110647 Force max component initial, final = 1.19622 5.8404e-05 Final line search alpha, max atom move = 1 5.8404e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.905 | 13.905 | 13.905 | 0.0 | 87.95 Neigh | 0.80989 | 0.80989 | 0.80989 | 0.0 | 5.12 Comm | 0.29601 | 0.29601 | 0.29601 | 0.0 | 1.87 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.7972 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1846198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846198 -346.9326 -346.9326 185.61273 -256.63904 0.049758721 813.42749 -346.9326 0 1846200 -346.9329 -346.9329 103.67642 191.08379 150.22629 -30.280822 -346.9329 0 1846300 -346.936 -346.936 10.523684 6.2809954 17.50797 7.7820884 -346.936 0 1846400 -346.93601 -346.93601 1.2937421 0.54732863 2.7473635 0.58653399 -346.93601 0 1846500 -346.93601 -346.93601 -0.93465325 -0.56081585 -1.6072617 -0.63588222 -346.93601 0 1846600 -346.93601 -346.93601 0.47785684 0.75297568 0.1790025 0.50159233 -346.93601 0 1846700 -346.93601 -346.93601 -0.020845022 -0.016666069 -0.014866304 -0.031002692 -346.93601 0 1846790 -346.93601 -346.93601 -0.0056290302 -0.0046161811 0.017611894 -0.029882803 -346.93601 0 Loop time of 19.7447 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.932600575 -346.936007939 -346.936007939 Force two-norm initial, final = 1.08121 4.30819e-05 Force max component initial, final = 0.997747 3.66518e-05 Final line search alpha, max atom move = 1 3.66518e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 92.39 Neigh | 0.5267 | 0.5267 | 0.5267 | 0.0 | 2.67 Comm | 0.27633 | 0.27633 | 0.27633 | 0.0 | 1.40 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.01 Other | | 0.6978 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51940 ave 51940 max 51940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51940 Ave neighs/atom = 447.759 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 : 1846790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846790 -346.85466 -346.85466 144.44065 -202.26529 2.954194 632.63306 -346.85466 0 1846800 -346.85629 -346.85629 7.3944452 28.206874 -9.3584801 3.334942 -346.85629 0 1846900 -346.85672 -346.85672 2.8493889 5.3157701 4.1096332 -0.87723679 -346.85672 0 1847000 -346.85672 -346.85672 -0.87668445 -1.2814473 -0.030097794 -1.3185082 -346.85672 0 1847100 -346.85672 -346.85672 -0.010685921 0.59514028 0.33745437 -0.96465241 -346.85672 0 1847200 -346.85672 -346.85672 -0.13676887 -0.10517547 -0.44594103 0.14080987 -346.85672 0 1847300 -346.85672 -346.85672 -0.016740946 -0.022550866 0.00011633523 -0.027788308 -346.85672 0 1847400 -346.85672 -346.85672 -0.0185681 -0.017694089 -0.034915856 -0.0030943562 -346.85672 0 1847460 -346.85672 -346.85672 -0.0094487963 -0.011965827 -0.0088146153 -0.0075659466 -346.85672 0 Loop time of 22.4008 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.854661919 -346.856720334 -346.856720334 Force two-norm initial, final = 0.841773 2.45763e-05 Force max component initial, final = 0.776172 1.4685e-05 Final line search alpha, max atom move = 1 1.4685e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.622 | 20.622 | 20.622 | 0.0 | 92.06 Neigh | 0.64521 | 0.64521 | 0.64521 | 0.0 | 2.88 Comm | 0.29203 | 0.29203 | 0.29203 | 0.0 | 1.30 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.8395 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1847460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847460 -346.80062 -346.80062 101.05179 -140.44752 2.6880238 440.91487 -346.80062 0 1847500 -346.80157 -346.80157 27.241777 -8.6825133 73.873485 16.534358 -346.80157 0 1847600 -346.80162 -346.80162 1.4391908 3.3115979 0.026864006 0.97911042 -346.80162 0 1847700 -346.80163 -346.80163 1.6276523 3.2396897 1.6230848 0.0201824 -346.80163 0 1847800 -346.80163 -346.80163 -1.5217144 -2.0969954 -1.9446798 -0.52346813 -346.80163 0 1847900 -346.80163 -346.80163 0.0066513107 -0.052241133 0.080372536 -0.0081774714 -346.80163 0 1848000 -346.80163 -346.80163 -0.092487334 -0.072830821 -0.10487943 -0.099751751 -346.80163 0 1848100 -346.80163 -346.80163 -0.0020619982 -0.0052073592 -0.0065084324 0.005529797 -346.80163 0 1848111 -346.80163 -346.80163 -0.047674443 -0.012927969 -0.054557463 -0.075537897 -346.80163 0 Loop time of 21.7435 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.800620762 -346.801626774 -346.801626774 Force two-norm initial, final = 0.586495 0.000115599 Force max component initial, final = 0.541058 9.26919e-05 Final line search alpha, max atom move = 1 9.26919e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 90.95 Neigh | 0.60277 | 0.60277 | 0.60277 | 0.0 | 2.77 Comm | 0.41629 | 0.41629 | 0.41629 | 0.0 | 1.91 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.9462 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848111 -346.77109 -346.77109 53.336006 -79.333067 0.20887452 239.13221 -346.77109 0 1848200 -346.7714 -346.7714 -1.3566339 0.77245769 -1.5542928 -3.2880664 -346.7714 0 1848300 -346.7714 -346.7714 -0.37536503 -0.07850421 -0.77236841 -0.27522249 -346.7714 0 1848400 -346.7714 -346.7714 0.039805032 0.038840214 0.02044176 0.060133123 -346.7714 0 1848500 -346.7714 -346.7714 -0.036970448 -0.020523805 -0.052789314 -0.037598223 -346.7714 0 1848600 -346.7714 -346.7714 -0.030384514 -0.016070915 -0.047517729 -0.027564899 -346.7714 0 1848700 -346.7714 -346.7714 -0.022369547 -0.032235502 -0.019270836 -0.015602303 -346.7714 0 1848800 -346.7714 -346.7714 -0.005783322 -0.010651699 0.00052157443 -0.0072198414 -346.7714 0 1848900 -346.7714 -346.7714 0.00040741388 0.00046612863 0.00043156159 0.00032455142 -346.7714 0 1848963 -346.7714 -346.7714 -1.2803995e-07 3.0468446e-07 2.0103384e-06 -2.6991427e-06 -346.7714 0 Loop time of 27.8687 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.771090183 -346.771401693 -346.771401693 Force two-norm initial, final = 0.319764 4.633e-09 Force max component initial, final = 0.293485 3.31258e-09 Final line search alpha, max atom move = 1 3.31258e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.712 | 25.712 | 25.712 | 0.0 | 92.26 Neigh | 0.4956 | 0.4956 | 0.4956 | 0.0 | 1.78 Comm | 0.48402 | 0.48402 | 0.48402 | 0.0 | 1.74 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.062977 | 0.062977 | 0.062977 | 0.0 | 0.23 Other | | 1.114 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1848963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848963 -346.76634 -346.76634 9.2829607 -13.419646 0.70779074 40.560737 -346.76634 0 1849000 -346.76636 -346.76636 2.8114318 1.7277689 4.3915718 2.3149547 -346.76636 0 1849100 -346.76637 -346.76637 -0.33058533 0.46687768 -0.69146887 -0.76716481 -346.76637 0 1849200 -346.76637 -346.76637 1.0010729 0.14030439 0.27737421 2.58554 -346.76637 0 1849300 -346.76637 -346.76637 0.023616983 0.087524966 -0.071616036 0.054942018 -346.76637 0 1849400 -346.76637 -346.76637 -0.014603731 -0.0094404833 -0.016402968 -0.017967742 -346.76637 0 1849500 -346.76637 -346.76637 0.001823378 0.020433759 -0.013464639 -0.0014989862 -346.76637 0 1849600 -346.76637 -346.76637 -0.0005680702 0.0010562329 -0.0026901552 -7.0288246e-05 -346.76637 0 1849700 -346.76637 -346.76637 -8.882556e-07 0.00017023756 9.7254275e-05 -0.0002701566 -346.76637 0 1849800 -346.76637 -346.76637 8.2223113e-08 -4.3160559e-08 4.6019215e-08 2.4381068e-07 -346.76637 0 1849880 -346.76637 -346.76637 -2.2198074e-08 -3.3371878e-08 -1.0557811e-08 -2.2664533e-08 -346.76637 0 Loop time of 29.7291 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.766341752 -346.766366396 -346.766366396 Force two-norm initial, final = 0.0571912 5.53753e-11 Force max component initial, final = 0.0497835 4.09608e-11 Final line search alpha, max atom move = 1 4.09608e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.796 | 27.796 | 27.796 | 0.0 | 93.50 Neigh | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.52 Comm | 0.48196 | 0.48196 | 0.48196 | 0.0 | 1.62 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.07 Modify | 0.0019786 | 0.0019786 | 0.0019786 | 0.0 | 0.01 Other | | 1.273 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1849880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849880 -346.78639 -346.78639 -36.008625 51.605461 -0.87277289 -158.75856 -346.78639 0 1849900 -346.78651 -346.78651 4.2595018 6.345282 6.2733888 0.1598347 -346.78651 0 1850000 -346.78654 -346.78654 -0.58837464 -1.267755 -1.3390782 0.8417093 -346.78654 0 1850100 -346.78654 -346.78654 -0.15261543 -0.14607171 0.8693334 -1.181108 -346.78654 0 1850200 -346.78654 -346.78654 -0.55957555 -0.28234191 -0.069777508 -1.3266072 -346.78654 0 1850232 -346.78654 -346.78654 0.040822577 0.021454556 -0.00034693099 0.10136011 -346.78654 0 Loop time of 11.7607 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.786389858 -346.786536837 -346.786536837 Force two-norm initial, final = 0.212164 0.000182807 Force max component initial, final = 0.19486 0.00012441 Final line search alpha, max atom move = 1 0.00012441 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 90.62 Neigh | 0.36718 | 0.36718 | 0.36718 | 0.0 | 3.12 Comm | 0.22917 | 0.22917 | 0.22917 | 0.0 | 1.95 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.01 Other | | 0.5054 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1850232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850232 -346.83103 -346.83103 -79.532134 113.89367 -2.3025051 -350.18756 -346.83103 0 1850300 -346.83168 -346.83168 -8.4630807 -15.767499 -7.3417939 -2.2799488 -346.83168 0 1850400 -346.83169 -346.83169 -0.092621291 0.14836813 -0.57512966 0.14889765 -346.83169 0 1850500 -346.83169 -346.83169 -0.40958073 -1.0329271 -0.21908561 0.02327055 -346.83169 0 1850600 -346.83169 -346.83169 0.10540192 0.11831607 0.13080517 0.067084514 -346.83169 0 1850700 -346.83169 -346.83169 -0.010520904 0.02408148 -0.016880991 -0.038763203 -346.83169 0 1850800 -346.83169 -346.83169 0.015251778 -0.0073779298 -0.033835715 0.08696898 -346.83169 0 1850900 -346.83169 -346.83169 -0.0037692704 -0.0038403514 -0.0034238394 -0.0040436204 -346.83169 0 1850915 -346.83169 -346.83169 0.01535782 0.025943813 -0.020103072 0.040232718 -346.83169 0 Loop time of 22.5588 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.831025979 -346.831691624 -346.831691624 Force two-norm initial, final = 0.466804 6.38188e-05 Force max component initial, final = 0.429798 4.93802e-05 Final line search alpha, max atom move = 1 4.93802e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.743 | 20.743 | 20.743 | 0.0 | 91.95 Neigh | 0.55943 | 0.55943 | 0.55943 | 0.0 | 2.48 Comm | 0.36852 | 0.36852 | 0.36852 | 0.0 | 1.63 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.01 Other | | 0.8864 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850915 -346.89979 -346.89979 -122.59018 170.05562 -2.9890272 -534.83714 -346.89979 0 1851000 -346.90129 -346.90129 6.0641427 -5.6977189 13.205891 10.684256 -346.90129 0 1851100 -346.90134 -346.90134 -0.34067512 -0.42924046 -0.23194321 -0.36084169 -346.90134 0 1851200 -346.90134 -346.90134 0.95396671 -0.61226214 2.2181117 1.2560506 -346.90134 0 1851300 -346.90134 -346.90134 0.061466072 0.31930699 0.023326465 -0.15823523 -346.90134 0 1851400 -346.90134 -346.90134 0.047492815 0.055881758 -0.05936913 0.14596582 -346.90134 0 1851500 -346.90134 -346.90134 0.0034483847 0.015281599 0.0090560598 -0.013992504 -346.90134 0 1851600 -346.90134 -346.90134 -0.0011932203 -0.0014448348 -0.00047532572 -0.0016595005 -346.90134 0 1851700 -346.90134 -346.90134 -1.3138192e-07 -6.1345799e-07 -1.0063317e-06 1.2256439e-06 -346.90134 0 1851800 -346.90134 -346.90134 2.8202934e-09 -1.2322166e-09 5.6211276e-11 9.6368855e-09 -346.90134 0 1851878 -346.90134 -346.90134 7.9406453e-09 1.7678623e-08 -7.692608e-10 6.9125741e-09 -346.90134 0 Loop time of 32.1482 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.899792384 -346.90133928 -346.90133928 Force two-norm initial, final = 0.711181 2.663e-11 Force max component initial, final = 0.656353 2.16898e-11 Final line search alpha, max atom move = 1 2.16898e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.973 | 28.973 | 28.973 | 0.0 | 90.12 Neigh | 1.0586 | 1.0586 | 1.0586 | 0.0 | 3.29 Comm | 0.47889 | 0.47889 | 0.47889 | 0.0 | 1.49 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021312 | 0.0021312 | 0.0021312 | 0.0 | 0.01 Other | | 1.635 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 1851878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851878 -346.99178 -346.99178 -160.24094 223.76204 -0.8972495 -703.58762 -346.99178 0 1851900 -346.9942 -346.9942 -12.588436 -43.007505 8.8161917 -3.573995 -346.9942 0 1852000 -346.99448 -346.99448 8.1584188 -5.2397536 8.8310927 20.883917 -346.99448 0 1852100 -346.9945 -346.9945 3.0321719 4.6896113 2.8537391 1.5531652 -346.9945 0 1852200 -346.99451 -346.99451 1.6842205 1.199489 0.0079572074 3.8452154 -346.99451 0 1852300 -346.99451 -346.99451 0.01936726 0.054793979 0.076245407 -0.072937605 -346.99451 0 1852400 -346.99451 -346.99451 0.085862537 0.097330401 0.079726354 0.080530854 -346.99451 0 1852430 -346.99451 -346.99451 0.028960097 0.048304704 0.041711352 -0.0031357649 -346.99451 0 Loop time of 19.0952 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.991782687 -346.994505686 -346.994505686 Force two-norm initial, final = 0.935693 8.31081e-05 Force max component initial, final = 0.863297 5.92497e-05 Final line search alpha, max atom move = 1 5.92497e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.733 | 16.733 | 16.733 | 0.0 | 87.63 Neigh | 1.1635 | 1.1635 | 1.1635 | 0.0 | 6.09 Comm | 0.40708 | 0.40708 | 0.40708 | 0.0 | 2.13 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.7898 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852430 -347.10553 -347.10553 -195.08046 264.67265 3.8393623 -853.75338 -347.10553 0 1852500 -347.10957 -347.10957 -11.930914 21.412118 -11.492997 -45.711862 -347.10957 0 1852600 -347.10963 -347.10963 0.00084328776 2.0698918 0.25233015 -2.3196921 -347.10963 0 1852700 -347.10963 -347.10963 0.41460901 -0.66450875 1.1496868 0.75864897 -347.10963 0 1852800 -347.10963 -347.10963 0.56660074 -0.51141656 1.1988469 1.0123719 -347.10963 0 1852900 -347.10963 -347.10963 -0.17489398 -0.05757207 -0.41846666 -0.048643202 -347.10963 0 1853000 -347.10963 -347.10963 0.0010725969 -0.0052333673 -0.00079354736 0.0092447053 -347.10963 0 1853100 -347.10963 -347.10963 0.013873674 0.012582831 0.0093254586 0.019712733 -347.10963 0 1853200 -347.10963 -347.10963 -2.6216662e-06 -0.00011418516 -0.00010061438 0.00020693454 -347.10963 0 1853300 -347.10963 -347.10963 3.7267968e-07 4.6626943e-07 5.7415222e-07 7.7617407e-08 -347.10963 0 1853400 -347.10963 -347.10963 -1.4574037e-08 -4.0140171e-08 -1.3819937e-08 1.0237997e-08 -347.10963 0 1853453 -347.10963 -347.10963 1.2108343e-09 7.3881221e-10 1.6347976e-12 2.8920559e-09 -347.10963 0 Loop time of 33.9214 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.105530162 -347.109631006 -347.109631006 Force two-norm initial, final = 1.13324 4.40645e-12 Force max component initial, final = 1.04732 3.54802e-12 Final line search alpha, max atom move = 1 3.54802e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.272 | 31.272 | 31.272 | 0.0 | 92.19 Neigh | 0.71326 | 0.71326 | 0.71326 | 0.0 | 2.10 Comm | 0.66278 | 0.66278 | 0.66278 | 0.0 | 1.95 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 0.01 Other | | 1.27 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1853453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853453 -347.23871 -347.23871 -225.5296 294.90737 10.601787 -982.09796 -347.23871 0 1853500 -347.24403 -347.24403 28.255947 25.047598 28.140261 31.579982 -347.24403 0 1853600 -347.24424 -347.24424 -0.48242657 2.3711933 -8.8238213 5.0053483 -347.24424 0 1853700 -347.24424 -347.24424 -0.8311077 1.8001032 -0.82472756 -3.4686987 -347.24424 0 1853800 -347.24424 -347.24424 -0.70971088 -1.0423213 -0.45155869 -0.63525262 -347.24424 0 1853900 -347.24424 -347.24424 0.15300786 0.1393193 0.35108407 -0.031379778 -347.24424 0 1854000 -347.24424 -347.24424 -0.010954352 -0.061765801 -0.075758902 0.10466165 -347.24424 0 1854100 -347.24424 -347.24424 0.038294293 0.11652865 0.10494157 -0.10658734 -347.24424 0 1854200 -347.24424 -347.24424 0.00039268174 0.011897991 -0.0014656168 -0.0092543286 -347.24424 0 1854210 -347.24424 -347.24424 8.8903305e-06 -0.00063367987 -0.00030604396 0.00096639482 -347.24424 0 Loop time of 25.5705 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 = -347.238712447 -347.244242003 -347.244242003 Force two-norm initial, final = 1.30051 4.01956e-06 Force max component initial, final = 1.20444 1.1853e-06 Final line search alpha, max atom move = 1 1.1853e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.97 | 22.97 | 22.97 | 0.0 | 89.83 Neigh | 1.1078 | 1.1078 | 1.1078 | 0.0 | 4.33 Comm | 0.38477 | 0.38477 | 0.38477 | 0.0 | 1.50 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.01 Other | | 1.106 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1854210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854210 -347.3878 -347.3878 -248.68411 309.38942 21.715609 -1077.1574 -347.3878 0 1854300 -347.39457 -347.39457 -64.302083 -65.228174 -90.92888 -36.749196 -347.39457 0 1854400 -347.39462 -347.39462 1.7566843 2.3130362 1.0669146 1.890102 -347.39462 0 1854500 -347.39462 -347.39462 0.41914127 0.22578081 0.29372681 0.73791619 -347.39462 0 1854600 -347.39462 -347.39462 0.43565987 0.015011159 -0.085340542 1.377309 -347.39462 0 1854700 -347.39462 -347.39462 -0.056719384 -0.099639357 0.070431162 -0.14094996 -347.39462 0 1854800 -347.39462 -347.39462 0.026033972 0.04213497 -0.031441545 0.067408492 -347.39462 0 1854900 -347.39462 -347.39462 -0.00033371757 -0.00160291 0.00075177012 -0.00015001279 -347.39462 0 1855000 -347.39462 -347.39462 5.2750827e-08 -2.2181058e-06 -2.3268382e-06 4.7031964e-06 -347.39462 0 1855100 -347.39462 -347.39462 1.9759048e-08 -5.0501003e-08 1.4113703e-07 -3.135888e-08 -347.39462 0 1855136 -347.39462 -347.39462 4.1868639e-09 2.9815551e-08 2.8432301e-08 -4.568726e-08 -347.39462 0 Loop time of 30.8129 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.387803744 -347.394620173 -347.394620173 Force two-norm initial, final = 1.42224 7.72312e-11 Force max component initial, final = 1.32062 5.60206e-11 Final line search alpha, max atom move = 1 5.60206e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.939 | 27.939 | 27.939 | 0.0 | 90.67 Neigh | 0.96912 | 0.96912 | 0.96912 | 0.0 | 3.15 Comm | 0.49183 | 0.49183 | 0.49183 | 0.0 | 1.60 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.07 Other | | 1.39 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1855136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855136 -347.54773 -347.54773 -260.63996 305.10458 42.077517 -1129.102 -347.54773 0 1855200 -347.55523 -347.55523 -49.216567 -35.003003 -101.3344 -11.312296 -347.55523 0 1855300 -347.55542 -347.55542 -0.92423957 3.3687737 -2.2100391 -3.9314533 -347.55542 0 1855400 -347.55543 -347.55543 0.21231969 -0.24504414 1.5052157 -0.62321252 -347.55543 0 1855500 -347.55543 -347.55543 0.81130663 0.24114823 0.50689394 1.6858777 -347.55543 0 1855600 -347.55543 -347.55543 0.56869406 0.78730871 -0.011229833 0.93000329 -347.55543 0 1855700 -347.55543 -347.55543 -0.050531697 -0.61575927 0.010174899 0.45398928 -347.55543 0 1855800 -347.55543 -347.55543 0.16409729 0.047024655 0.16742838 0.27783882 -347.55543 0 1855900 -347.55543 -347.55543 0.0016543808 0.031059054 0.023176656 -0.049272567 -347.55543 0 1856000 -347.55543 -347.55543 0.010314748 0.0057284541 0.014790746 0.010425044 -347.55543 0 1856100 -347.55543 -347.55543 0.00016766261 -0.00042340516 0.00044724418 0.00047914881 -347.55543 0 1856200 -347.55543 -347.55543 -3.0872103e-07 -0.00036351229 0.00035139349 1.1192633e-05 -347.55543 0 1856300 -347.55543 -347.55543 1.3736327e-08 1.1514109e-07 -1.2581736e-07 5.1885247e-08 -347.55543 0 1856400 -347.55543 -347.55543 -2.9143793e-09 -1.514465e-09 -5.8845243e-09 -1.3441486e-09 -347.55543 0 1856408 -347.55543 -347.55543 1.3677814e-08 8.1545125e-09 1.0162751e-08 2.2716179e-08 -347.55543 0 Loop time of 42.3232 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.547729201 -347.555427314 -347.555427314 Force two-norm initial, final = 1.48599 3.27132e-11 Force max component initial, final = 1.38385 2.78456e-11 Final line search alpha, max atom move = 1 2.78456e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.771 | 38.771 | 38.771 | 0.0 | 91.61 Neigh | 1.1954 | 1.1954 | 1.1954 | 0.0 | 2.82 Comm | 0.5765 | 0.5765 | 0.5765 | 0.0 | 1.36 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.0028996 | 0.0028996 | 0.0028996 | 0.0 | 0.01 Other | | 1.776 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1856408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856408 -347.71149 -347.71149 -264.53418 274.81892 64.682699 -1133.1042 -347.71149 0 1856500 -347.71931 -347.71931 7.4330275 -19.13868 10.317018 31.120745 -347.71931 0 1856600 -347.71942 -347.71942 1.5617299 -2.6375594 -0.78327284 8.1060219 -347.71942 0 1856700 -347.71942 -347.71942 2.0352212 0.60609955 3.1591075 2.3404566 -347.71942 0 1856800 -347.71942 -347.71942 -1.542273 -2.1948086 -0.6715185 -1.7604918 -347.71942 0 1856900 -347.71942 -347.71942 -0.4801551 -0.24949714 -0.73991652 -0.45105164 -347.71942 0 1857000 -347.71942 -347.71942 -0.024254227 -0.0023642929 0.061307649 -0.13170604 -347.71942 0 1857100 -347.71942 -347.71942 0.063380454 0.082370249 0.095372146 0.012398968 -347.71942 0 1857200 -347.71942 -347.71942 0.014435151 0.015221936 0.010599187 0.017484328 -347.71942 0 1857300 -347.71942 -347.71942 -0.0011906616 0.00089331849 -0.0016816962 -0.0027836072 -347.71942 0 1857400 -347.71942 -347.71942 -8.122097e-06 -6.3474378e-05 1.4860116e-05 2.424797e-05 -347.71942 0 1857500 -347.71942 -347.71942 -7.4360995e-06 -1.4148505e-05 -1.4261545e-05 6.1017514e-06 -347.71942 0 1857543 -347.71942 -347.71942 -3.3058798e-09 -2.7081159e-08 8.0492316e-09 9.114288e-09 -347.71942 0 Loop time of 37.808 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.711485351 -347.719420249 -347.719420249 Force two-norm initial, final = 1.48376 4.77195e-11 Force max component initial, final = 1.38829 3.31615e-11 Final line search alpha, max atom move = 1 3.31615e-11 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.728 | 34.728 | 34.728 | 0.0 | 91.85 Neigh | 0.99773 | 0.99773 | 0.99773 | 0.0 | 2.64 Comm | 0.47044 | 0.47044 | 0.47044 | 0.0 | 1.24 Output | 0.020905 | 0.020905 | 0.020905 | 0.0 | 0.06 Modify | 0.022954 | 0.022954 | 0.022954 | 0.0 | 0.06 Other | | 1.568 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857543 -347.87005 -347.87005 -254.53428 219.12296 94.169206 -1076.895 -347.87005 0 1857600 -347.8771 -347.8771 48.380549 69.082616 65.084813 10.974218 -347.8771 0 1857700 -347.87737 -347.87737 -0.24188554 4.1339035 0.14252512 -5.0020852 -347.87737 0 1857800 -347.87737 -347.87737 -2.2605328 -2.5276242 -2.9963345 -1.2576396 -347.87737 0 1857900 -347.87737 -347.87737 -0.73246442 -0.33577229 -1.3447747 -0.51684631 -347.87737 0 1858000 -347.87737 -347.87737 -0.64734042 -0.84515936 0.83626553 -1.9331274 -347.87737 0 1858100 -347.87737 -347.87737 0.22383767 0.22592165 0.25438918 0.19120217 -347.87737 0 1858200 -347.87737 -347.87737 0.092009583 0.09318435 -0.0035872182 0.18643162 -347.87737 0 1858300 -347.87737 -347.87737 0.033744304 -0.022355329 -0.0050322799 0.12862052 -347.87737 0 1858400 -347.87737 -347.87737 0.010435967 -0.026257988 -0.067057701 0.12462359 -347.87737 0 1858500 -347.87737 -347.87737 0.046139179 0.014289747 0.013566817 0.11056097 -347.87737 0 1858545 -347.87737 -347.87737 -0.033713013 -0.062188254 -0.06724827 0.028297486 -347.87737 0 Loop time of 33.1687 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.870054294 -347.877372735 -347.877372735 Force two-norm initial, final = 1.40256 0.00011772 Force max component initial, final = 1.31898 8.23428e-05 Final line search alpha, max atom move = 1 8.23428e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.443 | 30.443 | 30.443 | 0.0 | 91.78 Neigh | 0.78597 | 0.78597 | 0.78597 | 0.0 | 2.37 Comm | 0.6186 | 0.6186 | 0.6186 | 0.0 | 1.86 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.07 Other | | 1.298 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 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 : 1858545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858545 -348.01274 -348.01274 -228.25208 137.73615 132.29505 -954.78745 -348.01274 0 1858600 -348.01834 -348.01834 -23.717499 -90.682647 -20.084069 39.614219 -348.01834 0 1858700 -348.01859 -348.01859 -4.8499181 5.4532579 -2.7279667 -17.275045 -348.01859 0 1858800 -348.01859 -348.01859 -1.795273 -2.6354412 -1.7364681 -1.0139097 -348.01859 0 1858900 -348.0186 -348.0186 -0.29908042 -0.32187563 -0.33292937 -0.24243627 -348.0186 0 1859000 -348.0186 -348.0186 -0.0248241 -0.0086853772 -0.053392547 -0.012394377 -348.0186 0 1859100 -348.0186 -348.0186 0.004873183 -0.00089172025 0.18836562 -0.17285436 -348.0186 0 1859144 -348.0186 -348.0186 -0.017230389 -0.099908358 -0.046757101 0.094974293 -348.0186 0 Loop time of 21.2412 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.012741836 -348.018595593 -348.018595593 Force two-norm initial, final = 1.2389 0.000184599 Force max component initial, final = 1.16907 0.000122279 Final line search alpha, max atom move = 1 0.000122279 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.341 | 18.341 | 18.341 | 0.0 | 86.35 Neigh | 1.5566 | 1.5566 | 1.5566 | 0.0 | 7.33 Comm | 0.38871 | 0.38871 | 0.38871 | 0.0 | 1.83 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.9531 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 180 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 : 1859144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859144 -348.12845 -348.12845 -182.45229 34.123908 177.51831 -758.99909 -348.12845 0 1859200 -348.13209 -348.13209 20.681156 -31.893026 60.411836 33.524658 -348.13209 0 1859300 -348.13224 -348.13224 -1.9639688 -2.3179782 1.2878371 -4.8617654 -348.13224 0 1859400 -348.13224 -348.13224 0.35673223 0.25324352 0.34723396 0.46971919 -348.13224 0 1859500 -348.13224 -348.13224 0.058772667 -0.3739844 0.47748828 0.072814116 -348.13224 0 1859600 -348.13224 -348.13224 0.071197636 0.3517119 -0.10113101 -0.036987975 -348.13224 0 1859700 -348.13224 -348.13224 -0.12981263 -0.036869191 -0.16605091 -0.1865178 -348.13224 0 1859800 -348.13224 -348.13224 -0.070550075 -0.1051675 -0.19311995 0.086637227 -348.13224 0 1859848 -348.13224 -348.13224 -0.0024380839 0.080923004 -0.043870261 -0.044366995 -348.13224 0 Loop time of 23.5433 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.128448498 -348.132240146 -348.132240146 Force two-norm initial, final = 0.993061 0.000127061 Force max component initial, final = 0.929104 9.90308e-05 Final line search alpha, max atom move = 1 9.90308e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 90.15 Neigh | 0.88568 | 0.88568 | 0.88568 | 0.0 | 3.76 Comm | 0.48431 | 0.48431 | 0.48431 | 0.0 | 2.06 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.09 Other | | 0.9264 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52108 ave 52108 max 52108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52108 Ave neighs/atom = 449.207 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 : 1859848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859848 -348.2076 -348.2076 -125.00969 -85.309589 222.95703 -512.67651 -348.2076 0 1859900 -348.20923 -348.20923 -4.5970271 6.9401491 3.9414887 -24.672719 -348.20923 0 1860000 -348.20937 -348.20937 7.1257727 22.378302 -20.11966 19.118676 -348.20937 0 1860100 -348.20938 -348.20938 -0.89966514 -1.8818786 0.17613914 -0.99325595 -348.20938 0 1860200 -348.20938 -348.20938 -0.050434073 0.16211761 -0.27835087 -0.035068956 -348.20938 0 1860300 -348.20938 -348.20938 0.20700589 0.32626628 -0.40973248 0.70448387 -348.20938 0 1860400 -348.20938 -348.20938 0.12983316 0.24650975 0.20039642 -0.057406696 -348.20938 0 1860500 -348.20938 -348.20938 -0.11603784 -0.086910666 -0.13610661 -0.12509625 -348.20938 0 1860600 -348.20938 -348.20938 0.058222347 0.051208298 0.049161466 0.074297276 -348.20938 0 1860700 -348.20938 -348.20938 -0.0059592257 -0.0058503854 -0.005881405 -0.0061458867 -348.20938 0 1860722 -348.20938 -348.20938 -0.017681235 -0.022987745 -0.024914288 -0.0051416713 -348.20938 0 Loop time of 29.7296 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.207600978 -348.209381909 -348.209381909 Force two-norm initial, final = 0.71685 4.38806e-05 Force max component initial, final = 0.627447 3.04836e-05 Final line search alpha, max atom move = 1 3.04836e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.781 | 26.781 | 26.781 | 0.0 | 90.08 Neigh | 1.2424 | 1.2424 | 1.2424 | 0.0 | 4.18 Comm | 0.42305 | 0.42305 | 0.42305 | 0.0 | 1.42 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.07 Other | | 1.26 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 142 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 : 1860722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860722 -348.24478 -348.24478 -59.332259 -205.85202 264.74088 -236.88564 -348.24478 0 1860800 -348.24522 -348.24522 -12.007109 -2.3590952 -10.556258 -23.105974 -348.24522 0 1860900 -348.24523 -348.24523 2.5720569 2.791775 -0.18181037 5.106206 -348.24523 0 1861000 -348.24523 -348.24523 -1.0367979 -2.7330876 0.41773442 -0.79504047 -348.24523 0 1861100 -348.24523 -348.24523 -0.26192222 0.01501038 -0.070966367 -0.72981068 -348.24523 0 1861200 -348.24523 -348.24523 0.12597318 0.071047869 0.085215049 0.22165662 -348.24523 0 1861300 -348.24523 -348.24523 0.0060886159 0.035317882 -0.00015661972 -0.016895415 -348.24523 0 1861400 -348.24523 -348.24523 -0.041966897 -0.034361757 -0.025243065 -0.06629587 -348.24523 0 1861496 -348.24523 -348.24523 -9.93291e-06 -0.00044285411 0.00030532782 0.00010772756 -348.24523 0 Loop time of 25.7743 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.244775224 -348.245227998 -348.245227998 Force two-norm initial, final = 0.510498 7.12075e-07 Force max component initial, final = 0.323964 5.41962e-07 Final line search alpha, max atom move = 1 5.41962e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.464 | 23.464 | 23.464 | 0.0 | 91.04 Neigh | 0.65025 | 0.65025 | 0.65025 | 0.0 | 2.52 Comm | 0.49251 | 0.49251 | 0.49251 | 0.0 | 1.91 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.09 Other | | 1.145 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1861496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861496 -348.24033 -348.24033 7.7027471 -314.415 297.41049 40.112754 -348.24033 0 1861500 -348.24042 -348.24042 21.653672 -46.726253 94.224805 17.462464 -348.24042 0 1861600 -348.24046 -348.24046 2.9040525 0.85017234 3.6066464 4.2553387 -348.24046 0 1861700 -348.24046 -348.24046 0.45814591 -0.94303187 1.4076937 0.90977592 -348.24046 0 1861800 -348.24046 -348.24046 0.11663205 0.63777872 0.16801273 -0.45589531 -348.24046 0 1861900 -348.24046 -348.24046 -0.12550566 -0.062953718 -0.092247286 -0.22131598 -348.24046 0 1862000 -348.24046 -348.24046 0.060657555 0.053181026 0.083678796 0.045112844 -348.24046 0 1862100 -348.24046 -348.24046 0.011453288 0.026815802 0.010443533 -0.0028994692 -348.24046 0 1862200 -348.24046 -348.24046 0.00062679774 0.022259543 -0.027302943 0.0069237934 -348.24046 0 1862242 -348.24046 -348.24046 0.08646613 0.10130745 0.076681712 0.081409232 -348.24046 0 Loop time of 24.0962 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.240326815 -348.240458232 -348.240458232 Force two-norm initial, final = 0.532703 0.000186199 Force max component initial, final = 0.384727 0.000123992 Final line search alpha, max atom move = 1 0.000123992 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.441 | 22.441 | 22.441 | 0.0 | 93.13 Neigh | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.75 Comm | 0.4923 | 0.4923 | 0.4923 | 0.0 | 2.04 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.02207 | 0.02207 | 0.02207 | 0.0 | 0.09 Other | | 0.9588 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862242 -348.20029 -348.20029 63.432519 -398.62384 314.65161 274.26979 -348.20029 0 1862300 -348.2009 -348.2009 -10.973995 -8.3533029 -34.574495 10.005813 -348.2009 0 1862400 -348.20091 -348.20091 0.76335289 3.1327251 0.099120778 -0.94178725 -348.20091 0 1862500 -348.20091 -348.20091 0.43132995 0.27381955 0.3460749 0.67409541 -348.20091 0 1862600 -348.20091 -348.20091 -0.02646752 -0.10319374 -0.070906571 0.09469775 -348.20091 0 1862700 -348.20091 -348.20091 -0.011849577 -0.020726787 -0.013158568 -0.0016633766 -348.20091 0 1862800 -348.20091 -348.20091 0.0011618328 0.00099548903 0.0013122319 0.0011777775 -348.20091 0 1862900 -348.20091 -348.20091 -6.6472386e-05 -0.00026735224 -0.0001579543 0.00022588938 -348.20091 0 1863000 -348.20091 -348.20091 7.2696989e-05 6.4328843e-05 7.5272206e-05 7.8489917e-05 -348.20091 0 1863100 -348.20091 -348.20091 1.0097199e-09 -1.4168263e-09 9.8018953e-10 3.4657965e-09 -348.20091 0 1863200 -348.20091 -348.20091 -6.2818163e-09 -2.7117695e-09 -1.0035213e-08 -6.098466e-09 -348.20091 0 1863250 -348.20091 -348.20091 -5.9074468e-09 -1.3079001e-08 -1.7535581e-09 -2.8897816e-09 -348.20091 0 Loop time of 33.9286 on 1 procs for 1008 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 = -348.200286532 -348.200908715 -348.200908715 Force two-norm initial, final = 0.713561 1.71157e-11 Force max component initial, final = 0.487771 1.60098e-11 Final line search alpha, max atom move = 1 1.60098e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.594 | 31.594 | 31.594 | 0.0 | 93.12 Neigh | 0.38023 | 0.38023 | 0.38023 | 0.0 | 1.12 Comm | 0.46064 | 0.46064 | 0.46064 | 0.0 | 1.36 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.04362 | 0.04362 | 0.04362 | 0.0 | 0.13 Other | | 1.45 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 1863250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863250 -348.13448 -348.13448 107.141 -446.98118 315.16977 453.23441 -348.13448 0 1863300 -348.13586 -348.13586 -3.8888975 -3.3940857 -11.681404 3.4087974 -348.13586 0 1863400 -348.1359 -348.1359 -0.099199198 -0.36962243 -2.1465943 2.2186191 -348.1359 0 1863500 -348.1359 -348.1359 0.57491034 0.85127513 0.17400811 0.69944777 -348.1359 0 1863600 -348.1359 -348.1359 0.4455888 0.71893498 0.64886008 -0.031028659 -348.1359 0 1863700 -348.1359 -348.1359 0.029852033 -0.042913884 0.0095622544 0.12290773 -348.1359 0 1863800 -348.1359 -348.1359 0.097919895 0.083564057 0.063063013 0.14713262 -348.1359 0 1863900 -348.1359 -348.1359 -0.00071587528 0.0022872136 0.0013826543 -0.0058174938 -348.1359 0 1864000 -348.1359 -348.1359 1.649071e-05 8.2239304e-06 1.3895399e-05 2.73528e-05 -348.1359 0 1864088 -348.1359 -348.1359 -7.755663e-08 -1.095734e-07 -9.7456404e-08 -2.5640088e-08 -348.1359 0 Loop time of 29.3253 on 1 procs for 838 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 = -348.134477444 -348.135904835 -348.135904835 Force two-norm initial, final = 0.884637 2.4284e-10 Force max component initial, final = 0.55463 1.34145e-10 Final line search alpha, max atom move = 1 1.34145e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.706 | 26.706 | 26.706 | 0.0 | 91.07 Neigh | 0.84699 | 0.84699 | 0.84699 | 0.0 | 2.89 Comm | 0.5003 | 0.5003 | 0.5003 | 0.0 | 1.71 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.08 Other | | 1.25 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1864088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864088 -348.20553 -348.20553 -115.50426 1.1077865 125.50382 -473.12439 -348.20553 0 1864100 -348.20671 -348.20671 -15.484399 -5.3031985 -10.918114 -30.231884 -348.20671 0 1864200 -348.207 -348.207 14.488434 14.429375 12.122596 16.91333 -348.207 0 1864300 -348.20701 -348.20701 -0.35486069 -0.3381388 -0.71151685 -0.01492641 -348.20701 0 1864400 -348.20701 -348.20701 -0.063916488 -0.55833724 0.54221196 -0.17562418 -348.20701 0 1864500 -348.20701 -348.20701 0.044834881 0.029481972 0.13541742 -0.030394744 -348.20701 0 1864600 -348.20701 -348.20701 -0.014652379 0.0048097477 -0.071031518 0.022264632 -348.20701 0 1864700 -348.20701 -348.20701 0.014117166 -0.011635616 0.026949454 0.02703766 -348.20701 0 1864800 -348.20701 -348.20701 -0.0086355062 -0.019294063 0.024750097 -0.031362553 -348.20701 0 1864900 -348.20701 -348.20701 0.0020944646 0.0041664811 0.00078793138 0.0013289814 -348.20701 0 1865000 -348.20701 -348.20701 -0.00014229973 -0.0026486836 -5.1879513e-05 0.002273664 -348.20701 0 1865100 -348.20701 -348.20701 -0.0004299674 0.0013991504 0.0015074699 -0.0041965224 -348.20701 0 1865200 -348.20701 -348.20701 -5.4941442e-05 -5.4864765e-05 -5.5183492e-05 -5.4776069e-05 -348.20701 0 1865277 -348.20701 -348.20701 2.0794139e-07 3.3275755e-07 1.4117112e-07 1.4989551e-07 -348.20701 0 Loop time of 41.2042 on 1 procs for 1189 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 = -348.205526094 -348.207005685 -348.207005685 Force two-norm initial, final = 0.622903 5.12604e-10 Force max component initial, final = 0.579033 4.07196e-10 Final line search alpha, max atom move = 1 4.07196e-10 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.466 | 37.466 | 37.466 | 0.0 | 90.93 Neigh | 0.71619 | 0.71619 | 0.71619 | 0.0 | 1.74 Comm | 0.81835 | 0.81835 | 0.81835 | 0.0 | 1.99 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0028768 | 0.0028768 | 0.0028768 | 0.0 | 0.01 Other | | 2.2 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865277 -348.13443 -348.13443 118.41646 -474.74882 338.06527 491.93293 -348.13443 0 1865300 -348.13594 -348.13594 -20.833379 18.512176 -63.974418 -17.037894 -348.13594 0 1865400 -348.13608 -348.13608 -0.75637848 -0.7800569 -1.3076928 -0.18138573 -348.13608 0 1865500 -348.13608 -348.13608 -0.35293218 -1.8299682 -0.11294554 0.88411724 -348.13608 0 1865600 -348.13608 -348.13608 0.10418537 -0.057086848 0.25688935 0.11275362 -348.13608 0 1865700 -348.13608 -348.13608 -0.013396602 0.10822378 -0.022705381 -0.12570821 -348.13608 0 1865800 -348.13608 -348.13608 0.0030176258 0.0019073788 -0.0096192279 0.016764727 -348.13608 0 1865874 -348.13608 -348.13608 0.012801737 -0.0066783914 0.0098986963 0.035184908 -348.13608 0 Loop time of 20.9356 on 1 procs for 597 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 = -348.134426622 -348.136083884 -348.136083884 Force two-norm initial, final = 0.950169 5.81832e-05 Force max component initial, final = 0.601978 4.30513e-05 Final line search alpha, max atom move = 1 4.30513e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.261 | 19.261 | 19.261 | 0.0 | 92.00 Neigh | 0.42899 | 0.42899 | 0.42899 | 0.0 | 2.05 Comm | 0.44262 | 0.44262 | 0.44262 | 0.0 | 2.11 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.8011 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1865874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865874 -348.05629 -348.05629 131.64282 -454.49963 306.03627 543.39182 -348.05629 0 1865900 -348.05805 -348.05805 2.5606052 -34.475789 45.487785 -3.33018 -348.05805 0 1866000 -348.05821 -348.05821 1.913054 -11.581401 4.0837254 13.236838 -348.05821 0 1866100 -348.05822 -348.05822 0.16101596 -0.049166839 -0.76371805 1.2959328 -348.05822 0 1866200 -348.05822 -348.05822 -0.16293605 -0.11400612 -0.52161669 0.14681467 -348.05822 0 1866300 -348.05822 -348.05822 -0.029489257 -0.10463549 0.10463969 -0.088471974 -348.05822 0 1866400 -348.05822 -348.05822 0.023088214 -0.033874048 0.036918997 0.066219691 -348.05822 0 1866500 -348.05822 -348.05822 0.020266318 0.072454836 -0.049309802 0.037653922 -348.05822 0 1866600 -348.05822 -348.05822 0.038462157 0.055248881 0.044779799 0.015357791 -348.05822 0 1866700 -348.05822 -348.05822 0.0033077709 0.0078359974 0.0071885506 -0.0051012353 -348.05822 0 1866800 -348.05822 -348.05822 -0.0093605947 -0.0050578161 -0.0075590303 -0.015464938 -348.05822 0 1866900 -348.05822 -348.05822 0.0047744276 0.011868586 -0.00032385231 0.0027785493 -348.05822 0 1867000 -348.05822 -348.05822 -5.1162493e-07 2.2382076e-05 -2.3415157e-05 -5.0179423e-07 -348.05822 0 1867049 -348.05822 -348.05822 -3.7500824e-07 -6.8504493e-07 -4.9430354e-07 5.4323746e-08 -348.05822 0 Loop time of 41.1656 on 1 procs for 1175 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 = -348.056289228 -348.058219241 -348.058219241 Force two-norm initial, final = 0.964522 1.10662e-09 Force max component initial, final = 0.665029 8.38761e-10 Final line search alpha, max atom move = 1 8.38761e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38 | 38 | 38 | 0.0 | 92.31 Neigh | 0.80124 | 0.80124 | 0.80124 | 0.0 | 1.95 Comm | 0.67635 | 0.67635 | 0.67635 | 0.0 | 1.64 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.023396 | 0.023396 | 0.023396 | 0.0 | 0.06 Other | | 1.664 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 1867049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867049 -347.98062 -347.98062 130.33521 -405.91417 263.34054 533.57924 -347.98062 0 1867100 -347.98237 -347.98237 -17.859889 -33.418695 -9.3545682 -10.806403 -347.98237 0 1867200 -347.98242 -347.98242 -0.36677598 -0.0020572528 -1.0167605 -0.081510218 -347.98242 0 1867300 -347.98242 -347.98242 -0.080571394 0.019132172 0.039328663 -0.30017502 -347.98242 0 1867400 -347.98242 -347.98242 0.0081511904 0.0060827175 0.015458415 0.002912439 -347.98242 0 1867500 -347.98242 -347.98242 -0.0083158787 -0.0083241698 -0.014329279 -0.0022941875 -347.98242 0 1867600 -347.98242 -347.98242 0.0019217528 -0.0021892884 0.0033975654 0.0045569814 -347.98242 0 1867700 -347.98242 -347.98242 0.0004997399 0.00026503574 0.0010616754 0.00017250853 -347.98242 0 1867717 -347.98242 -347.98242 -0.0009306011 0.00054589662 -0.00045644834 -0.0028812516 -347.98242 0 Loop time of 23.4268 on 1 procs for 668 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 = -347.980622744 -347.982424451 -347.982424451 Force two-norm initial, final = 0.902061 3.68175e-06 Force max component initial, final = 0.653109 3.52635e-06 Final line search alpha, max atom move = 1 3.52635e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 91.83 Neigh | 0.52765 | 0.52765 | 0.52765 | 0.0 | 2.25 Comm | 0.28337 | 0.28337 | 0.28337 | 0.0 | 1.21 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.00 Modify | 0.001545 | 0.001545 | 0.001545 | 0.0 | 0.01 Other | | 1.101 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1867717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867717 -347.91442 -347.91442 115.28349 -337.87001 212.7876 470.93289 -347.91442 0 1867800 -347.91578 -347.91578 4.310796 4.3556312 3.0460596 5.5306972 -347.91578 0 1867900 -347.9158 -347.9158 0.54674805 0.37433638 0.59496777 0.67093999 -347.9158 0 1868000 -347.9158 -347.9158 0.17244145 0.47205936 0.44403192 -0.39876694 -347.9158 0 1868100 -347.9158 -347.9158 -0.05136086 -0.01471013 -0.039217176 -0.10015528 -347.9158 0 1868200 -347.9158 -347.9158 -0.033678218 -0.0031380988 -0.022149292 -0.075747262 -347.9158 0 1868300 -347.9158 -347.9158 0.032586201 0.027073626 0.028631791 0.042053187 -347.9158 0 1868400 -347.9158 -347.9158 0.028369505 0.026300914 0.03187144 0.02693616 -347.9158 0 1868500 -347.9158 -347.9158 -0.0045807245 0.0012334244 -0.0084295535 -0.0065460445 -347.9158 0 1868600 -347.9158 -347.9158 -5.8403869e-07 -5.6998382e-05 5.2765493e-05 2.4807727e-06 -347.9158 0 1868700 -347.9158 -347.9158 3.2611704e-07 4.9882469e-07 1.876683e-07 2.9185813e-07 -347.9158 0 1868765 -347.9158 -347.9158 3.1996669e-07 7.6322684e-07 -6.1575106e-08 2.5824833e-07 -347.9158 0 Loop time of 36.2338 on 1 procs for 1048 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 = -347.914416686 -347.915795956 -347.915795956 Force two-norm initial, final = 0.774208 1.00848e-09 Force max component initial, final = 0.576509 9.3464e-10 Final line search alpha, max atom move = 1 9.3464e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.564 | 33.564 | 33.564 | 0.0 | 92.63 Neigh | 0.68241 | 0.68241 | 0.68241 | 0.0 | 1.88 Comm | 0.4776 | 0.4776 | 0.4776 | 0.0 | 1.32 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0023718 | 0.0023718 | 0.0023718 | 0.0 | 0.01 Other | | 1.507 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1868765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868765 -347.86271 -347.86271 90.648911 -255.09668 157.74057 369.30284 -347.86271 0 1868800 -347.86351 -347.86351 -14.435507 -37.460342 6.4413864 -12.287565 -347.86351 0 1868900 -347.86356 -347.86356 0.15890317 -0.74468561 -3.4744814 4.6958765 -347.86356 0 1869000 -347.86356 -347.86356 0.17416619 1.3217753 -0.10926035 -0.69001638 -347.86356 0 1869100 -347.86356 -347.86356 0.46025924 0.22856665 0.14625223 1.0059588 -347.86356 0 1869200 -347.86356 -347.86356 -0.14470029 -0.058220432 -0.11455975 -0.2613207 -347.86356 0 1869300 -347.86356 -347.86356 0.038491924 -0.16131742 0.22154547 0.055247726 -347.86356 0 1869400 -347.86356 -347.86356 0.10927562 -0.013656262 0.13916128 0.20232184 -347.86356 0 1869500 -347.86356 -347.86356 -0.0011342048 0.001387923 -0.0080932613 0.0033027238 -347.86356 0 Loop time of 25.7044 on 1 procs for 735 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 = -347.862713574 -347.863560321 -347.863560321 Force two-norm initial, final = 0.597123 1.30849e-05 Force max component initial, final = 0.452152 9.90885e-06 Final line search alpha, max atom move = 1 9.90885e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 91.78 Neigh | 0.527 | 0.527 | 0.527 | 0.0 | 2.05 Comm | 0.45478 | 0.45478 | 0.45478 | 0.0 | 1.77 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 1.128 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52099 ave 52099 max 52099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52099 Ave neighs/atom = 449.129 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 : 1869500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869500 -347.82889 -347.82889 60.188055 -163.76841 99.817211 244.51537 -347.82889 0 1869600 -347.82926 -347.82926 -2.5029076 -4.8222416 1.4483011 -4.1347824 -347.82926 0 1869700 -347.82926 -347.82926 -0.96438496 -0.3997611 0.38897747 -2.8823713 -347.82926 0 1869800 -347.82926 -347.82926 -1.0132392 -1.6454465 -1.4970189 0.10274777 -347.82926 0 1869900 -347.82926 -347.82926 -0.24100433 -0.58592922 -0.97922466 0.8421409 -347.82926 0 1870000 -347.82926 -347.82926 0.10920716 0.19916243 0.12514052 0.0033185287 -347.82926 0 1870100 -347.82926 -347.82926 -0.0024250258 0.028331411 0.027250817 -0.062857306 -347.82926 0 1870127 -347.82926 -347.82926 -0.02743244 -0.03150656 -0.043637399 -0.0071533606 -347.82926 0 Loop time of 21.8255 on 1 procs for 627 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 = -347.828894654 -347.829264274 -347.829264274 Force two-norm initial, final = 0.390274 6.69319e-05 Force max component initial, final = 0.299396 5.34322e-05 Final line search alpha, max atom move = 1 5.34322e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 92.42 Neigh | 0.42979 | 0.42979 | 0.42979 | 0.0 | 1.97 Comm | 0.26691 | 0.26691 | 0.26691 | 0.0 | 1.22 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.00 Modify | 0.017807 | 0.017807 | 0.017807 | 0.0 | 0.08 Other | | 0.9403 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1870127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870127 -347.81491 -347.81491 23.59506 -65.831553 39.29211 97.324622 -347.81491 0 1870200 -347.81498 -347.81498 0.76985403 0.87214937 1.3657845 0.071628231 -347.81498 0 1870300 -347.81498 -347.81498 -0.44125342 0.079772775 0.17333684 -1.5768699 -347.81498 0 1870400 -347.81498 -347.81498 0.31754257 0.12641051 0.2465118 0.57970541 -347.81498 0 1870500 -347.81498 -347.81498 -0.0025419959 -0.0011242599 0.021888086 -0.028389814 -347.81498 0 1870600 -347.81498 -347.81498 -8.6988788e-06 -0.0010937086 -0.00062733447 0.0016949464 -347.81498 0 1870603 -347.81498 -347.81498 0.0087303537 0.0071408205 0.0059743426 0.013075898 -347.81498 0 Loop time of 16.5156 on 1 procs for 476 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 = -347.814907325 -347.814978471 -347.814978471 Force two-norm initial, final = 0.15649 1.97903e-05 Force max component initial, final = 0.119177 1.60115e-05 Final line search alpha, max atom move = 1 1.60115e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.232 | 15.232 | 15.232 | 0.0 | 92.23 Neigh | 0.23422 | 0.23422 | 0.23422 | 0.0 | 1.42 Comm | 0.31764 | 0.31764 | 0.31764 | 0.0 | 1.92 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.01 Other | | 0.7306 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1870603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870603 -347.82155 -347.82155 -9.9340943 30.906899 -17.817692 -42.89149 -347.82155 0 1870700 -347.82158 -347.82158 0.34593413 -0.57584156 3.2315951 -1.6179512 -347.82158 0 1870800 -347.82158 -347.82158 1.7453363 0.83295288 1.6469108 2.7561451 -347.82158 0 1870900 -347.82158 -347.82158 0.11602016 0.42239181 0.89890113 -0.97323246 -347.82158 0 1871000 -347.82158 -347.82158 0.12960223 0.24843201 0.11431336 0.026061311 -347.82158 0 1871100 -347.82158 -347.82158 -0.071036064 -0.15190689 -0.049333606 -0.011867699 -347.82158 0 1871200 -347.82158 -347.82158 -0.041631886 -0.025376236 -0.075306145 -0.024213278 -347.82158 0 1871300 -347.82158 -347.82158 0.0047818315 0.0072017341 0.0076946715 -0.00055091105 -347.82158 0 1871400 -347.82158 -347.82158 7.9767968e-08 5.8930992e-07 -5.3708914e-08 -2.962971e-07 -347.82158 0 1871487 -347.82158 -347.82158 -1.7738571e-07 -5.0945126e-08 -5.2177385e-07 4.0561859e-08 -347.82158 0 Loop time of 30.317 on 1 procs for 884 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 = -347.821553425 -347.821576417 -347.821576417 Force two-norm initial, final = 0.0716326 6.46311e-10 Force max component initial, final = 0.0525232 6.38942e-10 Final line search alpha, max atom move = 1 6.38942e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.481 | 28.481 | 28.481 | 0.0 | 93.95 Neigh | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.60 Comm | 0.42205 | 0.42205 | 0.42205 | 0.0 | 1.39 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.01 Other | | 1.229 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1871487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871487 -347.84844 -347.84844 -46.750596 124.35917 -75.615185 -188.99577 -347.84844 0 1871500 -347.84863 -347.84863 -5.4450479 3.3949807 -24.49154 4.7614158 -347.84863 0 1871600 -347.84867 -347.84867 0.86939264 -0.68419438 0.97856146 2.3138108 -347.84867 0 1871700 -347.84867 -347.84867 0.41256583 -0.58118444 -0.33359913 2.1524811 -347.84867 0 1871800 -347.84867 -347.84867 0.27996298 0.84920827 -0.28130154 0.27198221 -347.84867 0 1871900 -347.84867 -347.84867 -0.088669681 -0.052059641 -0.10068055 -0.11326886 -347.84867 0 1872000 -347.84867 -347.84867 -0.015141951 -0.042587546 -0.021223153 0.018384846 -347.84867 0 1872100 -347.84867 -347.84867 -0.022673502 -0.037166862 -0.034067324 0.0032136778 -347.84867 0 1872200 -347.84867 -347.84867 -6.9515644e-05 0.010586282 -0.0038526186 -0.0069422105 -347.84867 0 1872300 -347.84867 -347.84867 4.5676285e-07 1.274154e-06 1.2671711e-06 -1.1710365e-06 -347.84867 0 1872350 -347.84867 -347.84867 2.2279871e-09 -3.1432541e-09 -4.6752168e-09 1.4502432e-08 -347.84867 0 Loop time of 29.9358 on 1 procs for 863 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 = -347.848444107 -347.848672385 -347.848672385 Force two-norm initial, final = 0.299771 3.41162e-11 Force max component initial, final = 0.231434 1.77594e-11 Final line search alpha, max atom move = 1 1.77594e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.852 | 27.852 | 27.852 | 0.0 | 93.04 Neigh | 0.31491 | 0.31491 | 0.31491 | 0.0 | 1.05 Comm | 0.38424 | 0.38424 | 0.38424 | 0.0 | 1.28 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.07 Other | | 1.362 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 1872350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872350 -347.89401 -347.89401 -77.399331 216.07171 -131.25433 -317.01537 -347.89401 0 1872400 -347.89462 -347.89462 -2.0799555 1.1073001 -0.69421227 -6.6529544 -347.89462 0 1872500 -347.89465 -347.89465 -5.5133939 -10.551413 1.8606529 -7.8494215 -347.89465 0 1872600 -347.89465 -347.89465 -0.044874514 0.91933303 -1.2520611 0.19810454 -347.89465 0 1872700 -347.89465 -347.89465 0.21945769 -0.24472695 1.0791891 -0.1760891 -347.89465 0 1872800 -347.89465 -347.89465 -0.32983477 -0.17766818 -0.57745385 -0.23438228 -347.89465 0 1872900 -347.89465 -347.89465 0.2247782 0.32079556 0.2150747 0.13846434 -347.89465 0 1873000 -347.89465 -347.89465 -0.012053791 -0.10739105 -0.001444644 0.072674325 -347.89465 0 1873100 -347.89465 -347.89465 -0.00037589784 -0.0027639913 -0.0025167834 0.0041530812 -347.89465 0 1873200 -347.89465 -347.89465 -0.00062495556 0.0032699022 -0.0036973661 -0.0014474028 -347.89465 0 1873280 -347.89465 -347.89465 0.00043341585 0.001030734 0.0021406036 -0.00187109 -347.89465 0 Loop time of 32.1935 on 1 procs for 930 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 = -347.894009109 -347.894648885 -347.894648885 Force two-norm initial, final = 0.508995 3.81607e-06 Force max component initial, final = 0.388179 2.62113e-06 Final line search alpha, max atom move = 1 2.62113e-06 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.053 | 30.053 | 30.053 | 0.0 | 93.35 Neigh | 0.46986 | 0.46986 | 0.46986 | 0.0 | 1.46 Comm | 0.32036 | 0.32036 | 0.32036 | 0.0 | 1.00 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0021701 | 0.0021701 | 0.0021701 | 0.0 | 0.01 Other | | 1.347 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 1873280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873280 -347.95539 -347.95539 -102.78367 298.25849 -184.38072 -422.22877 -347.95539 0 1873300 -347.95637 -347.95637 -62.806434 -47.875336 -55.102623 -85.441342 -347.95637 0 1873400 -347.95654 -347.95654 -0.62862278 -2.5459197 0.94314185 -0.2830905 -347.95654 0 1873500 -347.95654 -347.95654 1.1015465 1.0993525 1.2757499 0.92953705 -347.95654 0 1873600 -347.95654 -347.95654 -0.66291793 -1.0519903 -0.31250866 -0.62425484 -347.95654 0 1873700 -347.95654 -347.95654 -0.0097160462 -0.03263492 0.016393859 -0.012907078 -347.95654 0 1873800 -347.95654 -347.95654 0.0065038805 0.016909016 -0.022443467 0.025046092 -347.95654 0 1873900 -347.95654 -347.95654 -0.00039473885 0.0089936609 -0.0032580667 -0.0069198107 -347.95654 0 1874000 -347.95654 -347.95654 1.880316e-07 -1.1909306e-06 2.9461223e-06 -1.1910969e-06 -347.95654 0 1874100 -347.95654 -347.95654 1.8297699e-09 -2.1602587e-07 1.6919036e-07 5.2324815e-08 -347.95654 0 1874146 -347.95654 -347.95654 5.0749438e-08 4.2207633e-08 5.1419544e-08 5.8621138e-08 -347.95654 0 Loop time of 29.2265 on 1 procs for 866 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 = -347.955390955 -347.956540306 -347.956540306 Force two-norm initial, final = 0.688456 1.348e-10 Force max component initial, final = 0.516973 7.17804e-11 Final line search alpha, max atom move = 1 7.17804e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 91.73 Neigh | 0.63605 | 0.63605 | 0.63605 | 0.0 | 2.18 Comm | 0.6078 | 0.6078 | 0.6078 | 0.0 | 2.08 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.01 Other | | 1.171 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 1874146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874146 -348.02819 -348.02819 -120.49668 368.03726 -233.61091 -495.9164 -348.02819 0 1874200 -348.02975 -348.02975 7.5853239 -1.4968876 16.369497 7.8833623 -348.02975 0 1874300 -348.0298 -348.0298 3.5019832 8.8609429 -7.797392 9.4423988 -348.0298 0 1874400 -348.0298 -348.0298 -0.37751664 -0.87686689 0.75563649 -1.0113195 -348.0298 0 1874500 -348.0298 -348.0298 -0.29433598 -1.600215 0.81219999 -0.09499292 -348.0298 0 1874600 -348.0298 -348.0298 0.032846014 -0.10455074 0.20795538 -0.0048666018 -348.0298 0 1874700 -348.0298 -348.0298 0.0024971658 0.0082813674 -0.0050915104 0.0043016403 -348.0298 0 1874800 -348.0298 -348.0298 -0.00010657375 0.00046092571 -0.00075522807 -2.5418884e-05 -348.0298 0 1874875 -348.0298 -348.0298 -1.6539874e-08 4.4236541e-07 3.2668542e-06 -3.7588392e-06 -348.0298 0 Loop time of 24.7897 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.028188797 -348.029804899 -348.029804899 Force two-norm initial, final = 0.827299 2.99851e-08 Force max component initial, final = 0.607124 6.87124e-09 Final line search alpha, max atom move = 1 6.87124e-09 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 89.23 Neigh | 1.087 | 1.087 | 1.087 | 0.0 | 4.38 Comm | 0.4479 | 0.4479 | 0.4479 | 0.0 | 1.81 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 1.134 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1874875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874875 -348.10617 -348.10617 -126.72856 421.60805 -276.94225 -524.85148 -348.10617 0 1874900 -348.10789 -348.10789 -2.6547219 -14.955899 -5.1965572 12.188291 -348.10789 0 1875000 -348.10803 -348.10803 1.1030386 5.839214 -5.042891 2.5127928 -348.10803 0 1875100 -348.10803 -348.10803 -0.93208484 -2.6656075 -0.72613178 0.59548474 -348.10803 0 1875200 -348.10803 -348.10803 -0.90820354 -0.72989164 0.059804031 -2.054523 -348.10803 0 1875300 -348.10803 -348.10803 -0.095889372 -0.33764126 0.019081209 0.030891932 -348.10803 0 1875386 -348.10803 -348.10803 -0.0066282103 -0.0053399315 -0.012136233 -0.002408466 -348.10803 0 Loop time of 17.3674 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.106172233 -348.108034888 -348.108034888 Force two-norm initial, final = 0.91059 2.6212e-05 Force max component initial, final = 0.642461 1.48564e-05 Final line search alpha, max atom move = 1 1.48564e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 87.99 Neigh | 0.84515 | 0.84515 | 0.84515 | 0.0 | 4.87 Comm | 0.41967 | 0.41967 | 0.41967 | 0.0 | 2.42 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.12 Other | | 0.7997 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1875386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875386 -348.18114 -348.18114 -121.54182 449.6736 -313.41826 -500.88081 -348.18114 0 1875400 -348.18257 -348.18257 23.759458 -26.79285 41.853978 56.217247 -348.18257 0 1875500 -348.18289 -348.18289 2.1212123 0.91740882 2.6711178 2.7751102 -348.18289 0 1875600 -348.18289 -348.18289 -0.49011572 0.16299507 -0.75110875 -0.88223347 -348.18289 0 1875700 -348.18289 -348.18289 -1.7276998 -1.7509234 -1.3814167 -2.0507594 -348.18289 0 1875800 -348.18289 -348.18289 0.029103735 -0.16890891 -0.078957846 0.33517796 -348.18289 0 1875900 -348.18289 -348.18289 0.034526473 -0.083760207 -0.0037095645 0.19104919 -348.18289 0 1876000 -348.18289 -348.18289 -0.011235854 -0.025940129 -0.022105773 0.014338339 -348.18289 0 1876100 -348.18289 -348.18289 0.012416844 0.0091089594 0.014506529 0.013635043 -348.18289 0 1876200 -348.18289 -348.18289 -2.6806793e-07 -1.4746992e-07 -6.8258214e-07 2.5848272e-08 -348.18289 0 1876300 -348.18289 -348.18289 -1.0918415e-10 1.2288513e-08 2.7762461e-09 -1.5392312e-08 -348.18289 0 1876397 -348.18289 -348.18289 -5.0790017e-10 -1.0918743e-09 -5.2582895e-10 9.4002776e-11 -348.18289 0 Loop time of 33.5274 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181136046 -348.182890716 -348.182890716 Force two-norm initial, final = 0.926354 3.51763e-12 Force max component initial, final = 0.613034 1.33575e-12 Final line search alpha, max atom move = 1 1.33575e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.819 | 30.819 | 30.819 | 0.0 | 91.92 Neigh | 0.8406 | 0.8406 | 0.8406 | 0.0 | 2.51 Comm | 0.4218 | 0.4218 | 0.4218 | 0.0 | 1.26 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.07 Other | | 1.423 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1876397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876397 -348.24316 -348.24316 -97.624534 452.43287 -337.3576 -407.94887 -348.24316 0 1876400 -348.24342 -348.24342 25.966496 -38.919969 252.67714 -135.85768 -348.24342 0 1876500 -348.24442 -348.24442 -11.127644 -10.432024 -22.399054 -0.55185182 -348.24442 0 1876600 -348.24442 -348.24442 -1.3475692 -4.3761032 -0.379323 0.7127185 -348.24442 0 1876700 -348.24442 -348.24442 0.0063513085 2.0558835 -0.56028529 -1.4765443 -348.24442 0 1876800 -348.24442 -348.24442 -0.10359628 0.39649501 -0.44721963 -0.26006423 -348.24442 0 1876900 -348.24442 -348.24442 0.17925917 0.14152876 0.23105127 0.16519749 -348.24442 0 1877000 -348.24442 -348.24442 0.00049800227 0.00044525499 0.0075896979 -0.0065409461 -348.24442 0 1877100 -348.24442 -348.24442 -1.8049565e-06 2.7814663e-06 -5.2135146e-06 -2.9828213e-06 -348.24442 0 1877128 -348.24442 -348.24442 1.373171e-05 5.2556935e-06 2.1834175e-05 1.410526e-05 -348.24442 0 Loop time of 24.5044 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.243164974 -348.244424349 -348.244424349 Force two-norm initial, final = 0.865063 3.25257e-08 Force max component initial, final = 0.553666 2.67235e-08 Final line search alpha, max atom move = 1 2.67235e-08 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.029 | 22.029 | 22.029 | 0.0 | 89.90 Neigh | 1.0808 | 1.0808 | 1.0808 | 0.0 | 4.41 Comm | 0.43075 | 0.43075 | 0.43075 | 0.0 | 1.76 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0015838 | 0.0015838 | 0.0015838 | 0.0 | 0.01 Other | | 0.9623 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1877128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877128 -348.28139 -348.28139 -60.278577 420.99103 -348.40388 -253.42288 -348.28139 0 1877200 -348.28196 -348.28196 -3.1446448 -17.181881 15.684562 -7.9366144 -348.28196 0 1877300 -348.28198 -348.28198 -1.0820055 1.2941609 -2.8920543 -1.6481232 -348.28198 0 1877400 -348.28198 -348.28198 -2.6204289 -2.282751 -2.5926033 -2.9859325 -348.28198 0 1877500 -348.28198 -348.28198 -0.083061788 -0.11022411 -0.059325241 -0.079636012 -348.28198 0 1877600 -348.28198 -348.28198 0.036456399 0.077173608 0.041314437 -0.0091188488 -348.28198 0 1877700 -348.28198 -348.28198 -0.0099857287 -0.0065713418 0.00060883712 -0.023994681 -348.28198 0 1877800 -348.28198 -348.28198 -0.0042356114 -0.014478597 -0.0041081323 0.005879895 -348.28198 0 1877900 -348.28198 -348.28198 -2.3761618e-05 0.0042585682 -0.010366377 0.0060365239 -348.28198 0 1878000 -348.28198 -348.28198 0.00057155804 -0.00039542569 -4.8929437e-05 0.0021590292 -348.28198 0 1878100 -348.28198 -348.28198 0.00014171159 -0.0029037662 -0.0031396804 0.0064685814 -348.28198 0 1878200 -348.28198 -348.28198 -0.0019855972 -0.0029340173 -0.0025535274 -0.00046924702 -348.28198 0 1878300 -348.28198 -348.28198 1.3278382e-08 4.1635711e-08 4.3824985e-08 -4.5625551e-08 -348.28198 0 1878400 -348.28198 -348.28198 7.3456062e-09 2.7580479e-09 -7.3289551e-10 2.0011666e-08 -348.28198 0 1878429 -348.28198 -348.28198 2.414235e-09 1.0503611e-08 -4.6797092e-09 1.418803e-09 -348.28198 0 Loop time of 42.726 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.281394581 -348.281977625 -348.281977625 Force two-norm initial, final = 0.742996 1.51375e-11 Force max component initial, final = 0.515136 1.28476e-11 Final line search alpha, max atom move = 1 1.28476e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.477 | 39.477 | 39.477 | 0.0 | 92.39 Neigh | 0.69853 | 0.69853 | 0.69853 | 0.0 | 1.63 Comm | 0.64735 | 0.64735 | 0.64735 | 0.0 | 1.52 Output | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.00 Modify | 0.019169 | 0.019169 | 0.019169 | 0.0 | 0.04 Other | | 1.884 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1878429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878429 -348.28571 -348.28571 -3.9353512 357.83926 -341.71464 -27.930673 -348.28571 0 1878500 -348.28586 -348.28586 -0.46302528 1.3553537 -0.68589604 -2.0585335 -348.28586 0 1878600 -348.28586 -348.28586 -1.6829184 -3.7217528 -0.24809334 -1.0789091 -348.28586 0 1878700 -348.28586 -348.28586 0.42392091 0.056894688 0.19610202 1.018766 -348.28586 0 1878800 -348.28586 -348.28586 0.019186715 -0.17517185 0.064082547 0.16864945 -348.28586 0 1878881 -348.28586 -348.28586 0.0054465724 0.0068271185 0.0016195071 0.0078930915 -348.28586 0 Loop time of 14.9804 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.28571222 -348.285863967 -348.285863967 Force two-norm initial, final = 0.607018 2.15302e-05 Force max component initial, final = 0.437834 9.6577e-06 Final line search alpha, max atom move = 1 9.6577e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.877 | 13.877 | 13.877 | 0.0 | 92.64 Neigh | 0.26917 | 0.26917 | 0.26917 | 0.0 | 1.80 Comm | 0.19665 | 0.19665 | 0.19665 | 0.0 | 1.31 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.017278 | 0.017278 | 0.017278 | 0.0 | 0.12 Other | | 0.6198 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1878881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878881 -348.24915 -348.24915 61.303835 259.8126 -319.62163 243.72053 -348.24915 0 1878900 -348.24958 -348.24958 0.72342961 -0.79511905 1.2034091 1.7619988 -348.24958 0 1879000 -348.24963 -348.24963 -0.33533344 1.7167697 -1.219189 -1.503581 -348.24963 0 1879100 -348.24963 -348.24963 -0.67635612 -0.47851118 -0.20669256 -1.3438646 -348.24963 0 1879200 -348.24963 -348.24963 0.3323657 0.28190291 0.62947465 0.085719523 -348.24963 0 1879300 -348.24963 -348.24963 0.018104725 0.026579327 0.088026576 -0.060291728 -348.24963 0 1879360 -348.24963 -348.24963 0.0068854826 0.010784067 -0.025436901 0.035309282 -348.24963 0 Loop time of 15.752 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.249146144 -348.249634162 -348.249634162 Force two-norm initial, final = 0.592946 6.29647e-05 Force max component initial, final = 0.391071 4.32002e-05 Final line search alpha, max atom move = 1 4.32002e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.585 | 14.585 | 14.585 | 0.0 | 92.59 Neigh | 0.26592 | 0.26592 | 0.26592 | 0.0 | 1.69 Comm | 0.33289 | 0.33289 | 0.33289 | 0.0 | 2.11 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.01 Other | | 0.5667 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 1879360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879360 -348.16993 -348.16993 131.43098 141.66556 -283.31014 535.93754 -348.16993 0 1879400 -348.17174 -348.17174 2.9071025 4.2922807 -0.4651856 4.8942125 -348.17174 0 1879500 -348.1718 -348.1718 1.0365482 -1.0043493 1.8664228 2.2475712 -348.1718 0 1879600 -348.1718 -348.1718 -2.1624575 -1.7636913 -3.8683204 -0.85536072 -348.1718 0 1879700 -348.1718 -348.1718 -0.36396522 0.9993651 0.55147023 -2.642731 -348.1718 0 1879800 -348.17181 -348.17181 0.044725892 -0.40724326 0.49903527 0.042385664 -348.17181 0 1879900 -348.17181 -348.17181 0.2157269 -0.14713781 0.33597758 0.45834092 -348.17181 0 1880000 -348.17181 -348.17181 -0.11916845 -0.036169311 -0.19488869 -0.12644735 -348.17181 0 1880100 -348.17181 -348.17181 -0.0029825437 -2.4366489e-05 -0.0019481592 -0.0069751054 -348.17181 0 1880200 -348.17181 -348.17181 -0.007360195 -0.0063292882 -0.0063180371 -0.0094332597 -348.17181 0 1880300 -348.17181 -348.17181 -0.00036657892 -0.0005500073 -0.00035939814 -0.00019033131 -348.17181 0 1880319 -348.17181 -348.17181 -0.00012107957 -0.00037866347 -0.00022326967 0.00023869443 -348.17181 0 Loop time of 31.5697 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.16993042 -348.171805292 -348.171805292 Force two-norm initial, final = 0.786644 7.47413e-07 Force max component initial, final = 0.655783 4.63373e-07 Final line search alpha, max atom move = 1 4.63373e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.27 | 29.27 | 29.27 | 0.0 | 92.72 Neigh | 0.47939 | 0.47939 | 0.47939 | 0.0 | 1.52 Comm | 0.48619 | 0.48619 | 0.48619 | 0.0 | 1.54 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.01 Other | | 1.331 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880319 -348.05236 -348.05236 195.83845 13.242089 -237.6105 811.88377 -348.05236 0 1880400 -348.0564 -348.0564 -1.674695 0.17168536 -0.37964857 -4.8161219 -348.0564 0 1880500 -348.05644 -348.05644 -0.37053443 -0.080040246 1.1601129 -2.1916759 -348.05644 0 1880600 -348.05644 -348.05644 0.011039025 0.46940998 0.21198837 -0.64828127 -348.05644 0 1880700 -348.05644 -348.05644 0.17291936 0.77734356 -0.11610239 -0.1424831 -348.05644 0 1880800 -348.05644 -348.05644 0.021980582 -0.095545214 -0.058135889 0.21962285 -348.05644 0 1880900 -348.05644 -348.05644 -0.050243733 0.023988415 -0.16777717 -0.0069424477 -348.05644 0 1880985 -348.05644 -348.05644 0.02077043 0.024028703 0.078776477 -0.04049389 -348.05644 0 Loop time of 22.4314 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.052361014 -348.056436619 -348.056436619 Force two-norm initial, final = 1.07631 0.000113866 Force max component initial, final = 0.993569 9.64357e-05 Final line search alpha, max atom move = 1 9.64357e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.171 | 20.171 | 20.171 | 0.0 | 89.92 Neigh | 0.95546 | 0.95546 | 0.95546 | 0.0 | 4.26 Comm | 0.31042 | 0.31042 | 0.31042 | 0.0 | 1.38 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.01 Other | | 0.9928 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1880985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880985 -347.90554 -347.90554 249.87211 -104.21959 -188.73272 1042.5686 -347.90554 0 1881000 -347.9109 -347.9109 -65.114989 94.579232 -82.87285 -207.05135 -347.9109 0 1881100 -347.91197 -347.91197 -1.4788848 -1.1646313 -1.8049822 -1.467041 -347.91197 0 1881200 -347.91198 -347.91198 1.2878364 3.8876998 -0.42170112 0.39751059 -347.91198 0 1881300 -347.91198 -347.91198 -0.32133459 0.1081304 -0.20128293 -0.87085123 -347.91198 0 1881400 -347.91198 -347.91198 1.1434686 0.79388036 0.97676877 1.6597567 -347.91198 0 1881500 -347.91198 -347.91198 0.094450699 0.047568065 -0.10891875 0.34470278 -347.91198 0 1881600 -347.91198 -347.91198 0.1611418 0.20729942 0.1577002 0.11842578 -347.91198 0 1881700 -347.91198 -347.91198 0.022731272 0.020930056 -0.010384179 0.05764794 -347.91198 0 1881800 -347.91198 -347.91198 0.037485808 0.066814597 0.0044060811 0.041236744 -347.91198 0 1881900 -347.91198 -347.91198 -0.0015404374 -0.0012129516 0.00036221706 -0.0037705778 -347.91198 0 1881978 -347.91198 -347.91198 -7.517498e-05 0.0015415932 0.0011814427 -0.0029485609 -347.91198 0 Loop time of 32.9361 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.90554259 -347.911983774 -347.911983774 Force two-norm initial, final = 1.35552 4.44832e-06 Force max component initial, final = 1.27614 3.6084e-06 Final line search alpha, max atom move = 1 3.6084e-06 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.75 | 29.75 | 29.75 | 0.0 | 90.33 Neigh | 1.073 | 1.073 | 1.073 | 0.0 | 3.26 Comm | 0.61641 | 0.61641 | 0.61641 | 0.0 | 1.87 Output | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.05 Modify | 0.034779 | 0.034779 | 0.034779 | 0.0 | 0.11 Other | | 1.445 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52187 ave 52187 max 52187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52187 Ave neighs/atom = 449.888 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 : 1881978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881978 -347.74088 -347.74088 284.5804 -204.66154 -143.83006 1202.2328 -347.74088 0 1882000 -347.74841 -347.74841 -16.776819 -68.586842 -11.46881 29.725194 -347.74841 0 1882100 -347.74912 -347.74912 3.5419906 2.1497795 2.8992806 5.5769117 -347.74912 0 1882200 -347.74914 -347.74914 0.88567431 6.8831944 0.2708261 -4.4969975 -347.74914 0 1882300 -347.74914 -347.74914 -0.10888163 -0.42806072 -0.071027061 0.1724429 -347.74914 0 1882400 -347.74914 -347.74914 0.04239728 -0.0085907143 0.12722163 0.0085609213 -347.74914 0 1882500 -347.74914 -347.74914 -0.0082209188 0.0003806758 0.013738072 -0.038781504 -347.74914 0 1882530 -347.74914 -347.74914 0.049681616 0.068755064 0.093688986 -0.013399203 -347.74914 0 Loop time of 18.6668 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 = -347.740878841 -347.749143964 -347.749143964 Force two-norm initial, final = 1.56261 0.000146875 Force max component initial, final = 1.47195 0.000114744 Final line search alpha, max atom move = 1 0.000114744 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.855 | 16.855 | 16.855 | 0.0 | 90.30 Neigh | 0.95342 | 0.95342 | 0.95342 | 0.0 | 5.11 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 1.15 Output | 0.02066 | 0.02066 | 0.02066 | 0.0 | 0.11 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.01 Other | | 0.6213 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52106 ave 52106 max 52106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52106 Ave neighs/atom = 449.19 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882530 -347.56961 -347.56961 302.28953 -274.11214 -103.76503 1284.7457 -347.56961 0 1882600 -347.57867 -347.57867 6.3942541 5.4838725 6.5627081 7.1361817 -347.57867 0 1882700 -347.57876 -347.57876 -8.5899295 -9.4550205 -13.022384 -3.2923836 -347.57876 0 1882800 -347.57876 -347.57876 -2.9678888 -3.3703476 -3.3133986 -2.2199201 -347.57876 0 1882900 -347.57876 -347.57876 -0.45092753 1.0521286 -1.086755 -1.3181562 -347.57876 0 1883000 -347.57876 -347.57876 -0.49266382 -0.37393248 -0.69280025 -0.41125871 -347.57876 0 1883100 -347.57876 -347.57876 -0.15280316 -0.13602023 -0.34100119 0.018611921 -347.57876 0 1883200 -347.57876 -347.57876 -0.11503666 -0.026154068 -0.2061754 -0.1127805 -347.57876 0 1883300 -347.57876 -347.57876 -0.057008622 -0.065798671 -0.055043817 -0.050183378 -347.57876 0 1883400 -347.57876 -347.57876 -0.0013014047 0.00094119177 -0.00086459907 -0.0039808068 -347.57876 0 1883500 -347.57876 -347.57876 -0.0019922667 -0.0025819944 -0.0013402789 -0.0020545268 -347.57876 0 1883600 -347.57876 -347.57876 0.00028244866 0.00060516383 6.5079748e-05 0.00017710241 -347.57876 0 1883700 -347.57876 -347.57876 1.4726529e-07 -5.6308043e-07 -2.4123575e-07 1.2461121e-06 -347.57876 0 1883746 -347.57876 -347.57876 -1.7549293e-08 -3.6604335e-08 -2.9273157e-08 1.3229614e-08 -347.57876 0 Loop time of 40.9978 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.56961334 -347.578764783 -347.578764783 Force two-norm initial, final = 1.67543 7.87128e-11 Force max component initial, final = 1.57346 4.48556e-11 Final line search alpha, max atom move = 1 4.48556e-11 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.025 | 37.025 | 37.025 | 0.0 | 90.31 Neigh | 1.5641 | 1.5641 | 1.5641 | 0.0 | 3.82 Comm | 0.4888 | 0.4888 | 0.4888 | 0.0 | 1.19 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0026817 | 0.0026817 | 0.0026817 | 0.0 | 0.01 Other | | 1.916 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 183 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 : 1883746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883746 -347.40138 -347.40138 301.03434 -317.60004 -71.01509 1291.7182 -347.40138 0 1883800 -347.41006 -347.41006 -119.36859 -104.97602 -171.84159 -81.288147 -347.41006 0 1883900 -347.41038 -347.41038 6.6487728 -1.2147481 12.490528 8.6705391 -347.41038 0 1884000 -347.41039 -347.41039 0.12021881 -1.4007145 0.72107454 1.0402964 -347.41039 0 1884100 -347.41039 -347.41039 0.97903596 0.59284623 0.73498499 1.6092767 -347.41039 0 1884200 -347.41039 -347.41039 0.025416974 0.053635767 0.22441062 -0.20179546 -347.41039 0 1884300 -347.41039 -347.41039 -0.0066485964 0.028187804 0.0051894917 -0.053323085 -347.41039 0 1884380 -347.41039 -347.41039 -0.049716809 -0.034094772 -0.063229151 -0.051826502 -347.41039 0 Loop time of 21.6651 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.401383249 -347.41039216 -347.41039216 Force two-norm initial, final = 1.69231 0.000108878 Force max component initial, final = 1.58255 7.74875e-05 Final line search alpha, max atom move = 1 7.74875e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.305 | 19.305 | 19.305 | 0.0 | 89.11 Neigh | 1.2423 | 1.2423 | 1.2423 | 0.0 | 5.73 Comm | 0.29077 | 0.29077 | 0.29077 | 0.0 | 1.34 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.8252 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1884380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884380 -347.24351 -347.24351 285.06126 -333.239 -48.147047 1236.5698 -347.24351 0 1884400 -347.25056 -347.25056 -9.6461187 -22.153319 11.338097 -18.123133 -347.25056 0 1884500 -347.25155 -347.25155 12.79556 19.15618 -3.8913498 23.121849 -347.25155 0 1884600 -347.25159 -347.25159 -0.3044518 -1.51899 -0.49705978 1.1026944 -347.25159 0 1884700 -347.25159 -347.25159 1.7334218 1.9975745 1.809426 1.3932649 -347.25159 0 1884800 -347.25159 -347.25159 -0.12504317 -0.086752008 -0.32449665 0.036119139 -347.25159 0 1884900 -347.25159 -347.25159 0.27166356 0.31361843 0.44457487 0.056797381 -347.25159 0 1885000 -347.25159 -347.25159 0.0046993595 0.033358264 0.038917077 -0.058177263 -347.25159 0 1885100 -347.25159 -347.25159 -0.006759443 -0.015331558 -0.016913794 0.011967023 -347.25159 0 1885200 -347.25159 -347.25159 -2.5346817e-07 -1.1324243e-05 1.2945229e-05 -2.3813909e-06 -347.25159 0 1885300 -347.25159 -347.25159 6.6640742e-08 5.8479543e-08 7.0323733e-08 7.1118951e-08 -347.25159 0 1885400 -347.25159 -347.25159 1.4035615e-09 1.8010449e-10 5.982666e-09 -1.9520861e-09 -347.25159 0 1885433 -347.25159 -347.25159 -1.7114996e-09 -3.0868882e-09 2.8644851e-10 -2.3340591e-09 -347.25159 0 Loop time of 35.3556 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.243508656 -347.251587904 -347.251587904 Force two-norm initial, final = 1.62694 6.30033e-12 Force max component initial, final = 1.51552 3.78532e-12 Final line search alpha, max atom move = 1 3.78532e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.067 | 32.067 | 32.067 | 0.0 | 90.70 Neigh | 1.1413 | 1.1413 | 1.1413 | 0.0 | 3.23 Comm | 0.56371 | 0.56371 | 0.56371 | 0.0 | 1.59 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0023806 | 0.0023806 | 0.0023806 | 0.0 | 0.01 Other | | 1.581 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1885433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885433 -347.1013 -347.1013 259.26213 -323.10333 -30.343378 1131.2331 -347.1013 0 1885500 -347.10779 -347.10779 -2.137153 4.158896 10.493185 -21.06354 -347.10779 0 1885600 -347.10795 -347.10795 -2.4782506 -4.6877049 -0.57536195 -2.1716849 -347.10795 0 1885700 -347.10795 -347.10795 0.74433182 -0.28404185 3.05411 -0.53707269 -347.10795 0 1885800 -347.10795 -347.10795 -0.27946053 -0.22589499 -0.17091214 -0.44157447 -347.10795 0 1885900 -347.10795 -347.10795 -0.17046557 -0.1559125 -0.19352058 -0.16196362 -347.10795 0 1886000 -347.10795 -347.10795 0.04257405 -0.041766819 0.089731595 0.079757375 -347.10795 0 1886100 -347.10795 -347.10795 0.010675002 0.0096173726 0.011819483 0.01058815 -347.10795 0 1886200 -347.10795 -347.10795 3.9312627e-06 3.2401686e-06 4.2324637e-06 4.3211557e-06 -347.10795 0 1886300 -347.10795 -347.10795 -3.1607596e-09 -2.0528497e-09 -1.7662367e-08 1.0232938e-08 -347.10795 0 1886388 -347.10795 -347.10795 -1.259097e-09 3.4516177e-10 -1.0372893e-09 -3.0851635e-09 -347.10795 0 Loop time of 31.8276 on 1 procs for 955 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.101298577 -347.107954185 -347.107954185 Force two-norm initial, final = 1.49315 5.58155e-12 Force max component initial, final = 1.38689 3.78201e-12 Final line search alpha, max atom move = 1 3.78201e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.968 | 28.968 | 28.968 | 0.0 | 91.02 Neigh | 0.67735 | 0.67735 | 0.67735 | 0.0 | 2.13 Comm | 0.66967 | 0.66967 | 0.66967 | 0.0 | 2.10 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0429 | 0.0429 | 0.0429 | 0.0 | 0.13 Other | | 1.469 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51972 ave 51972 max 51972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51972 Ave neighs/atom = 448.034 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886388 -346.9784 -346.9784 227.4513 -291.92017 -16.368051 990.64212 -346.9784 0 1886400 -346.98243 -346.98243 127.87376 -16.409282 309.6102 90.42036 -346.98243 0 1886500 -346.98344 -346.98344 -6.5186632 5.0875328 -12.558958 -12.084564 -346.98344 0 1886600 -346.98344 -346.98344 -0.96947184 -0.56091044 -3.1073619 0.75985684 -346.98344 0 1886700 -346.98344 -346.98344 0.44113485 0.58019529 0.63520654 0.1080027 -346.98344 0 1886800 -346.98344 -346.98344 0.02778571 0.24417418 -0.15959028 -0.0012267724 -346.98344 0 1886900 -346.98344 -346.98344 -0.10886687 -0.16484833 0.0051812095 -0.16693349 -346.98344 0 1887000 -346.98344 -346.98344 0.077759975 -0.033639357 0.058238359 0.20868092 -346.98344 0 1887100 -346.98344 -346.98344 0.0011090635 0.001258761 0.0018140173 0.00025441233 -346.98344 0 1887200 -346.98344 -346.98344 1.6245074e-08 -7.0936566e-07 1.3563635e-06 -5.9826265e-07 -346.98344 0 1887204 -346.98344 -346.98344 2.1676019e-08 1.4402718e-08 -4.0888139e-08 9.1513478e-08 -346.98344 0 Loop time of 27.1872 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.978399302 -346.983439952 -346.983439952 Force two-norm initial, final = 1.30985 1.93843e-10 Force max component initial, final = 1.21492 1.12223e-10 Final line search alpha, max atom move = 1 1.12223e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 91.43 Neigh | 0.6304 | 0.6304 | 0.6304 | 0.0 | 2.32 Comm | 0.39937 | 0.39937 | 0.39937 | 0.0 | 1.47 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.02231 | 0.02231 | 0.02231 | 0.0 | 0.08 Other | | 1.278 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 1887204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887204 -346.87723 -346.87723 187.27638 -250.65272 -9.4654923 821.94734 -346.87723 0 1887300 -346.88066 -346.88066 9.5184357 12.421871 6.6635738 9.4698621 -346.88066 0 1887400 -346.88068 -346.88068 -1.2427276 -3.0189907 -0.46010665 -0.24908548 -346.88068 0 1887500 -346.88068 -346.88068 0.99087243 -0.044813587 2.1254979 0.89193301 -346.88068 0 1887600 -346.88068 -346.88068 -0.68982574 -0.1752775 0.080551386 -1.9747511 -346.88068 0 1887700 -346.88068 -346.88068 0.1777058 0.48317769 0.35025956 -0.30031986 -346.88068 0 1887800 -346.88068 -346.88068 -0.093443519 -0.10379492 -0.35151305 0.17497742 -346.88068 0 1887900 -346.88068 -346.88068 -0.12749121 -0.084550131 -0.12806327 -0.16986023 -346.88068 0 1888000 -346.88068 -346.88068 0.04253631 0.035722155 0.048010125 0.043876651 -346.88068 0 1888052 -346.88068 -346.88068 -0.0035276456 -0.029269112 0.034810247 -0.016124072 -346.88068 0 Loop time of 28.303 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.877230895 -346.880682252 -346.880682252 Force two-norm initial, final = 1.08943 6.7304e-05 Force max component initial, final = 1.00833 4.27115e-05 Final line search alpha, max atom move = 1 4.27115e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.703 | 25.703 | 25.703 | 0.0 | 90.81 Neigh | 0.86309 | 0.86309 | 0.86309 | 0.0 | 3.05 Comm | 0.54097 | 0.54097 | 0.54097 | 0.0 | 1.91 Output | 0.020823 | 0.020823 | 0.020823 | 0.0 | 0.07 Modify | 0.022323 | 0.022323 | 0.022323 | 0.0 | 0.08 Other | | 1.153 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51921 ave 51921 max 51921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51921 Ave neighs/atom = 447.595 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 : 1888052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888052 -346.79929 -346.79929 145.34868 -196.78133 -4.1759157 637.00328 -346.79929 0 1888100 -346.80128 -346.80128 7.8672421 10.06519 10.066954 3.469582 -346.80128 0 1888200 -346.80136 -346.80136 -0.81729888 -0.12593197 0.75394772 -3.0799124 -346.80136 0 1888300 -346.80136 -346.80136 -0.69372819 -0.95657026 -1.6658834 0.54126906 -346.80136 0 1888400 -346.80136 -346.80136 -0.14247403 0.71960742 -0.73492839 -0.41210112 -346.80136 0 1888500 -346.80136 -346.80136 -0.040619187 -0.048163404 -0.093312177 0.01961802 -346.80136 0 1888600 -346.80136 -346.80136 0.043308566 0.054645421 0.041931852 0.033348426 -346.80136 0 1888700 -346.80136 -346.80136 0.0026044623 0.015657174 0.019077277 -0.026921064 -346.80136 0 1888800 -346.80136 -346.80136 5.3791372e-05 0.0004835385 -0.00059448068 0.00027231629 -346.80136 0 1888900 -346.80136 -346.80136 -6.0820399e-06 3.160584e-06 -1.6573719e-05 -4.8329851e-06 -346.80136 0 1889000 -346.80136 -346.80136 -9.9955776e-09 -5.7203711e-09 -1.0542664e-08 -1.3723698e-08 -346.80136 0 1889062 -346.80136 -346.80136 -4.9635288e-09 -6.0786239e-09 -1.4731832e-08 5.9198689e-09 -346.80136 0 Loop time of 33.496 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.799287682 -346.801359065 -346.801359065 Force two-norm initial, final = 0.845029 2.16443e-11 Force max component initial, final = 0.781638 1.80794e-11 Final line search alpha, max atom move = 1 1.80794e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.81 | 30.81 | 30.81 | 0.0 | 91.98 Neigh | 0.76707 | 0.76707 | 0.76707 | 0.0 | 2.29 Comm | 0.62808 | 0.62808 | 0.62808 | 0.0 | 1.88 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.018537 | 0.018537 | 0.018537 | 0.0 | 0.06 Other | | 1.272 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 87 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889062 -346.74551 -346.74551 99.703771 -137.4846 -2.5916135 439.18753 -346.74551 0 1889100 -346.74645 -346.74645 1.4161504 -6.57941 8.267611 2.5602501 -346.74645 0 1889200 -346.74651 -346.74651 -2.2249664 1.375434 -1.6999976 -6.3503355 -346.74651 0 1889300 -346.74651 -346.74651 -0.17859434 1.0138931 -0.87164241 -0.67803374 -346.74651 0 1889400 -346.74651 -346.74651 0.19073767 -0.035069836 0.31186264 0.29542022 -346.74651 0 1889500 -346.74651 -346.74651 -0.049455608 -0.069079324 -0.0088677263 -0.070419773 -346.74651 0 1889559 -346.74651 -346.74651 -0.074730796 -0.097400123 -0.059527646 -0.06726462 -346.74651 0 Loop time of 16.5155 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.745512582 -346.746511418 -346.746511418 Force two-norm initial, final = 0.583452 0.000165189 Force max component initial, final = 0.539012 0.000119562 Final line search alpha, max atom move = 1 0.000119562 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.87 | 14.87 | 14.87 | 0.0 | 90.04 Neigh | 0.62414 | 0.62414 | 0.62414 | 0.0 | 3.78 Comm | 0.25994 | 0.25994 | 0.25994 | 0.0 | 1.57 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.7598 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1889559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889559 -346.7164 -346.7164 54.269743 -75.835409 0.19732217 238.44732 -346.7164 0 1889600 -346.71669 -346.71669 2.2741518 5.0583375 9.2797356 -7.5156176 -346.71669 0 1889700 -346.71671 -346.71671 -2.1169398 -2.0360855 -2.2227016 -2.0920325 -346.71671 0 1889800 -346.71671 -346.71671 -0.32290933 0.48497696 -0.30857214 -1.1451328 -346.71671 0 1889900 -346.71671 -346.71671 -0.50842912 -0.48398681 -0.26493822 -0.77636232 -346.71671 0 1890000 -346.71671 -346.71671 -0.022988577 0.0095190434 -0.01114668 -0.067338095 -346.71671 0 1890100 -346.71671 -346.71671 -0.10009607 -0.085798463 -0.10594527 -0.10854449 -346.71671 0 1890147 -346.71671 -346.71671 -0.0021501417 -0.0025875034 -0.012570831 0.008707909 -346.71671 0 Loop time of 19.4532 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.716404474 -346.716711422 -346.716711422 Force two-norm initial, final = 0.317555 2.77865e-05 Force max component initial, final = 0.292685 1.5431e-05 Final line search alpha, max atom move = 1 1.5431e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 91.42 Neigh | 0.51347 | 0.51347 | 0.51347 | 0.0 | 2.64 Comm | 0.25858 | 0.25858 | 0.25858 | 0.0 | 1.33 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 0.8962 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1890147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890147 -346.71219 -346.71219 7.5728994 -12.508518 -0.46402077 35.691237 -346.71219 0 1890200 -346.71221 -346.71221 -2.5386392 -2.3007221 -0.51691863 -4.7982769 -346.71221 0 1890300 -346.71222 -346.71222 0.80522561 -0.44258417 0.71409124 2.1441698 -346.71222 0 1890400 -346.71222 -346.71222 -0.67481085 -1.9849425 -0.93807602 0.89858598 -346.71222 0 1890500 -346.71222 -346.71222 -0.51328932 1.862997 -4.0726521 0.66978713 -346.71222 0 1890600 -346.71222 -346.71222 -0.1353095 -0.21749172 -0.11538745 -0.07304933 -346.71222 0 1890700 -346.71222 -346.71222 -0.022203232 -0.011731475 0.00053887115 -0.055417093 -346.71222 0 1890800 -346.71222 -346.71222 -0.00056920954 0.0012296565 -0.011174918 0.0082376328 -346.71222 0 1890871 -346.71222 -346.71222 -0.0021036216 -0.029552713 0.0021541134 0.021087735 -346.71222 0 Loop time of 23.4779 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.71219407 -346.712216882 -346.712216882 Force two-norm initial, final = 0.051409 4.79125e-05 Force max component initial, final = 0.0438128 3.62781e-05 Final line search alpha, max atom move = 1 3.62781e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 94.21 Neigh | 0.12987 | 0.12987 | 0.12987 | 0.0 | 0.55 Comm | 0.29436 | 0.29436 | 0.29436 | 0.0 | 1.25 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0016465 | 0.0016465 | 0.0016465 | 0.0 | 0.01 Other | | 0.9332 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1890871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890871 -346.73288 -346.73288 -37.56414 52.249309 -0.087518025 -164.85421 -346.73288 0 1890900 -346.73302 -346.73302 -35.347152 -40.849008 -40.376096 -24.816351 -346.73302 0 1891000 -346.73304 -346.73304 -0.035522835 0.30445273 -0.64969843 0.23867719 -346.73304 0 1891100 -346.73304 -346.73304 -1.2567479 -0.041804616 -2.1126849 -1.6157541 -346.73304 0 1891200 -346.73304 -346.73304 0.5599741 0.4490566 1.1139714 0.11689427 -346.73304 0 1891300 -346.73304 -346.73304 0.21829983 0.30054438 0.31830915 0.036045943 -346.73304 0 1891374 -346.73304 -346.73304 0.052195232 0.01901013 0.048337171 0.089238395 -346.73304 0 Loop time of 16.7225 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.732884431 -346.733041179 -346.733041179 Force two-norm initial, final = 0.219761 0.000128187 Force max component initial, final = 0.202369 0.000109547 Final line search alpha, max atom move = 1 0.000109547 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 92.23 Neigh | 0.41877 | 0.41877 | 0.41877 | 0.0 | 2.50 Comm | 0.25097 | 0.25097 | 0.25097 | 0.0 | 1.50 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.6275 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1891374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891374 -346.7783 -346.7783 -81.992365 112.3433 0.14271664 -358.46311 -346.7783 0 1891400 -346.77895 -346.77895 -4.3220707 -2.4555142 -7.7045492 -2.8061488 -346.77895 0 1891500 -346.77899 -346.77899 -0.7373479 -3.911878 1.8258336 -0.12599927 -346.77899 0 1891600 -346.77899 -346.77899 0.90791658 2.6622881 0.43370186 -0.37224026 -346.77899 0 1891700 -346.77899 -346.77899 0.14798615 -0.0071007717 0.22147581 0.22958342 -346.77899 0 1891800 -346.77899 -346.77899 -0.00091340252 -0.0083777911 -0.0014937171 0.0071313007 -346.77899 0 1891900 -346.77899 -346.77899 0.0019702645 0.0022375704 -0.014894432 0.018567655 -346.77899 0 1891950 -346.77899 -346.77899 -0.0051651624 -0.0017201507 -0.026598836 0.012823499 -346.77899 0 Loop time of 19.1141 on 1 procs for 576 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.778303098 -346.778994144 -346.778994144 Force two-norm initial, final = 0.47624 4.93026e-05 Force max component initial, final = 0.440014 3.26473e-05 Final line search alpha, max atom move = 1 3.26473e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 92.15 Neigh | 0.38962 | 0.38962 | 0.38962 | 0.0 | 2.04 Comm | 0.26535 | 0.26535 | 0.26535 | 0.0 | 1.39 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0013318 | 0.0013318 | 0.0013318 | 0.0 | 0.01 Other | | 0.8443 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1891950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891950 -346.84804 -346.84804 -124.50321 168.10705 3.2434174 -544.86009 -346.84804 0 1892000 -346.84954 -346.84954 -1.9045658 -32.696596 31.601762 -4.6188632 -346.84954 0 1892100 -346.84963 -346.84963 1.7376122 -1.8197003 5.8533493 1.1791875 -346.84963 0 1892200 -346.84963 -346.84963 -1.1898927 -0.28986456 0.11238743 -3.3922009 -346.84963 0 1892300 -346.84964 -346.84964 -0.15750482 -0.42567222 -1.0760812 1.029239 -346.84964 0 1892400 -346.84964 -346.84964 0.010366587 0.0086930737 0.0033620503 0.019044636 -346.84964 0 1892458 -346.84964 -346.84964 0.00085171692 0.0009420742 0.00019096653 0.00142211 -346.84964 0 Loop time of 17.3971 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.848037755 -346.849635173 -346.849635173 Force two-norm initial, final = 0.72265 2.3409e-06 Force max component initial, final = 0.668739 1.7455e-06 Final line search alpha, max atom move = 1 1.7455e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 88.89 Neigh | 0.83328 | 0.83328 | 0.83328 | 0.0 | 4.79 Comm | 0.38842 | 0.38842 | 0.38842 | 0.0 | 2.23 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.7101 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51897 ave 51897 max 51897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51897 Ave neighs/atom = 447.388 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 : 1892458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892458 -346.9413 -346.9413 -163.03856 220.20156 7.5991241 -716.91637 -346.9413 0 1892500 -346.94397 -346.94397 -23.346229 -36.551811 -28.241238 -5.2456388 -346.94397 0 1892600 -346.94411 -346.94411 12.794603 11.307883 13.480585 13.595341 -346.94411 0 1892700 -346.94411 -346.94411 -0.019343748 -1.9141607 -0.28441266 2.1405421 -346.94411 0 1892800 -346.94411 -346.94411 -0.93905432 -1.0782674 -2.1963921 0.45749646 -346.94411 0 1892900 -346.94411 -346.94411 0.60517498 0.85112068 0.029789506 0.93461477 -346.94411 0 1893000 -346.94411 -346.94411 0.021601674 -0.1500575 0.065452248 0.14941027 -346.94411 0 1893100 -346.94411 -346.94411 -0.086936552 -0.091048437 -0.11894556 -0.050815657 -346.94411 0 1893185 -346.94411 -346.94411 0.016258349 0.0037525651 -0.011311179 0.056333661 -346.94411 0 Loop time of 25.8424 on 1 procs for 727 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 = -346.941303068 -346.944112629 -346.944112629 Force two-norm initial, final = 0.950609 7.69354e-05 Force max component initial, final = 0.879762 6.91334e-05 Final line search alpha, max atom move = 1 6.91334e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.37 | 23.37 | 23.37 | 0.0 | 90.43 Neigh | 0.87221 | 0.87221 | 0.87221 | 0.0 | 3.38 Comm | 0.55637 | 0.55637 | 0.55637 | 0.0 | 2.15 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.08 Other | | 1.022 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1893185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893185 -347.05677 -347.05677 -200.25789 258.96765 12.98714 -872.72847 -347.05677 0 1893200 -347.06046 -347.06046 -2.4486777 -48.581767 102.70283 -61.467091 -347.06046 0 1893300 -347.06101 -347.06101 -2.8712743 1.304526 -2.2625809 -7.655768 -347.06101 0 1893400 -347.06102 -347.06102 0.27130409 -0.93456327 -0.20937813 1.9578537 -347.06102 0 1893500 -347.06102 -347.06102 -1.6835605 -3.0344094 -1.9203257 -0.095946475 -347.06102 0 1893600 -347.06102 -347.06102 0.1278035 0.086909187 0.047147648 0.24935368 -347.06102 0 1893700 -347.06102 -347.06102 -0.043158814 -0.10393558 -0.053734801 0.02819394 -347.06102 0 1893800 -347.06102 -347.06102 0.022272822 0.031451201 0.0034734294 0.031893835 -347.06102 0 1893900 -347.06102 -347.06102 -0.0013536318 -0.0010908919 -0.0016325922 -0.0013374115 -347.06102 0 1894000 -347.06102 -347.06102 9.1155721e-07 5.3640491e-07 1.1805663e-06 1.0177004e-06 -347.06102 0 1894036 -347.06102 -347.06102 -1.5417836e-07 -2.4834488e-09 2.3605243e-08 -4.8365686e-07 -347.06102 0 Loop time of 29.7581 on 1 procs for 851 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 = -347.056773914 -347.061019018 -347.061019018 Force two-norm initial, final = 1.15429 5.95895e-10 Force max component initial, final = 1.07072 5.93427e-10 Final line search alpha, max atom move = 1 5.93427e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.864 | 26.864 | 26.864 | 0.0 | 90.27 Neigh | 0.90957 | 0.90957 | 0.90957 | 0.0 | 3.06 Comm | 0.62752 | 0.62752 | 0.62752 | 0.0 | 2.11 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.01 Other | | 1.355 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894036 -347.19236 -347.19236 -230.08202 290.1744 24.104296 -1004.5247 -347.19236 0 1894100 -347.19801 -347.19801 24.163341 -13.479185 10.321219 75.647989 -347.19801 0 1894200 -347.19811 -347.19811 6.0903484 5.1288142 3.4512184 9.6910126 -347.19811 0 1894300 -347.19811 -347.19811 -0.045280245 -2.3835096 -0.10275512 2.350424 -347.19811 0 1894400 -347.19811 -347.19811 0.042008613 0.22420136 -0.48070001 0.38252449 -347.19811 0 1894500 -347.19811 -347.19811 -0.16748517 -0.065170399 -0.3499146 -0.087370517 -347.19811 0 1894600 -347.19811 -347.19811 -0.092020949 -0.10560669 -0.050576013 -0.11988014 -347.19811 0 1894700 -347.19811 -347.19811 0.0067896785 0.013757418 0.0092225467 -0.0026109288 -347.19811 0 1894777 -347.19811 -347.19811 0.056443444 0.052788929 0.057616672 0.058924731 -347.19811 0 Loop time of 26.4207 on 1 procs for 741 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 = -347.192361951 -347.19811171 -347.19811171 Force two-norm initial, final = 1.32646 0.000120223 Force max component initial, final = 1.23208 7.22801e-05 Final line search alpha, max atom move = 1 7.22801e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.465 | 23.465 | 23.465 | 0.0 | 88.81 Neigh | 0.98654 | 0.98654 | 0.98654 | 0.0 | 3.73 Comm | 0.60662 | 0.60662 | 0.60662 | 0.0 | 2.30 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.042567 | 0.042567 | 0.042567 | 0.0 | 0.16 Other | | 1.32 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 1894777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894777 -347.34483 -347.34483 -254.02482 303.80623 38.679234 -1104.5599 -347.34483 0 1894800 -347.35118 -347.35118 108.28495 196.42044 54.736506 73.697897 -347.35118 0 1894900 -347.35196 -347.35196 28.476303 18.306109 35.781933 31.340866 -347.35196 0 1895000 -347.35197 -347.35197 0.27627123 -2.7344092 1.5012397 2.0619832 -347.35197 0 1895100 -347.35197 -347.35197 0.72530061 0.82284138 1.6552566 -0.30219619 -347.35197 0 1895200 -347.35197 -347.35197 -0.010393429 0.073502346 -0.059854316 -0.044828317 -347.35197 0 1895300 -347.35197 -347.35197 0.01428691 0.01099714 0.01239043 0.01947316 -347.35197 0 1895400 -347.35197 -347.35197 -0.0080887763 -0.011290091 0.0015313365 -0.014507574 -347.35197 0 1895500 -347.35197 -347.35197 -3.2122764e-05 -3.4822357e-05 -3.0205752e-05 -3.1340184e-05 -347.35197 0 1895552 -347.35197 -347.35197 -6.3643683e-07 2.7321925e-05 3.0530296e-05 -5.9761532e-05 -347.35197 0 Loop time of 27.7701 on 1 procs for 775 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 = -347.34483261 -347.351971149 -347.351971149 Force two-norm initial, final = 1.45457 8.90956e-08 Force max component initial, final = 1.35435 7.32856e-08 Final line search alpha, max atom move = 1 7.32856e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.627 | 24.627 | 24.627 | 0.0 | 88.68 Neigh | 1.4559 | 1.4559 | 1.4559 | 0.0 | 5.24 Comm | 0.4339 | 0.4339 | 0.4339 | 0.0 | 1.56 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0017874 | 0.0017874 | 0.0017874 | 0.0 | 0.01 Other | | 1.251 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 144 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895552 -347.50944 -347.50944 -271.3826 296.5803 56.869175 -1167.5973 -347.50944 0 1895600 -347.51727 -347.51727 15.048396 2.019935 22.237088 20.888165 -347.51727 0 1895700 -347.51761 -347.51761 -1.5431536 0.29929453 -3.0352863 -1.8934689 -347.51761 0 1895800 -347.51761 -347.51761 -4.1802756 -6.6331883 -3.7866538 -2.1209845 -347.51761 0 1895900 -347.51761 -347.51761 0.56792999 0.82241559 -0.74352589 1.6249003 -347.51761 0 1896000 -347.51761 -347.51761 0.040602308 0.06368196 -0.022244651 0.080369617 -347.51761 0 1896100 -347.51761 -347.51761 -6.195917e-05 0.00065003568 0.0012342064 -0.0020701196 -347.51761 0 1896200 -347.51761 -347.51761 -0.012435223 -0.018250671 -0.010805962 -0.0082490358 -347.51761 0 1896300 -347.51761 -347.51761 -0.00015105466 -0.001085934 -7.3572341e-05 0.00070634241 -347.51761 0 1896391 -347.51761 -347.51761 5.2744263e-08 7.3568531e-08 2.3555608e-07 -1.5089182e-07 -347.51761 0 Loop time of 29.8625 on 1 procs for 839 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 = -347.509438787 -347.517613486 -347.517613486 Force two-norm initial, final = 1.53137 2.03782e-09 Force max component initial, final = 1.43116 3.90269e-10 Final line search alpha, max atom move = 1 3.90269e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.012 | 27.012 | 27.012 | 0.0 | 90.46 Neigh | 1.1854 | 1.1854 | 1.1854 | 0.0 | 3.97 Comm | 0.59974 | 0.59974 | 0.59974 | 0.0 | 2.01 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.01 Other | | 1.062 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 1896391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896391 -347.67958 -347.67958 -275.43971 268.10071 84.914164 -1179.334 -347.67958 0 1896400 -347.68568 -347.68568 -639.00847 -619.14709 -780.75862 -517.11969 -347.68568 0 1896500 -347.68812 -347.68812 -3.5720225 -1.4832072 -9.5573375 0.3244771 -347.68812 0 1896600 -347.68816 -347.68816 0.60315415 3.1575822 -2.2043219 0.85620215 -347.68816 0 1896700 -347.68816 -347.68816 0.13713289 -0.41878417 0.60137941 0.22880344 -347.68816 0 1896800 -347.68816 -347.68816 -0.13793244 0.37001763 0.012292693 -0.79610764 -347.68816 0 1896900 -347.68816 -347.68816 -0.039350045 -0.17602482 -0.14197703 0.19995171 -347.68816 0 1897000 -347.68816 -347.68816 -0.077070235 -0.11168794 -0.1230965 0.0035737337 -347.68816 0 1897100 -347.68816 -347.68816 -0.0016307216 0.058432053 -0.0098365325 -0.053487685 -347.68816 0 1897200 -347.68816 -347.68816 -0.0023330547 -0.0012552964 -0.0037413809 -0.0020024867 -347.68816 0 1897300 -347.68816 -347.68816 0.0010526538 0.0013094523 -0.00039247392 0.002240983 -347.68816 0 1897400 -347.68816 -347.68816 -3.1811695e-05 0.00010421341 -5.2471663e-05 -0.00014717683 -347.68816 0 1897500 -347.68816 -347.68816 1.0020137e-06 -5.6314125e-07 2.0641719e-06 1.5050104e-06 -347.68816 0 1897600 -347.68816 -347.68816 4.8976869e-09 -1.852389e-08 2.9621356e-08 3.5955943e-09 -347.68816 0 1897700 -347.68816 -347.68816 -5.3291734e-09 -9.6371808e-09 -5.7521128e-09 -5.9822659e-10 -347.68816 0 Loop time of 46.3581 on 1 procs for 1309 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 = -347.679579377 -347.688161637 -347.688161637 Force two-norm initial, final = 1.54068 1.462e-11 Force max component initial, final = 1.44504 1.18017e-11 Final line search alpha, max atom move = 1 1.18017e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.689 | 42.689 | 42.689 | 0.0 | 92.08 Neigh | 0.89439 | 0.89439 | 0.89439 | 0.0 | 1.93 Comm | 0.76133 | 0.76133 | 0.76133 | 0.0 | 1.64 Output | 0.020984 | 0.020984 | 0.020984 | 0.0 | 0.05 Modify | 0.024428 | 0.024428 | 0.024428 | 0.0 | 0.05 Other | | 1.968 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1897700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897700 -347.84665 -347.84665 -266.41959 214.17859 119.29935 -1132.7367 -347.84665 0 1897800 -347.85455 -347.85455 -65.794647 4.9299823 -66.37023 -135.94369 -347.85455 0 1897900 -347.85474 -347.85474 -10.392576 -9.3685061 -10.64591 -11.163311 -347.85474 0 1898000 -347.85475 -347.85475 0.036949221 -0.36155511 1.4325739 -0.96017108 -347.85475 0 1898100 -347.85475 -347.85475 -0.051312172 -1.6210058 2.083272 -0.6162028 -347.85475 0 1898200 -347.85475 -347.85475 1.1508431 1.0635487 1.1831999 1.2057805 -347.85475 0 1898300 -347.85475 -347.85475 0.1211442 -0.092724005 -0.17767203 0.63382864 -347.85475 0 1898400 -347.85475 -347.85475 0.035916365 0.15033275 0.14400713 -0.18659078 -347.85475 0 1898500 -347.85475 -347.85475 0.06354271 0.079972114 0.080691026 0.029964991 -347.85475 0 1898600 -347.85475 -347.85475 0.043568315 0.074425489 0.07380249 -0.017523032 -347.85475 0 1898700 -347.85475 -347.85475 0.014449081 0.022861842 0.025690206 -0.0052048057 -347.85475 0 1898800 -347.85475 -347.85475 0.0096114006 0.0056950151 0.013510497 0.0096286895 -347.85475 0 1898900 -347.85475 -347.85475 -0.00069197496 -0.0013240647 0.0020945913 -0.0028464514 -347.85475 0 1899000 -347.85475 -347.85475 -0.00011313843 -0.00012824803 -8.3565512e-05 -0.00012760174 -347.85475 0 1899100 -347.85475 -347.85475 1.0023075e-07 2.3677714e-07 1.0960192e-08 5.2954912e-08 -347.85475 0 1899128 -347.85475 -347.85475 -7.4824649e-08 -8.1689527e-08 -9.1470387e-08 -5.1314034e-08 -347.85475 0 Loop time of 50.4829 on 1 procs for 1428 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 = -347.846645224 -347.854752124 -347.854752124 Force two-norm initial, final = 1.47401 1.63934e-10 Force max component initial, final = 1.38746 1.12005e-10 Final line search alpha, max atom move = 1 1.12005e-10 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.655 | 45.655 | 45.655 | 0.0 | 90.44 Neigh | 1.7533 | 1.7533 | 1.7533 | 0.0 | 3.47 Comm | 0.87778 | 0.87778 | 0.87778 | 0.0 | 1.74 Output | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.00 Modify | 0.0034103 | 0.0034103 | 0.0034103 | 0.0 | 0.01 Other | | 2.193 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 167 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 : 1899128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899128 -348.00015 -348.00015 -244.48359 133.10391 159.08917 -1025.6439 -348.00015 0 1899200 -348.00674 -348.00674 -23.156063 2.1292393 -43.754093 -27.843336 -348.00674 0 1899300 -348.0069 -348.0069 1.8486346 4.4425205 3.8724636 -2.7690804 -348.0069 0 1899400 -348.00691 -348.00691 -0.80539467 -2.4715396 0.40380406 -0.34844843 -348.00691 0 1899500 -348.00691 -348.00691 -0.52406815 -0.43079208 -0.42794205 -0.71347032 -348.00691 0 1899600 -348.00691 -348.00691 0.23070917 0.3119754 0.082512119 0.29764001 -348.00691 0 1899700 -348.00691 -348.00691 0.28352621 0.37320762 0.28891018 0.18846084 -348.00691 0 1899800 -348.00691 -348.00691 -0.17237495 -0.32401494 -0.23001194 0.036902017 -348.00691 0 1899900 -348.00691 -348.00691 0.12131452 0.050963065 0.20202696 0.11095355 -348.00691 0 1900000 -348.00691 -348.00691 0.038330961 0.060923238 0.062262908 -0.0081932634 -348.00691 0 1900100 -348.00691 -348.00691 0.079655171 0.10537354 0.099213243 0.034378727 -348.00691 0 1900184 -348.00691 -348.00691 -0.00060790898 0.0094537049 0.010901951 -0.022179382 -348.00691 0 Loop time of 36.9737 on 1 procs for 1056 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 = -348.000154318 -348.006907632 -348.006907632 Force two-norm initial, final = 1.33139 3.40271e-05 Force max component initial, final = 1.25588 2.71638e-05 Final line search alpha, max atom move = 1 2.71638e-05 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.684 | 33.684 | 33.684 | 0.0 | 91.10 Neigh | 1.1153 | 1.1153 | 1.1153 | 0.0 | 3.02 Comm | 0.54259 | 0.54259 | 0.54259 | 0.0 | 1.47 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.01 Other | | 1.629 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 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 : 1900184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900184 -348.12894 -348.12894 -204.69873 28.938843 204.70698 -847.74202 -348.12894 0 1900200 -348.13286 -348.13286 -48.572648 40.880572 -83.321432 -103.27709 -348.13286 0 1900300 -348.13363 -348.13363 0.77346607 0.7788956 -0.26488542 1.806388 -348.13363 0 1900400 -348.13364 -348.13364 1.236777 2.3927264 -0.50609372 1.8236982 -348.13364 0 1900500 -348.13364 -348.13364 0.33892252 0.46759554 0.38280671 0.16636531 -348.13364 0 1900600 -348.13364 -348.13364 -0.058286342 -0.26801981 0.064024903 0.02913588 -348.13364 0 1900700 -348.13364 -348.13364 0.052892607 0.068756446 0.14510684 -0.055185465 -348.13364 0 1900800 -348.13364 -348.13364 0.052793495 0.080513632 0.081121806 -0.0032549534 -348.13364 0 1900900 -348.13364 -348.13364 -0.0017761296 0.0056179787 0.0093596074 -0.020305975 -348.13364 0 1901000 -348.13364 -348.13364 -0.0011679398 -0.00061310392 -0.00092687281 -0.0019638428 -348.13364 0 1901048 -348.13364 -348.13364 -0.00077632126 -0.0024232896 -0.0014320221 0.0015263479 -348.13364 0 Loop time of 30.2542 on 1 procs for 864 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 = -348.128943771 -348.133639514 -348.133639514 Force two-norm initial, final = 1.11004 4.10601e-06 Force max component initial, final = 1.03776 2.96552e-06 Final line search alpha, max atom move = 1 2.96552e-06 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.711 | 27.711 | 27.711 | 0.0 | 91.59 Neigh | 0.73408 | 0.73408 | 0.73408 | 0.0 | 2.43 Comm | 0.42386 | 0.42386 | 0.42386 | 0.0 | 1.40 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.07 Other | | 1.362 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 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 : 1901048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901048 -348.22292 -348.22292 -149.99585 -91.133105 252.72891 -611.58336 -348.22292 0 1901100 -348.22521 -348.22521 -0.74822023 9.395067 34.464766 -46.104493 -348.22521 0 1901200 -348.22541 -348.22541 -20.636223 -26.616425 -27.525916 -7.7663292 -348.22541 0 1901300 -348.22542 -348.22542 -0.59701249 -2.8533926 5.3697026 -4.3073475 -348.22542 0 1901400 -348.22542 -348.22542 -0.38231816 0.0065956548 -0.30018633 -0.8533638 -348.22542 0 1901500 -348.22542 -348.22542 0.18053369 0.057582859 0.23186018 0.25215804 -348.22542 0 1901600 -348.22542 -348.22542 -0.0098891994 -0.082416992 -0.016362795 0.069112189 -348.22542 0 1901700 -348.22542 -348.22542 -0.00011860683 0.0028667009 -0.0045323193 0.0013097979 -348.22542 0 1901800 -348.22542 -348.22542 -0.005960969 0.0010246781 -0.0134368 -0.0054707849 -348.22542 0 1901829 -348.22542 -348.22542 -0.0031340889 0.00064840353 -0.0072449312 -0.002805739 -348.22542 0 Loop time of 28.1136 on 1 procs for 781 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 = -348.222919575 -348.225421036 -348.225421036 Force two-norm initial, final = 0.846725 1.10586e-05 Force max component initial, final = 0.748494 8.86403e-06 Final line search alpha, max atom move = 1 8.86403e-06 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 88.41 Neigh | 1.4145 | 1.4145 | 1.4145 | 0.0 | 5.03 Comm | 0.4018 | 0.4018 | 0.4018 | 0.0 | 1.43 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.07 Modify | 0.018119 | 0.018119 | 0.018119 | 0.0 | 0.06 Other | | 1.403 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1901829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901829 -348.27562 -348.27562 -82.41534 -212.26893 298.30297 -333.28007 -348.27562 0 1901900 -348.27645 -348.27645 8.97876 -7.6515583 17.071183 17.516656 -348.27645 0 1902000 -348.27646 -348.27646 -1.6676705 -0.99979185 -3.367045 -0.63617479 -348.27646 0 1902100 -348.27646 -348.27646 0.014075817 0.07745481 0.1445953 -0.17982266 -348.27646 0 1902198 -348.27646 -348.27646 -0.01621025 -0.12085347 0.041358844 0.030863874 -348.27646 0 Loop time of 13.1724 on 1 procs for 369 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 = -348.2756195 -348.2764565 -348.2764565 Force two-norm initial, final = 0.618623 0.000169312 Force max component initial, final = 0.407824 0.000147891 Final line search alpha, max atom move = 1 0.000147891 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.625 | 11.625 | 11.625 | 0.0 | 88.25 Neigh | 0.61248 | 0.61248 | 0.61248 | 0.0 | 4.65 Comm | 0.2403 | 0.2403 | 0.2403 | 0.0 | 1.82 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.00 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.01 Other | | 0.6938 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1902198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902198 -348.28612 -348.28612 -16.994196 -323.6373 333.15219 -60.497482 -348.28612 0 1902200 -348.28622 -348.28622 -12.041017 3.9753894 -32.370989 -7.7274514 -348.28622 0 1902300 -348.28628 -348.28628 -1.8483204 0.050437833 -3.2529899 -2.3424091 -348.28628 0 1902400 -348.28628 -348.28628 -0.74699197 -1.0628475 -0.15903834 -1.0190901 -348.28628 0 1902500 -348.28628 -348.28628 -0.10981833 0.12596591 -0.072202839 -0.38321807 -348.28628 0 1902600 -348.28628 -348.28628 0.00098239609 -0.011316607 0.014453378 -0.00018958355 -348.28628 0 1902700 -348.28628 -348.28628 0.0042717345 0.022517566 -0.053719721 0.044017358 -348.28628 0 1902733 -348.28628 -348.28628 0.0024102533 -0.010415095 0.018832905 -0.0011870504 -348.28628 0 Loop time of 18.3246 on 1 procs for 535 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 = -348.286120319 -348.286278957 -348.286278957 Force two-norm initial, final = 0.574204 3.64706e-05 Force max component initial, final = 0.407632 2.30372e-05 Final line search alpha, max atom move = 1 2.30372e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.144 | 17.144 | 17.144 | 0.0 | 93.56 Neigh | 0.24506 | 0.24506 | 0.24506 | 0.0 | 1.34 Comm | 0.26573 | 0.26573 | 0.26573 | 0.0 | 1.45 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.01 Other | | 0.6687 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902733 -348.25935 -348.25935 42.312109 -410.08434 353.39276 183.6279 -348.25935 0 1902800 -348.25971 -348.25971 -10.97049 -4.0156313 -13.629254 -15.266583 -348.25971 0 1902900 -348.25972 -348.25972 0.83031024 2.6468199 -1.2380614 1.0821722 -348.25972 0 1903000 -348.25972 -348.25972 0.62650231 -0.57372804 0.75641697 1.696818 -348.25972 0 1903100 -348.25972 -348.25972 -0.029997582 -0.26810665 0.38702683 -0.20891292 -348.25972 0 1903200 -348.25972 -348.25972 -0.058743312 -0.055343832 -0.065811669 -0.055074436 -348.25972 0 1903300 -348.25972 -348.25972 0.01872249 0.022900735 0.018456401 0.014810334 -348.25972 0 1903400 -348.25972 -348.25972 -0.0039503134 -0.010056464 0.0011325274 -0.002927004 -348.25972 0 1903500 -348.25972 -348.25972 -2.9752133e-05 -0.00030288027 0.00023982837 -2.6204496e-05 -348.25972 0 1903600 -348.25972 -348.25972 -2.7444258e-07 -3.053469e-07 -2.7553707e-07 -2.4244376e-07 -348.25972 0 1903612 -348.25972 -348.25972 9.3531575e-07 1.1159874e-06 6.9054448e-07 9.9941538e-07 -348.25972 0 Loop time of 30.8809 on 1 procs for 879 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 = -348.259347149 -348.259724507 -348.259724507 Force two-norm initial, final = 0.702985 2.02177e-09 Force max component initial, final = 0.501755 1.36593e-09 Final line search alpha, max atom move = 1 1.36593e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.283 | 28.283 | 28.283 | 0.0 | 91.59 Neigh | 0.99067 | 0.99067 | 0.99067 | 0.0 | 3.21 Comm | 0.38403 | 0.38403 | 0.38403 | 0.0 | 1.24 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.022387 | 0.022387 | 0.022387 | 0.0 | 0.07 Other | | 1.2 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 98 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903612 -348.20452 -348.20452 88.692625 -460.9474 353.85896 373.16632 -348.20452 0 1903700 -348.20555 -348.20555 -25.147884 -27.79405 -32.996468 -14.653133 -348.20555 0 1903800 -348.20557 -348.20557 0.26787096 0.27009283 0.67366094 -0.1401409 -348.20557 0 1903900 -348.20557 -348.20557 -0.13179276 0.022887228 -0.7458015 0.32753599 -348.20557 0 1904000 -348.20557 -348.20557 -0.050632555 -0.014754158 -0.090238048 -0.04690546 -348.20557 0 1904100 -348.20557 -348.20557 0.02119663 -0.032497145 0.031676426 0.06441061 -348.20557 0 1904200 -348.20557 -348.20557 0.00087377128 0.0040488995 0.0047753754 -0.006202961 -348.20557 0 1904282 -348.20557 -348.20557 -0.0049794855 -0.0039813221 0.0024673722 -0.013424507 -348.20557 0 Loop time of 23.7058 on 1 procs for 670 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 = -348.204518247 -348.205566448 -348.205566448 Force two-norm initial, final = 0.855994 1.74646e-05 Force max component initial, final = 0.564012 1.64247e-05 Final line search alpha, max atom move = 1 1.64247e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.683 | 21.683 | 21.683 | 0.0 | 91.47 Neigh | 0.66849 | 0.66849 | 0.66849 | 0.0 | 2.82 Comm | 0.30643 | 0.30643 | 0.30643 | 0.0 | 1.29 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 1.046 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904282 -348.26893 -348.26893 -102.66484 2.1470968 113.53572 -423.67735 -348.26893 0 1904300 -348.26997 -348.26997 -58.066059 -34.652139 18.234282 -157.78032 -348.26997 0 1904400 -348.27014 -348.27014 -0.15114927 1.3499948 -1.6828929 -0.12054968 -348.27014 0 1904500 -348.27014 -348.27014 -0.88258664 -1.2512064 -0.97999858 -0.41655495 -348.27014 0 1904600 -348.27014 -348.27014 0.0002274823 -0.12122627 0.037873347 0.084035369 -348.27014 0 1904700 -348.27014 -348.27014 -0.051640545 -0.092397521 -0.081689513 0.0191654 -348.27014 0 1904800 -348.27014 -348.27014 2.7442172e-05 3.8364885e-05 -7.1352453e-06 5.1096877e-05 -348.27014 0 1904900 -348.27014 -348.27014 5.417179e-05 6.7652591e-05 8.3186895e-06 8.654409e-05 -348.27014 0 1905000 -348.27014 -348.27014 -8.1360182e-09 -4.6934197e-10 -1.4042864e-08 -9.8958489e-09 -348.27014 0 1905009 -348.27014 -348.27014 2.2192009e-08 -2.1455587e-09 -7.8657631e-08 1.4737922e-07 -348.27014 0 Loop time of 25.8706 on 1 procs for 727 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 = -348.268926073 -348.270142361 -348.270142361 Force two-norm initial, final = 0.558602 2.13258e-10 Force max component initial, final = 0.518455 1.80366e-10 Final line search alpha, max atom move = 1 1.80366e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.775 | 23.775 | 23.775 | 0.0 | 91.90 Neigh | 0.85327 | 0.85327 | 0.85327 | 0.0 | 3.30 Comm | 0.29606 | 0.29606 | 0.29606 | 0.0 | 1.14 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.01 Other | | 0.9434 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1905009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905009 -348.20598 -348.20598 105.05912 -487.87071 371.90667 431.1414 -348.20598 0 1905100 -348.20731 -348.20731 1.3255923 1.1758824 3.9996457 -1.1987511 -348.20731 0 1905200 -348.20732 -348.20732 0.12177496 0.62317578 0.14196171 -0.39981261 -348.20732 0 1905300 -348.20732 -348.20732 -0.76907558 -0.75573428 -0.72507014 -0.82642233 -348.20732 0 1905400 -348.20732 -348.20732 -0.055192437 -0.1810002 0.021034649 -0.0056117612 -348.20732 0 1905500 -348.20732 -348.20732 0.018576452 0.01775765 -0.012503952 0.050475659 -348.20732 0 1905600 -348.20732 -348.20732 0.00015909926 -0.0031291343 -0.0016970212 0.0053034532 -348.20732 0 1905700 -348.20732 -348.20732 -0.011396334 -0.0098408409 -0.0048723035 -0.019475858 -348.20732 0 1905800 -348.20732 -348.20732 -8.6807403e-05 -3.4152522e-05 -0.00011533931 -0.00011093038 -348.20732 0 1905900 -348.20732 -348.20732 -3.5075401e-10 2.2870326e-07 -1.5379072e-07 -7.5964796e-08 -348.20732 0 1905968 -348.20732 -348.20732 3.1819742e-09 4.0600576e-10 8.5769822e-09 5.6293471e-10 -348.20732 0 Loop time of 33.5547 on 1 procs for 959 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 = -348.205982435 -348.207323724 -348.207323724 Force two-norm initial, final = 0.930794 1.38501e-11 Force max component initial, final = 0.596944 1.0493e-11 Final line search alpha, max atom move = 1 1.0493e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.517 | 30.517 | 30.517 | 0.0 | 90.95 Neigh | 0.84046 | 0.84046 | 0.84046 | 0.0 | 2.50 Comm | 0.63685 | 0.63685 | 0.63685 | 0.0 | 1.90 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.002265 | 0.002265 | 0.002265 | 0.0 | 0.01 Other | | 1.558 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1905968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905968 -348.13401 -348.13401 120.79126 -468.34624 335.9376 494.78241 -348.13401 0 1906000 -348.13555 -348.13555 0.36552362 5.5269885 1.9671949 -6.3976125 -348.13555 0 1906100 -348.13566 -348.13566 0.22029195 6.3934087 -2.1593412 -3.5731916 -348.13566 0 1906200 -348.13566 -348.13566 0.17399485 -0.098512955 0.038289452 0.58220805 -348.13566 0 1906300 -348.13566 -348.13566 -0.0085216304 -0.051487476 -0.091624833 0.11754742 -348.13566 0 1906400 -348.13566 -348.13566 -0.012438961 0.010255765 -0.053844761 0.0062721142 -348.13566 0 1906500 -348.13566 -348.13566 0.0015972719 0.01550397 0.00016044981 -0.010872604 -348.13566 0 1906600 -348.13566 -348.13566 -0.014641272 -0.016720055 -0.0215786 -0.0056251626 -348.13566 0 1906622 -348.13566 -348.13566 0.00040136039 0.0014079782 0.0019654873 -0.0021693842 -348.13566 0 Loop time of 23.0789 on 1 procs for 654 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 = -348.134008161 -348.135663633 -348.135663633 Force two-norm initial, final = 0.946619 5.09861e-06 Force max component initial, final = 0.605464 2.6544e-06 Final line search alpha, max atom move = 1 2.6544e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.017 | 21.017 | 21.017 | 0.0 | 91.06 Neigh | 0.72092 | 0.72092 | 0.72092 | 0.0 | 3.12 Comm | 0.32431 | 0.32431 | 0.32431 | 0.0 | 1.41 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022081 | 0.022081 | 0.022081 | 0.0 | 0.10 Other | | 0.9945 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1906622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906622 -348.06285 -348.06285 122.20515 -418.23331 289.53135 495.31742 -348.06285 0 1906700 -348.06443 -348.06443 -1.7054693 -2.6441412 -0.17191526 -2.3003516 -348.06443 0 1906800 -348.06445 -348.06445 -0.49295378 -1.1922237 -0.38338735 0.096749676 -348.06445 0 1906900 -348.06445 -348.06445 0.48281544 0.18710686 0.023287327 1.2380521 -348.06445 0 1907000 -348.06445 -348.06445 -0.0036948752 -0.0042322449 -0.0051728399 -0.0016795409 -348.06445 0 1907014 -348.06445 -348.06445 0.00259793 0.0083082063 0.0077661434 -0.0082805598 -348.06445 0 Loop time of 14.0712 on 1 procs for 392 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 = -348.062853209 -348.064450327 -348.064450327 Force two-norm initial, final = 0.886967 1.73164e-05 Force max component initial, final = 0.606194 1.0172e-05 Final line search alpha, max atom move = 1 1.0172e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 90.58 Neigh | 0.55499 | 0.55499 | 0.55499 | 0.0 | 3.94 Comm | 0.22256 | 0.22256 | 0.22256 | 0.0 | 1.58 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.0023818 | 0.0023818 | 0.0023818 | 0.0 | 0.02 Other | | 0.5452 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1907014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907014 -347.99987 -347.99987 108.32673 -348.09006 232.83861 440.23164 -347.99987 0 1907100 -348.0011 -348.0011 9.6637843 21.912114 13.862554 -6.7833158 -348.0011 0 1907200 -348.00112 -348.00112 -3.6303699 -2.7033963 -3.8820227 -4.3056906 -348.00112 0 1907300 -348.00112 -348.00112 -0.48678216 -0.49313937 -1.2300781 0.26287101 -348.00112 0 1907400 -348.00112 -348.00112 0.22300743 -0.096952911 0.48595745 0.28001775 -348.00112 0 1907500 -348.00112 -348.00112 0.051282622 0.043039363 -0.072149887 0.18295839 -348.00112 0 1907600 -348.00112 -348.00112 0.1238947 -0.0030772964 0.14721228 0.22754912 -348.00112 0 1907700 -348.00112 -348.00112 -0.031954958 -0.051601845 -0.054490512 0.010227483 -348.00112 0 1907800 -348.00112 -348.00112 -0.0050238623 -0.0067504736 -0.0048940279 -0.0034270854 -348.00112 0 1907900 -348.00112 -348.00112 -0.00016496747 -0.00034661814 -0.00023410565 8.5821376e-05 -348.00112 0 1907964 -348.00112 -348.00112 -0.00019766416 -0.00027299072 -0.00017595432 -0.00014404745 -348.00112 0 Loop time of 33.468 on 1 procs for 950 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 = -347.999874329 -348.001119211 -348.001119211 Force two-norm initial, final = 0.760348 4.40201e-07 Force max component initial, final = 0.538846 3.34252e-07 Final line search alpha, max atom move = 1 3.34252e-07 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 91.96 Neigh | 0.8588 | 0.8588 | 0.8588 | 0.0 | 2.57 Comm | 0.57723 | 0.57723 | 0.57723 | 0.0 | 1.72 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0022125 | 0.0022125 | 0.0022125 | 0.0 | 0.01 Other | | 1.252 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 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 : 1907964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907964 -347.95043 -347.95043 85.407307 -262.02425 172.30986 345.93632 -347.95043 0 1908000 -347.95116 -347.95116 10.879992 17.201303 5.0285273 10.410145 -347.95116 0 1908100 -347.9512 -347.9512 0.12802071 -3.9280472 -3.8675871 8.1796964 -347.9512 0 1908200 -347.9512 -347.9512 -1.2338313 -1.1229533 -0.92725269 -1.6512878 -347.9512 0 1908300 -347.9512 -347.9512 0.1960913 0.035608221 0.010952272 0.5417134 -347.9512 0 1908400 -347.9512 -347.9512 -0.080965368 -0.16222319 -0.20383283 0.12315992 -347.9512 0 1908500 -347.9512 -347.9512 -0.0062139203 -0.013401016 -0.0092169583 0.0039762132 -347.9512 0 1908600 -347.9512 -347.9512 0.0011708296 0.00074268624 0.0012417551 0.0015280476 -347.9512 0 1908700 -347.9512 -347.9512 2.2355084e-06 -0.00063213628 -0.00065894843 0.0012977912 -347.9512 0 1908800 -347.9512 -347.9512 3.8316005e-08 -2.3289889e-07 1.8518867e-07 1.6265823e-07 -347.9512 0 1908900 -347.9512 -347.9512 1.8589497e-09 1.5256467e-08 -3.3585932e-09 -6.3210243e-09 -347.9512 0 1908986 -347.9512 -347.9512 2.9502988e-09 9.7081438e-09 1.7844115e-09 -2.6416588e-09 -347.9512 0 Loop time of 35.6179 on 1 procs for 1022 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 = -347.950428871 -347.951199879 -347.951199879 Force two-norm initial, final = 0.585032 1.29492e-11 Force max component initial, final = 0.423477 1.18872e-11 Final line search alpha, max atom move = 1 1.18872e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.106 | 33.106 | 33.106 | 0.0 | 92.95 Neigh | 0.46962 | 0.46962 | 0.46962 | 0.0 | 1.32 Comm | 0.75272 | 0.75272 | 0.75272 | 0.0 | 2.11 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.01 Other | | 1.286 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 1908986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908986 -347.9181 -347.9181 54.875677 -168.15387 106.94294 225.83796 -347.9181 0 1909000 -347.91837 -347.91837 -15.739742 4.761821 -75.572984 23.591937 -347.91837 0 1909100 -347.91843 -347.91843 -1.3694019 -3.3946276 0.15515652 -0.86873471 -347.91843 0 1909200 -347.91843 -347.91843 0.84901513 0.69110571 1.0305766 0.82536307 -347.91843 0 1909300 -347.91843 -347.91843 -0.57918567 -1.1387593 -0.037102574 -0.56169516 -347.91843 0 1909400 -347.91843 -347.91843 -0.54384594 -0.47032107 -1.1275801 -0.033636667 -347.91843 0 1909500 -347.91843 -347.91843 -0.26556678 -0.62809206 0.02875852 -0.1973668 -347.91843 0 1909600 -347.91843 -347.91843 0.01830088 0.031876662 0.041392207 -0.018366228 -347.91843 0 1909700 -347.91843 -347.91843 1.8877387e-05 0.0021469374 -0.0019529799 -0.00013732536 -347.91843 0 1909800 -347.91843 -347.91843 -0.00051744519 -0.00085076837 -0.0010869907 0.00038542351 -347.91843 0 1909900 -347.91843 -347.91843 -0.00020469167 0.00019705514 8.1108518e-05 -0.00089223866 -347.91843 0 1909998 -347.91843 -347.91843 -7.5384e-05 0.00020698995 0.00010194144 -0.00053508339 -347.91843 0 Loop time of 34.8663 on 1 procs for 1012 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 = -347.918096433 -347.918429098 -347.918429098 Force two-norm initial, final = 0.377793 8.44807e-07 Force max component initial, final = 0.276481 6.55047e-07 Final line search alpha, max atom move = 1 6.55047e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.445 | 32.445 | 32.445 | 0.0 | 93.05 Neigh | 0.2846 | 0.2846 | 0.2846 | 0.0 | 0.82 Comm | 0.47152 | 0.47152 | 0.47152 | 0.0 | 1.35 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.043546 | 0.043546 | 0.043546 | 0.0 | 0.12 Other | | 1.622 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1909998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909998 -347.90496 -347.90496 24.913427 -65.132669 43.594064 96.278888 -347.90496 0 1910000 -347.90497 -347.90497 11.078335 22.08021 12.469025 -1.3142306 -347.90497 0 1910100 -347.90502 -347.90502 -0.34233759 0.81486054 -0.69473288 -1.1471404 -347.90502 0 1910200 -347.90502 -347.90502 0.60678423 0.94901412 0.49561162 0.37572694 -347.90502 0 1910300 -347.90502 -347.90502 0.24455705 0.11010379 1.1204797 -0.49691231 -347.90502 0 1910400 -347.90502 -347.90502 -0.16504159 -0.063090097 -0.15342462 -0.27861005 -347.90502 0 1910500 -347.90502 -347.90502 -0.34764098 -0.098252085 -0.63471472 -0.30995612 -347.90502 0 1910600 -347.90502 -347.90502 -0.11620864 -0.22138127 -0.054005131 -0.073239527 -347.90502 0 1910700 -347.90502 -347.90502 0.0022079449 0.0031246731 0.0016277537 0.0018714078 -347.90502 0 1910800 -347.90502 -347.90502 8.3540899e-07 4.7485049e-07 1.2417311e-06 7.8964537e-07 -347.90502 0 1910884 -347.90502 -347.90502 -5.8707638e-08 4.5181389e-08 -1.0869235e-07 -1.1261196e-07 -347.90502 0 Loop time of 30.5436 on 1 procs for 886 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 = -347.904960256 -347.905024922 -347.905024922 Force two-norm initial, final = 0.156221 2.14246e-10 Force max component initial, final = 0.117876 1.37871e-10 Final line search alpha, max atom move = 1 1.37871e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.065 | 28.065 | 28.065 | 0.0 | 91.89 Neigh | 0.22472 | 0.22472 | 0.22472 | 0.0 | 0.74 Comm | 0.52883 | 0.52883 | 0.52883 | 0.0 | 1.73 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0020556 | 0.0020556 | 0.0020556 | 0.0 | 0.01 Other | | 1.722 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 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 : 1910884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910884 -347.91188 -347.91188 -13.165629 32.049664 -21.764738 -49.781811 -347.91188 0 1910900 -347.91189 -347.91189 0.87025029 5.5555315 -0.729363 -2.2154177 -347.91189 0 1911000 -347.9119 -347.9119 -0.023664148 -1.0938118 0.91255927 0.11026007 -347.9119 0 1911100 -347.9119 -347.9119 -0.24169796 -0.44610559 -0.88906582 0.61007753 -347.9119 0 1911200 -347.9119 -347.9119 -0.093110303 -0.095366779 0.004134821 -0.18809895 -347.9119 0 1911300 -347.9119 -347.9119 0.31219158 0.52963712 0.51691122 -0.10997361 -347.9119 0 1911400 -347.9119 -347.9119 0.024064582 0.022135186 0.029101521 0.020957039 -347.9119 0 1911500 -347.9119 -347.9119 0.00013035687 -0.00043873845 0.0011178693 -0.00028806022 -347.9119 0 1911558 -347.9119 -347.9119 0.000122251 0.00014001114 0.00011191452 0.00011482736 -347.9119 0 Loop time of 23.3841 on 1 procs for 674 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 = -347.911875039 -347.911898475 -347.911898475 Force two-norm initial, final = 0.0802056 9.72584e-07 Force max component initial, final = 0.0609503 2.09088e-07 Final line search alpha, max atom move = 1 2.09088e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.661 | 21.661 | 21.661 | 0.0 | 92.63 Neigh | 0.27438 | 0.27438 | 0.27438 | 0.0 | 1.17 Comm | 0.33463 | 0.33463 | 0.33463 | 0.0 | 1.43 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015559 | 0.0015559 | 0.0015559 | 0.0 | 0.01 Other | | 1.112 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52145 ave 52145 max 52145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52145 Ave neighs/atom = 449.526 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 : 1911558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911558 -347.93839 -347.93839 -44.160706 133.30635 -84.766471 -181.022 -347.93839 0 1911600 -347.9386 -347.9386 -6.6493889 -10.497435 -12.280777 2.8300451 -347.9386 0 1911700 -347.93861 -347.93861 0.28982182 -0.70493523 0.26455729 1.3098434 -347.93861 0 1911800 -347.93861 -347.93861 0.10476505 0.28770647 -0.12451009 0.15109878 -347.93861 0 1911900 -347.93861 -347.93861 -0.25177864 -0.03734862 -0.50640092 -0.21158638 -347.93861 0 1912000 -347.93861 -347.93861 0.0060571596 0.010692862 0.095357077 -0.08787846 -347.93861 0 1912070 -347.93861 -347.93861 -0.0011610274 -0.012389666 -0.0075345636 0.016441148 -347.93861 0 Loop time of 17.2977 on 1 procs for 512 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 = -347.938387189 -347.938606196 -347.938606196 Force two-norm initial, final = 0.301435 3.05218e-05 Force max component initial, final = 0.221631 2.01301e-05 Final line search alpha, max atom move = 1 2.01301e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.817 | 15.817 | 15.817 | 0.0 | 91.44 Neigh | 0.41131 | 0.41131 | 0.41131 | 0.0 | 2.38 Comm | 0.39312 | 0.39312 | 0.39312 | 0.0 | 2.27 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.01 Other | | 0.6744 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912070 -347.98277 -347.98277 -74.154279 226.25986 -146.38546 -302.33724 -347.98277 0 1912100 -347.98332 -347.98332 -23.069805 -27.986787 -39.982281 -1.2403474 -347.98332 0 1912200 -347.98337 -347.98337 1.3727753 4.25606 4.7577271 -4.8954613 -347.98337 0 1912300 -347.98337 -347.98337 -2.1421984 -1.0206112 -4.7833909 -0.62259309 -347.98337 0 1912400 -347.98337 -347.98337 -0.3186627 0.4480037 -1.0600386 -0.34395317 -347.98337 0 1912500 -347.98337 -347.98337 0.0054360491 -0.011428666 0.022625485 0.0051113278 -347.98337 0 1912600 -347.98337 -347.98337 -0.00063180777 -0.00028116838 -0.0025729039 0.00095864894 -347.98337 0 1912700 -347.98337 -347.98337 -1.5166316e-06 -5.8927467e-06 -1.5329009e-07 1.4961419e-06 -347.98337 0 1912795 -347.98337 -347.98337 9.7525795e-09 -5.039574e-08 5.5904656e-08 2.3748822e-08 -347.98337 0 Loop time of 24.6325 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.982767636 -347.983369623 -347.983369623 Force two-norm initial, final = 0.507548 4.98919e-10 Force max component initial, final = 0.370143 1.00424e-10 Final line search alpha, max atom move = 1 1.00424e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.155 | 22.155 | 22.155 | 0.0 | 89.94 Neigh | 0.96595 | 0.96595 | 0.96595 | 0.0 | 3.92 Comm | 0.60282 | 0.60282 | 0.60282 | 0.0 | 2.45 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.01 Other | | 0.9067 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1912795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912795 -348.04191 -348.04191 -98.808518 310.90529 -205.41871 -401.91214 -348.04191 0 1912800 -348.0426 -348.0426 -117.48832 -41.362415 -233.62403 -77.478522 -348.0426 0 1912900 -348.04296 -348.04296 3.5981511 10.536324 -12.209462 12.46759 -348.04296 0 1913000 -348.04298 -348.04298 -1.4891236 -0.40901142 -1.8446912 -2.2136681 -348.04298 0 1913100 -348.04298 -348.04298 0.28361342 0.21263564 0.25858839 0.37961623 -348.04298 0 1913200 -348.04298 -348.04298 0.056300709 0.088859942 0.036194045 0.043848141 -348.04298 0 1913300 -348.04298 -348.04298 -0.010962081 -0.074512096 -0.041097462 0.082723317 -348.04298 0 1913400 -348.04298 -348.04298 -0.032087696 -0.054388908 -0.029803963 -0.012070218 -348.04298 0 1913405 -348.04298 -348.04298 0.0052500014 0.024728445 -0.00033113111 -0.0086473095 -348.04298 0 Loop time of 20.9105 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.041913354 -348.042979142 -348.042979142 Force two-norm initial, final = 0.686077 4.42659e-05 Force max component initial, final = 0.492016 3.02631e-05 Final line search alpha, max atom move = 1 3.02631e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.63 | 18.63 | 18.63 | 0.0 | 89.09 Neigh | 1.0841 | 1.0841 | 1.0841 | 0.0 | 5.18 Comm | 0.38573 | 0.38573 | 0.38573 | 0.0 | 1.84 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.8089 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913405 -348.11106 -348.11106 -114.98264 381.73087 -260.2761 -466.4027 -348.11106 0 1913500 -348.11252 -348.11252 -3.1411811 -1.1111573 -7.2795181 -1.0328678 -348.11252 0 1913600 -348.11253 -348.11253 0.040029733 0.0032667511 -0.65980004 0.77662249 -348.11253 0 1913700 -348.11253 -348.11253 0.12192417 0.062732802 0.48002454 -0.17698483 -348.11253 0 1913800 -348.11253 -348.11253 0.025831524 0.070509998 0.026236252 -0.019251678 -348.11253 0 1913900 -348.11253 -348.11253 4.2290527e-05 -0.0034603237 -0.0049309246 0.0085181199 -348.11253 0 1914000 -348.11253 -348.11253 -2.3638515e-05 5.6469694e-05 -1.0109035e-06 -0.00012637434 -348.11253 0 1914073 -348.11253 -348.11253 2.0717567e-05 -1.3046075e-05 1.7886843e-05 5.7311934e-05 -348.11253 0 Loop time of 22.6316 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.111064725 -348.112527388 -348.112527388 Force two-norm initial, final = 0.820635 8.11652e-08 Force max component initial, final = 0.570902 7.01593e-08 Final line search alpha, max atom move = 1 7.01593e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.245 | 20.245 | 20.245 | 0.0 | 89.45 Neigh | 1.0111 | 1.0111 | 1.0111 | 0.0 | 4.47 Comm | 0.40442 | 0.40442 | 0.40442 | 0.0 | 1.79 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.0014532 | 0.0014532 | 0.0014532 | 0.0 | 0.01 Other | | 0.9697 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 97 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914073 -348.18356 -348.18356 -117.27914 437.98644 -307.21512 -482.60874 -348.18356 0 1914100 -348.18505 -348.18505 0.81018934 4.7939551 -35.855047 33.49166 -348.18505 0 1914200 -348.18519 -348.18519 -0.3381971 -5.4491079 0.34239868 4.0921179 -348.18519 0 1914300 -348.18519 -348.18519 0.21353769 0.66680936 0.78231636 -0.80851265 -348.18519 0 1914400 -348.18519 -348.18519 -0.42147714 -0.52086615 -0.49707765 -0.24648762 -348.18519 0 1914500 -348.18519 -348.18519 -0.5044909 0.03276477 -0.5844004 -0.96183708 -348.18519 0 1914600 -348.18519 -348.18519 -0.053862363 0.0086263193 -0.04142409 -0.12878932 -348.18519 0 1914700 -348.18519 -348.18519 -0.019453456 0.026414941 -0.037601225 -0.047174085 -348.18519 0 1914800 -348.18519 -348.18519 -0.0086271 -0.0029885261 -0.018235692 -0.0046570816 -348.18519 0 1914900 -348.18519 -348.18519 0.00011146675 -0.00018847702 5.8045375e-05 0.00046483189 -348.18519 0 1914947 -348.18519 -348.18519 -0.0016285248 -0.0013852333 -0.0016761723 -0.0018241686 -348.18519 0 Loop time of 28.7353 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.183563705 -348.185187482 -348.185187482 Force two-norm initial, final = 0.898712 3.52145e-06 Force max component initial, final = 0.590666 2.23283e-06 Final line search alpha, max atom move = 1 2.23283e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.61 | 26.61 | 26.61 | 0.0 | 92.60 Neigh | 0.45544 | 0.45544 | 0.45544 | 0.0 | 1.58 Comm | 0.4046 | 0.4046 | 0.4046 | 0.0 | 1.41 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.0019286 | 0.0019286 | 0.0019286 | 0.0 | 0.01 Other | | 1.263 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 1914947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914947 -348.2508 -348.2508 -108.42431 466.53728 -346.96159 -444.84861 -348.2508 0 1915000 -348.25216 -348.25216 -20.462708 -38.738534 -22.887844 0.23825428 -348.25216 0 1915100 -348.25224 -348.25224 -1.2276227 -0.29424154 -3.8240853 0.43545885 -348.25224 0 1915200 -348.25225 -348.25225 0.71021851 0.45181418 1.4230427 0.25579862 -348.25225 0 1915300 -348.25225 -348.25225 1.221844 0.64665433 0.94733261 2.0715452 -348.25225 0 1915400 -348.25225 -348.25225 -0.11738515 -0.12513125 -0.08896573 -0.13805846 -348.25225 0 1915500 -348.25225 -348.25225 0.0016713427 -0.0019436555 -0.0043319988 0.011289683 -348.25225 0 1915600 -348.25225 -348.25225 0.00084388225 0.0030176816 -0.00028298452 -0.00020305035 -348.25225 0 1915700 -348.25225 -348.25225 -9.8598622e-07 -7.3956472e-06 1.3813457e-05 -9.3757682e-06 -348.25225 0 1915798 -348.25225 -348.25225 -2.9323507e-08 -8.0595184e-09 -1.6181477e-07 8.190377e-08 -348.25225 0 Loop time of 28.615 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.250804757 -348.252248541 -348.252248541 Force two-norm initial, final = 0.910128 2.25946e-10 Force max component initial, final = 0.570924 1.98046e-10 Final line search alpha, max atom move = 1 1.98046e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.972 | 25.972 | 25.972 | 0.0 | 90.76 Neigh | 1.1161 | 1.1161 | 1.1161 | 0.0 | 3.90 Comm | 0.44206 | 0.44206 | 0.44206 | 0.0 | 1.54 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018539 | 0.0018539 | 0.0018539 | 0.0 | 0.01 Other | | 1.083 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 1915798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915798 -348.30255 -348.30255 -83.944265 464.99677 -375.12025 -341.70931 -348.30255 0 1915800 -348.30277 -348.30277 -48.688598 -66.93786 -50.765981 -28.361952 -348.30277 0 1915900 -348.30349 -348.30349 4.4736476 13.499404 0.48748403 -0.56594546 -348.30349 0 1916000 -348.30349 -348.30349 0.57669542 0.45103939 0.66115086 0.61789601 -348.30349 0 1916100 -348.3035 -348.3035 0.88357969 1.0407516 1.0694517 0.54053572 -348.3035 0 1916200 -348.3035 -348.3035 -0.01786707 -0.038624595 -0.020183417 0.0052068036 -348.3035 0 1916300 -348.3035 -348.3035 0.00053437337 -0.028939618 -0.012404552 0.042947291 -348.3035 0 1916375 -348.3035 -348.3035 -0.00099704302 -0.0048144593 -0.0026845614 0.0045078917 -348.3035 0 Loop time of 19.236 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.30255391 -348.303495083 -348.303495083 Force two-norm initial, final = 0.851259 1.00311e-05 Force max component initial, final = 0.568975 5.88844e-06 Final line search alpha, max atom move = 1 5.88844e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.731 | 17.731 | 17.731 | 0.0 | 92.17 Neigh | 0.49878 | 0.49878 | 0.49878 | 0.0 | 2.59 Comm | 0.24251 | 0.24251 | 0.24251 | 0.0 | 1.26 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.01 Other | | 0.7625 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1916375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916375 -348.32798 -348.32798 -39.909244 433.4344 -385.59912 -167.56301 -348.32798 0 1916400 -348.32832 -348.32832 -0.14809347 8.1164174 -1.3924139 -7.1682839 -348.32832 0 1916500 -348.32835 -348.32835 -0.12663053 -0.17261473 -0.60626167 0.39898481 -348.32835 0 1916600 -348.32835 -348.32835 0.29642981 -0.39464606 0.89993506 0.38400045 -348.32835 0 1916700 -348.32835 -348.32835 -0.2930452 -0.38474374 -0.1657613 -0.32863056 -348.32835 0 1916800 -348.32835 -348.32835 -0.13175824 -0.12061128 0.032902195 -0.30756565 -348.32835 0 1916900 -348.32835 -348.32835 0.024633829 0.040893916 0.030238332 0.0027692382 -348.32835 0 1916927 -348.32835 -348.32835 -0.017878395 -0.044829656 -0.081521007 0.072715477 -348.32835 0 Loop time of 19.0014 on 1 procs for 552 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 = -348.327981687 -348.328346889 -348.328346889 Force two-norm initial, final = 0.741604 0.000144694 Force max component initial, final = 0.530309 9.97659e-05 Final line search alpha, max atom move = 1 9.97659e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.432 | 17.432 | 17.432 | 0.0 | 91.74 Neigh | 0.3546 | 0.3546 | 0.3546 | 0.0 | 1.87 Comm | 0.36829 | 0.36829 | 0.36829 | 0.0 | 1.94 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012548 | 0.0012548 | 0.0012548 | 0.0 | 0.01 Other | | 0.8445 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 48 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 : 1916927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916927 -348.31747 -348.31747 17.363034 364.37939 -377.45117 65.160885 -348.31747 0 1917000 -348.31766 -348.31766 -8.3134062 -4.6788854 -14.611118 -5.6502155 -348.31766 0 1917100 -348.31766 -348.31766 -0.66950289 1.143699 -0.47228526 -2.6799225 -348.31766 0 1917200 -348.31766 -348.31766 -1.9697614 -2.4684232 -0.71287561 -2.7279854 -348.31766 0 1917300 -348.31766 -348.31766 -0.035741229 -0.050504496 -0.010416566 -0.046302626 -348.31766 0 1917400 -348.31766 -348.31766 -0.019470288 0.0070512859 -0.00086327827 -0.064598871 -348.31766 0 1917500 -348.31766 -348.31766 0.12357776 0.10868667 0.10683195 0.15521465 -348.31766 0 1917600 -348.31766 -348.31766 0.0023565533 0.0033940306 0.0087497412 -0.0050741118 -348.31766 0 1917700 -348.31766 -348.31766 -2.679307e-05 0.00019253005 0.0001441408 -0.00041705006 -348.31766 0 1917785 -348.31766 -348.31766 1.4560849e-08 -1.1266127e-07 -2.5744178e-08 1.8208799e-07 -348.31766 0 Loop time of 29.7306 on 1 procs for 858 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 = -348.3174732 -348.31766202 -348.31766202 Force two-norm initial, final = 0.647859 4.10819e-10 Force max component initial, final = 0.461794 2.22774e-10 Final line search alpha, max atom move = 1 2.22774e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.784 | 27.784 | 27.784 | 0.0 | 93.45 Neigh | 0.32392 | 0.32392 | 0.32392 | 0.0 | 1.09 Comm | 0.55215 | 0.55215 | 0.55215 | 0.0 | 1.86 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0019879 | 0.0019879 | 0.0019879 | 0.0 | 0.01 Other | | 1.068 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1917785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917785 -348.26513 -348.26513 87.292166 264.056 -352.68959 350.51009 -348.26513 0 1917800 -348.26588 -348.26588 -15.939094 -27.736973 -10.618552 -9.4617562 -348.26588 0 1917900 -348.26602 -348.26602 4.6403592 8.1739973 9.8120457 -4.0649653 -348.26602 0 1918000 -348.26603 -348.26603 -1.7214478 0.0058263414 -0.75418572 -4.4159839 -348.26603 0 1918100 -348.26603 -348.26603 0.68224942 1.188522 1.5312833 -0.67305707 -348.26603 0 1918200 -348.26603 -348.26603 -0.20960086 0.40731289 -0.17118256 -0.86493291 -348.26603 0 1918300 -348.26603 -348.26603 -0.064781289 -0.062910917 -0.026538549 -0.1048944 -348.26603 0 1918400 -348.26603 -348.26603 0.021194264 0.04419078 0.027228041 -0.0078360294 -348.26603 0 1918500 -348.26603 -348.26603 -0.00023782358 -0.00023403443 0.0019093771 -0.0023888134 -348.26603 0 1918600 -348.26603 -348.26603 -0.00050352984 7.7631614e-05 0.0003917077 -0.0019799288 -348.26603 0 1918700 -348.26603 -348.26603 -0.00022939004 0.00038130447 -0.00010872951 -0.00096074507 -348.26603 0 1918800 -348.26603 -348.26603 -0.00019743271 0.0006242112 -0.00026193331 -0.00095457601 -348.26603 0 1918900 -348.26603 -348.26603 -5.0537524e-07 1.6617668e-05 -1.0649219e-05 -7.484574e-06 -348.26603 0 1918924 -348.26603 -348.26603 5.3060256e-08 1.074894e-06 -1.0073548e-06 9.1641591e-08 -348.26603 0 Loop time of 39.5374 on 1 procs for 1139 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 = -348.265128604 -348.266028268 -348.266028268 Force two-norm initial, final = 0.701059 1.83094e-09 Force max component initial, final = 0.431507 1.315e-09 Final line search alpha, max atom move = 1 1.315e-09 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.387 | 36.387 | 36.387 | 0.0 | 92.03 Neigh | 0.71997 | 0.71997 | 0.71997 | 0.0 | 1.82 Comm | 0.53434 | 0.53434 | 0.53434 | 0.0 | 1.35 Output | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.00 Modify | 0.023056 | 0.023056 | 0.023056 | 0.0 | 0.06 Other | | 1.872 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1918924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918924 -348.17057 -348.17057 158.70937 143.9976 -312.69239 644.82291 -348.17057 0 1919000 -348.17318 -348.17318 0.92568041 -2.5692911 -1.6441004 6.9904326 -348.17318 0 1919100 -348.17323 -348.17323 -0.45538775 -4.5256319 3.7805354 -0.62106666 -348.17323 0 1919200 -348.17323 -348.17323 -0.52092069 -0.3184502 1.2315284 -2.4758403 -348.17323 0 1919300 -348.17323 -348.17323 0.084172911 0.30745419 -0.028827696 -0.026107758 -348.17323 0 1919400 -348.17323 -348.17323 -0.010099332 -0.0048303674 -0.0061642506 -0.019303379 -348.17323 0 1919500 -348.17323 -348.17323 0.032228738 0.062969731 0.010778238 0.022938244 -348.17323 0 1919580 -348.17323 -348.17323 0.00056591227 0.00073014429 0.00086232634 0.00010526617 -348.17323 0 Loop time of 23.1366 on 1 procs for 656 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 = -348.170571896 -348.173229883 -348.173229883 Force two-norm initial, final = 0.924608 2.44608e-06 Force max component initial, final = 0.788993 1.0555e-06 Final line search alpha, max atom move = 1 1.0555e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 90.58 Neigh | 0.83172 | 0.83172 | 0.83172 | 0.0 | 3.59 Comm | 0.37687 | 0.37687 | 0.37687 | 0.0 | 1.63 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.01 Other | | 0.9692 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 1919580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919580 -348.03939 -348.03939 218.90217 13.873713 -264.69262 907.5254 -348.03939 0 1919600 -348.04376 -348.04376 -30.466746 -39.269785 -8.8791368 -43.251315 -348.04376 0 1919700 -348.04444 -348.04444 -29.828025 -58.744446 -27.946958 -2.7926706 -348.04444 0 1919800 -348.04446 -348.04446 -2.0626401 -2.4810111 -0.11706727 -3.589842 -348.04446 0 1919900 -348.04446 -348.04446 1.4573765 1.4094837 1.273306 1.6893397 -348.04446 0 1920000 -348.04446 -348.04446 0.12948114 0.24268884 0.12666571 0.019088884 -348.04446 0 1920100 -348.04446 -348.04446 0.1580685 0.067111922 0.13174046 0.27535312 -348.04446 0 1920200 -348.04446 -348.04446 0.037592031 -0.02320872 -0.02427275 0.16025756 -348.04446 0 1920300 -348.04446 -348.04446 0.30999405 0.28942896 0.38349214 0.25706106 -348.04446 0 1920400 -348.04446 -348.04446 -0.035533173 -0.041780842 -0.038844489 -0.025974186 -348.04446 0 1920500 -348.04446 -348.04446 -0.0079723404 -0.012387396 -0.01330083 0.0017712045 -348.04446 0 1920600 -348.04446 -348.04446 0.012796946 0.031730427 0.011233545 -0.0045731337 -348.04446 0 1920700 -348.04446 -348.04446 -0.00097117728 -0.0013242975 -0.0014457765 -0.00014345779 -348.04446 0 1920748 -348.04446 -348.04446 -0.0029393793 -0.00037031676 -0.0024226633 -0.0060251579 -348.04446 0 Loop time of 38.8615 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.039390606 -348.04446312 -348.04446312 Force two-norm initial, final = 1.20291 8.22836e-06 Force max component initial, final = 1.11061 7.37211e-06 Final line search alpha, max atom move = 1 7.37211e-06 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.46 | 35.46 | 35.46 | 0.0 | 91.25 Neigh | 1.2467 | 1.2467 | 1.2467 | 0.0 | 3.21 Comm | 0.61974 | 0.61974 | 0.61974 | 0.0 | 1.59 Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 Modify | 0.0025494 | 0.0025494 | 0.0025494 | 0.0 | 0.01 Other | | 1.532 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1920748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920748 -347.88146 -347.88146 268.78657 -104.88904 -213.33215 1124.5809 -347.88146 0 1920800 -347.88861 -347.88861 -11.014445 2.8960863 5.5276912 -41.467111 -347.88861 0 1920900 -347.88892 -347.88892 7.0459108 16.7545 4.9024495 -0.51921659 -347.88892 0 1921000 -347.88893 -347.88893 -1.1266893 -0.67871347 -1.3246517 -1.3767028 -347.88893 0 1921100 -347.88893 -347.88893 -0.0048147412 -0.055789811 -0.086622739 0.12796833 -347.88893 0 1921200 -347.88893 -347.88893 0.10301482 0.22547775 -0.31608993 0.39965664 -347.88893 0 1921300 -347.88893 -347.88893 0.030318333 0.1359039 0.089778558 -0.13472746 -347.88893 0 1921400 -347.88893 -347.88893 0.057116153 0.086612245 0.092506607 -0.0077703934 -347.88893 0 1921500 -347.88893 -347.88893 -0.014186076 0.0015392319 0.003729599 -0.04782706 -347.88893 0 1921600 -347.88893 -347.88893 0.0049460396 0.015059414 0.017083187 -0.017304483 -347.88893 0 1921700 -347.88893 -347.88893 0.021302916 0.011251585 0.0068177984 0.045839363 -347.88893 0 1921800 -347.88893 -347.88893 -0.0012887242 -0.0017008744 -0.0037916083 0.0016263102 -347.88893 0 1921900 -347.88893 -347.88893 0.00015986814 0.00011694285 0.00085659166 -0.00049393009 -347.88893 0 1921996 -347.88893 -347.88893 0.0004908915 0.00039097071 -3.9569281e-05 0.0011212731 -347.88893 0 Loop time of 41.3975 on 1 procs for 1248 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.881459098 -347.888927216 -347.888927216 Force two-norm initial, final = 1.46358 1.52009e-06 Force max component initial, final = 1.37655 1.37221e-06 Final line search alpha, max atom move = 1 1.37221e-06 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.924 | 37.924 | 37.924 | 0.0 | 91.61 Neigh | 0.86879 | 0.86879 | 0.86879 | 0.0 | 2.10 Comm | 0.70566 | 0.70566 | 0.70566 | 0.0 | 1.70 Output | 0.020978 | 0.020978 | 0.020978 | 0.0 | 0.05 Modify | 0.023127 | 0.023127 | 0.023127 | 0.0 | 0.06 Other | | 1.855 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52176 ave 52176 max 52176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52176 Ave neighs/atom = 449.793 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 : 1921996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921996 -347.70836 -347.70836 301.36619 -203.62646 -165.17218 1272.8972 -347.70836 0 1922000 -347.71443 -347.71443 267.7133 319.65672 19.747979 463.73519 -347.71443 0 1922100 -347.71751 -347.71751 -7.8614771 -8.3864084 -18.484478 3.2864547 -347.71751 0 1922200 -347.71753 -347.71753 1.6005428 3.6396475 -1.9696476 3.1316285 -347.71753 0 1922300 -347.71753 -347.71753 0.16637552 0.44358643 0.34317917 -0.28763904 -347.71753 0 1922400 -347.71753 -347.71753 0.54077807 1.0522888 -0.21230854 0.78235397 -347.71753 0 1922500 -347.71753 -347.71753 9.4503423e-05 0.00081097833 -0.00031547044 -0.00021199763 -347.71753 0 1922565 -347.71753 -347.71753 0.026921999 0.029657432 0.034906932 0.016201633 -347.71753 0 Loop time of 19.5965 on 1 procs for 569 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.708356401 -347.717531089 -347.717531089 Force two-norm initial, final = 1.65356 6.78194e-05 Force max component initial, final = 1.55853 4.27544e-05 Final line search alpha, max atom move = 1 4.27544e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.795 | 17.795 | 17.795 | 0.0 | 90.81 Neigh | 0.85526 | 0.85526 | 0.85526 | 0.0 | 4.36 Comm | 0.34033 | 0.34033 | 0.34033 | 0.0 | 1.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 0.6043 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52114 ave 52114 max 52114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52114 Ave neighs/atom = 449.259 Neighbor list builds = 99 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922565 -347.53111 -347.53111 314.06336 -272.74627 -123.01507 1337.9514 -347.53111 0 1922600 -347.54007 -347.54007 -32.791672 -47.516161 -109.87559 59.016739 -347.54007 0 1922700 -347.54092 -347.54092 10.008862 9.2370736 7.1362003 13.653311 -347.54092 0 1922800 -347.54095 -347.54095 -0.02913333 0.25790595 0.19542133 -0.54072726 -347.54095 0 1922900 -347.54095 -347.54095 0.26433199 -0.061267984 0.27325982 0.58100414 -347.54095 0 1923000 -347.54095 -347.54095 0.046936855 -0.063705187 0.017491262 0.18702449 -347.54095 0 1923059 -347.54095 -347.54095 -0.0023942131 0.0012722951 -0.0070742432 -0.0013806913 -347.54095 0 Loop time of 17.8198 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.531107569 -347.540952556 -347.540952556 Force two-norm initial, final = 1.74311 1.30149e-05 Force max component initial, final = 1.63873 8.66737e-06 Final line search alpha, max atom move = 1 8.66737e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 85.48 Neigh | 1.438 | 1.438 | 1.438 | 0.0 | 8.07 Comm | 0.38598 | 0.38598 | 0.38598 | 0.0 | 2.17 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.021433 | 0.021433 | 0.021433 | 0.0 | 0.12 Other | | 0.7412 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 165 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 : 1923059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923059 -347.35886 -347.35886 309.11394 -315.01609 -88.294331 1330.6522 -347.35886 0 1923100 -347.36801 -347.36801 9.6102615 100.47069 -77.38675 5.7468478 -347.36801 0 1923200 -347.36834 -347.36834 -0.043837375 6.6943552 2.7807523 -9.6066196 -347.36834 0 1923300 -347.36834 -347.36834 -0.88305384 -0.48921509 1.2143331 -3.3742796 -347.36834 0 1923400 -347.36834 -347.36834 -0.31482634 -0.77473625 -0.42111673 0.25137395 -347.36834 0 1923500 -347.36835 -347.36835 -0.21757573 -0.59144054 -0.29295959 0.23167293 -347.36835 0 1923600 -347.36835 -347.36835 0.022240319 0.15324561 0.067801087 -0.15432574 -347.36835 0 1923700 -347.36835 -347.36835 0.004167036 0.0019602432 0.023172423 -0.012631558 -347.36835 0 1923800 -347.36835 -347.36835 -6.2176288e-06 1.549136e-05 -2.3705742e-05 -1.0438505e-05 -347.36835 0 1923888 -347.36835 -347.36835 1.1342257e-07 -3.3945675e-08 -6.4337187e-08 4.3855058e-07 -347.36835 0 Loop time of 27.9136 on 1 procs for 829 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.35886112 -347.368345211 -347.368345211 Force two-norm initial, final = 1.74086 7.29094e-10 Force max component initial, final = 1.63037 5.37246e-10 Final line search alpha, max atom move = 1 5.37246e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.357 | 25.357 | 25.357 | 0.0 | 90.84 Neigh | 0.98355 | 0.98355 | 0.98355 | 0.0 | 3.52 Comm | 0.44466 | 0.44466 | 0.44466 | 0.0 | 1.59 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.08 Other | | 1.105 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1923888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923888 -347.19846 -347.19846 291.65355 -327.71048 -61.610696 1264.2818 -347.19846 0 1923900 -347.20522 -347.20522 -90.910223 159.61102 55.936364 -488.27805 -347.20522 0 1924000 -347.20682 -347.20682 3.7016494 7.1523655 1.4947582 2.4578246 -347.20682 0 1924100 -347.20684 -347.20684 -3.1794866 -1.4584226 -2.4990455 -5.5809916 -347.20684 0 1924200 -347.20684 -347.20684 0.33696723 -0.5602552 1.7834266 -0.21226969 -347.20684 0 1924300 -347.20684 -347.20684 0.046428559 -0.0095283383 0.35037773 -0.20156372 -347.20684 0 1924400 -347.20684 -347.20684 0.13267482 0.15483762 0.10113115 0.14205571 -347.20684 0 1924500 -347.20684 -347.20684 -0.0199668 -0.024839411 -0.016197374 -0.018863615 -347.20684 0 1924600 -347.20684 -347.20684 4.1294146e-05 3.2453754e-05 3.1894516e-05 5.9534167e-05 -347.20684 0 1924700 -347.20684 -347.20684 -1.3119626e-06 -1.6848901e-06 -1.465858e-06 -7.8513955e-07 -347.20684 0 1924800 -347.20684 -347.20684 -6.3472363e-09 2.2682844e-09 -1.772966e-08 -3.5803334e-09 -347.20684 0 1924889 -347.20684 -347.20684 -2.9889865e-09 -6.1301937e-09 9.386577e-10 -3.7754235e-09 -347.20684 0 Loop time of 33.3064 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.198461567 -347.206840191 -347.206840191 Force two-norm initial, final = 1.65992 1.11646e-11 Force max component initial, final = 1.54962 7.51791e-12 Final line search alpha, max atom move = 1 7.51791e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.673 | 30.673 | 30.673 | 0.0 | 92.09 Neigh | 0.88322 | 0.88322 | 0.88322 | 0.0 | 2.65 Comm | 0.59881 | 0.59881 | 0.59881 | 0.0 | 1.80 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.07 Other | | 1.129 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1924889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924889 -347.05481 -347.05481 263.13463 -317.57933 -42.54904 1149.5323 -347.05481 0 1924900 -347.06021 -347.06021 -55.25749 -73.58509 -77.208392 -14.978989 -347.06021 0 1925000 -347.06162 -347.06162 4.0462913 -3.6914245 0.19879517 15.631503 -347.06162 0 1925100 -347.06163 -347.06163 -1.4201777 0.22173631 -2.6771313 -1.8051381 -347.06163 0 1925200 -347.06163 -347.06163 0.76970974 3.4362142 -1.384104 0.25701897 -347.06163 0 1925300 -347.06163 -347.06163 0.13745657 0.41421314 0.091814069 -0.093657498 -347.06163 0 1925400 -347.06163 -347.06163 0.023998003 0.04200504 0.044041006 -0.014052037 -347.06163 0 1925500 -347.06163 -347.06163 0.00020087237 -0.0041926091 -0.0073223244 0.012117551 -347.06163 0 1925600 -347.06163 -347.06163 0.0091895501 0.0081902721 0.0091467762 0.010231602 -347.06163 0 1925631 -347.06163 -347.06163 -7.3741082e-05 0.00055852464 0.0003270144 -0.0011067623 -347.06163 0 Loop time of 24.6565 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.054806011 -347.061628737 -347.061628737 Force two-norm initial, final = 1.51414 1.57963e-06 Force max component initial, final = 1.40947 1.35689e-06 Final line search alpha, max atom move = 1 1.35689e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.008 | 22.008 | 22.008 | 0.0 | 89.26 Neigh | 1.0558 | 1.0558 | 1.0558 | 0.0 | 4.28 Comm | 0.47503 | 0.47503 | 0.47503 | 0.0 | 1.93 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0015907 | 0.0015907 | 0.0015907 | 0.0 | 0.01 Other | | 1.116 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1925631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925631 -346.93121 -346.93121 228.94989 -286.83724 -28.088291 1001.7752 -346.93121 0 1925700 -346.93626 -346.93626 17.649032 43.121115 9.5643065 0.26167299 -346.93626 0 1925800 -346.93633 -346.93633 2.3955943 -1.1912947 -1.1428915 9.5209689 -346.93633 0 1925900 -346.93633 -346.93633 -0.29602085 -0.25987935 -0.86260246 0.23441926 -346.93633 0 1926000 -346.93633 -346.93633 0.052056149 0.13820001 -0.0024583347 0.020426771 -346.93633 0 1926100 -346.93633 -346.93633 0.0040907169 -0.011656057 0.045379504 -0.021451296 -346.93633 0 1926200 -346.93633 -346.93633 0.00091217015 0.00039029256 0.0011705458 0.0011756721 -346.93633 0 1926300 -346.93633 -346.93633 -6.3439171e-05 -5.0526336e-05 -8.0172011e-05 -5.9619166e-05 -346.93633 0 1926400 -346.93633 -346.93633 3.8173087e-07 1.0279681e-06 -7.3151577e-07 8.4874031e-07 -346.93633 0 1926460 -346.93633 -346.93633 -1.4210262e-08 -1.3019174e-08 -1.4876634e-08 -1.4734977e-08 -346.93633 0 Loop time of 27.6669 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.93120865 -346.936328538 -346.936328538 Force two-norm initial, final = 1.32198 4.11614e-11 Force max component initial, final = 1.22871 1.82508e-11 Final line search alpha, max atom move = 1 1.82508e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.18 | 25.18 | 25.18 | 0.0 | 91.01 Neigh | 0.92486 | 0.92486 | 0.92486 | 0.0 | 3.34 Comm | 0.41778 | 0.41778 | 0.41778 | 0.0 | 1.51 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018618 | 0.0018618 | 0.0018618 | 0.0 | 0.01 Other | | 1.142 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 97 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926460 -346.82984 -346.82984 188.92218 -244.91456 -16.478202 828.15929 -346.82984 0 1926500 -346.83308 -346.83308 -42.207008 -71.36969 -3.9036743 -51.347659 -346.83308 0 1926600 -346.83331 -346.83331 3.4462493 9.9841217 3.6153875 -3.2607612 -346.83331 0 1926700 -346.83332 -346.83332 0.93780692 0.71071682 -0.19043369 2.2931376 -346.83332 0 1926800 -346.83332 -346.83332 0.28961603 0.61086663 -0.28287028 0.54085173 -346.83332 0 1926900 -346.83332 -346.83332 -0.0082968233 0.042215609 -0.0043644711 -0.062741608 -346.83332 0 1927000 -346.83332 -346.83332 0.0005762133 0.00043130659 -0.0015221139 0.0028194472 -346.83332 0 1927100 -346.83332 -346.83332 0.00098562402 0.0011253393 0.0015085646 0.00032296819 -346.83332 0 1927200 -346.83332 -346.83332 -1.9578733e-08 6.2426872e-06 -6.995615e-06 6.9419161e-07 -346.83332 0 1927300 -346.83332 -346.83332 -8.0859203e-08 -4.9336907e-08 -9.0960333e-08 -1.0228037e-07 -346.83332 0 1927348 -346.83332 -346.83332 7.7704644e-10 -7.0091746e-10 2.7968546e-09 2.3520223e-10 -346.83332 0 Loop time of 29.7808 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.829835696 -346.83331777 -346.83331777 Force two-norm initial, final = 1.09508 6.00051e-12 Force max component initial, final = 1.01606 3.43208e-12 Final line search alpha, max atom move = 1 3.43208e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.873 | 26.873 | 26.873 | 0.0 | 90.24 Neigh | 1.0052 | 1.0052 | 1.0052 | 0.0 | 3.38 Comm | 0.56368 | 0.56368 | 0.56368 | 0.0 | 1.89 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 1.336 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927348 -346.75201 -346.75201 145.43855 -191.88952 -10.867623 639.07278 -346.75201 0 1927400 -346.75402 -346.75402 -18.401745 -14.928251 -18.138936 -22.138047 -346.75402 0 1927500 -346.75408 -346.75408 -1.2725345 -1.7373392 -3.4769428 1.3966787 -346.75408 0 1927600 -346.75409 -346.75409 -0.67498258 1.6834582 0.73497376 -4.4433797 -346.75409 0 1927700 -346.75409 -346.75409 -0.38806351 -0.65434394 -0.17768656 -0.33216003 -346.75409 0 1927793 -346.75409 -346.75409 0.03107431 -0.0040054553 0.14787375 -0.050645366 -346.75409 0 Loop time of 15.2253 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.752010968 -346.754086398 -346.754086398 Force two-norm initial, final = 0.845899 0.000197932 Force max component initial, final = 0.784268 0.000181497 Final line search alpha, max atom move = 1 0.000181497 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 89.76 Neigh | 0.61637 | 0.61637 | 0.61637 | 0.0 | 4.05 Comm | 0.1811 | 0.1811 | 0.1811 | 0.0 | 1.19 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.01 Other | | 0.7603 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7596 ave 7596 max 7596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51473 ave 51473 max 51473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51473 Ave neighs/atom = 443.733 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927793 -346.69858 -346.69858 99.965463 -133.74655 -5.3834122 439.02635 -346.69858 0 1927800 -346.69925 -346.69925 71.317045 19.850235 154.82915 39.271752 -346.69925 0 1927900 -346.69955 -346.69955 -14.027324 -17.593879 -10.611084 -13.87701 -346.69955 0 1928000 -346.69957 -346.69957 2.1968754 0.505908 2.8620939 3.2226241 -346.69957 0 1928100 -346.69957 -346.69957 0.32750536 1.7691281 -0.62545736 -0.16115468 -346.69957 0 1928200 -346.69957 -346.69957 -0.15185404 -0.21429278 -0.30047326 0.059203901 -346.69957 0 1928300 -346.69957 -346.69957 -0.15778295 -0.21835789 -0.26915918 0.014168233 -346.69957 0 1928400 -346.69957 -346.69957 0.11398743 0.11823195 0.14119095 0.082539395 -346.69957 0 1928500 -346.69957 -346.69957 0.023686253 0.015618551 0.11270328 -0.057263072 -346.69957 0 1928600 -346.69957 -346.69957 0.039592548 0.0076622798 -0.047746418 0.15886178 -346.69957 0 1928700 -346.69957 -346.69957 -0.0017340591 0.00054600587 -0.00049512776 -0.0052530555 -346.69957 0 1928800 -346.69957 -346.69957 9.245699e-06 -7.6357162e-07 6.8714646e-06 2.1629204e-05 -346.69957 0 1928900 -346.69957 -346.69957 -3.7877529e-07 -7.1506213e-08 -2.9803947e-08 -1.0350157e-06 -346.69957 0 1929000 -346.69957 -346.69957 -4.07083e-09 -2.3050828e-09 1.5254231e-09 -1.143283e-08 -346.69957 0 1929059 -346.69957 -346.69957 8.5026249e-10 -4.9765674e-09 2.2701676e-09 5.2571873e-09 -346.69957 0 Loop time of 41.807 on 1 procs for 1266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.698575163 -346.69956632 -346.69956632 Force two-norm initial, final = 0.581912 9.8925e-12 Force max component initial, final = 0.538877 6.4527e-12 Final line search alpha, max atom move = 1 6.4527e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.552 | 38.552 | 38.552 | 0.0 | 92.21 Neigh | 0.83173 | 0.83173 | 0.83173 | 0.0 | 1.99 Comm | 0.55219 | 0.55219 | 0.55219 | 0.0 | 1.32 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.0028517 | 0.0028517 | 0.0028517 | 0.0 | 0.01 Other | | 1.868 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51861 ave 51861 max 51861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51861 Ave neighs/atom = 447.078 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 : 1929059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929059 -346.66992 -346.66992 53.691421 -72.72668 -3.1697889 236.97073 -346.66992 0 1929100 -346.67021 -346.67021 -1.3798014 -3.1885868 -0.52973881 -0.42107874 -346.67021 0 1929200 -346.67022 -346.67022 -0.26241301 -1.2290462 1.7955661 -1.3537589 -346.67022 0 1929300 -346.67022 -346.67022 -0.32169839 -0.47126883 -1.001634 0.50780766 -346.67022 0 1929400 -346.67022 -346.67022 0.14524467 0.19451673 0.2122799 0.028937366 -346.67022 0 1929500 -346.67022 -346.67022 -0.028583887 -0.037292806 -0.053680845 0.0052219902 -346.67022 0 1929600 -346.67022 -346.67022 -0.0029044313 -0.007165304 -0.0044665341 0.0029185442 -346.67022 0 1929700 -346.67022 -346.67022 -0.00048101243 -0.00044520549 -0.00063575722 -0.00036207458 -346.67022 0 1929800 -346.67022 -346.67022 -3.6836579e-06 3.1275059e-05 -3.8434302e-05 -3.8917307e-06 -346.67022 0 1929886 -346.67022 -346.67022 -5.0520635e-09 1.3312704e-07 -3.9661427e-08 -1.0862181e-07 -346.67022 0 Loop time of 26.749 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.669923761 -346.670223987 -346.670223987 Force two-norm initial, final = 0.314575 2.1768e-10 Force max component initial, final = 0.290906 1.63445e-10 Final line search alpha, max atom move = 1 1.63445e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.107 | 25.107 | 25.107 | 0.0 | 93.86 Neigh | 0.22351 | 0.22351 | 0.22351 | 0.0 | 0.84 Comm | 0.37796 | 0.37796 | 0.37796 | 0.0 | 1.41 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.018175 | 0.018175 | 0.018175 | 0.0 | 0.07 Other | | 1.022 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1929886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929886 -346.66625 -346.66625 6.123156 -11.456638 -0.80389501 30.630001 -346.66625 0 1929900 -346.66627 -346.66627 -2.7669982 -3.3418181 -7.1537243 2.1945477 -346.66627 0 1930000 -346.66627 -346.66627 -0.37602834 1.0631789 -0.62765004 -1.5636139 -346.66627 0 1930100 -346.66627 -346.66627 -1.1391235 -2.0009587 -0.80426927 -0.61214249 -346.66627 0 1930200 -346.66627 -346.66627 -0.71721063 -0.22676098 -0.53699689 -1.387874 -346.66627 0 1930300 -346.66627 -346.66627 -0.027907744 -0.0068352334 0.014939855 -0.091827854 -346.66627 0 1930400 -346.66627 -346.66627 0.004305955 -0.028785776 0.00018343007 0.041520211 -346.66627 0 1930500 -346.66627 -346.66627 -0.0089820788 -0.00079289402 0.012850187 -0.039003529 -346.66627 0 1930600 -346.66627 -346.66627 0.0026129876 0.003829937 0.0010751482 0.0029338775 -346.66627 0 1930700 -346.66627 -346.66627 1.0362657e-07 1.3279074e-07 1.3648375e-07 4.1605228e-08 -346.66627 0 1930800 -346.66627 -346.66627 -1.0115982e-08 5.3119e-08 -5.1775427e-08 -3.1691519e-08 -346.66627 0 1930900 -346.66627 -346.66627 -1.8856507e-09 -8.5360234e-10 -6.5917739e-09 1.7884241e-09 -346.66627 0 1930912 -346.66627 -346.66627 -4.9843279e-09 5.1144944e-09 -6.5377449e-09 -1.3529733e-08 -346.66627 0 Loop time of 33.1105 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.666253335 -346.666274589 -346.666274589 Force two-norm initial, final = 0.0454811 2.30085e-11 Force max component initial, final = 0.0376043 1.66103e-11 Final line search alpha, max atom move = 1 1.66103e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.25 | 31.25 | 31.25 | 0.0 | 94.38 Neigh | 0.085119 | 0.085119 | 0.085119 | 0.0 | 0.26 Comm | 0.42899 | 0.42899 | 0.42899 | 0.0 | 1.30 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.022527 | 0.022527 | 0.022527 | 0.0 | 0.07 Other | | 1.323 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1930912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930912 -346.68758 -346.68758 -38.334918 52.947096 1.9775443 -169.92939 -346.68758 0 1931000 -346.68774 -346.68774 -3.3629038 -5.323385 -2.4731656 -2.2921608 -346.68774 0 1931100 -346.68775 -346.68775 -0.44510851 1.1951708 -0.78799525 -1.7425011 -346.68775 0 1931200 -346.68775 -346.68775 -1.2463704 -2.384256 -1.5711761 0.21632078 -346.68775 0 1931300 -346.68775 -346.68775 0.035382406 0.15992193 -0.085127631 0.031352922 -346.68775 0 1931400 -346.68775 -346.68775 -0.030596038 -0.33117692 0.10104983 0.13833898 -346.68775 0 1931500 -346.68775 -346.68775 0.024171681 0.02351059 0.025596355 0.023408096 -346.68775 0 1931555 -346.68775 -346.68775 0.0097313614 0.010071677 -0.0071071318 0.026229539 -346.68775 0 Loop time of 21.0251 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.687580972 -346.687746439 -346.687746439 Force two-norm initial, final = 0.226214 3.62522e-05 Force max component initial, final = 0.208623 3.22025e-05 Final line search alpha, max atom move = 1 3.22025e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 92.79 Neigh | 0.46803 | 0.46803 | 0.46803 | 0.0 | 2.23 Comm | 0.31439 | 0.31439 | 0.31439 | 0.0 | 1.50 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.01 Other | | 0.7325 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931555 -346.73374 -346.73374 -83.620665 111.65321 4.6626011 -367.17781 -346.73374 0 1931600 -346.73443 -346.73443 -3.2397889 0.56968389 -5.3621572 -4.9268935 -346.73443 0 1931700 -346.73445 -346.73445 -0.36172333 2.3832092 0.39664387 -3.865023 -346.73445 0 1931800 -346.73446 -346.73446 0.20058826 -2.5186084 3.1889006 -0.068527402 -346.73446 0 1931900 -346.73446 -346.73446 0.11667221 0.24124701 0.27450364 -0.16573401 -346.73446 0 1932000 -346.73446 -346.73446 0.10306981 0.10598436 0.14687406 0.05635102 -346.73446 0 1932100 -346.73446 -346.73446 0.041008298 0.054799853 0.034594825 0.033630215 -346.73446 0 1932200 -346.73446 -346.73446 0.0019339975 0.0019838148 0.0053228705 -0.0015046927 -346.73446 0 1932237 -346.73446 -346.73446 -0.0015727079 -0.0018594937 -0.00075837123 -0.0021002589 -346.73446 0 Loop time of 22.5274 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.733737371 -346.734455395 -346.734455395 Force two-norm initial, final = 0.486507 3.6396e-06 Force max component initial, final = 0.450762 2.57842e-06 Final line search alpha, max atom move = 1 2.57842e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.862 | 20.862 | 20.862 | 0.0 | 92.61 Neigh | 0.33858 | 0.33858 | 0.33858 | 0.0 | 1.50 Comm | 0.41321 | 0.41321 | 0.41321 | 0.0 | 1.83 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.01 Other | | 0.9122 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932237 -346.80436 -346.80436 -125.94008 166.77791 8.5774834 -553.17564 -346.80436 0 1932300 -346.80599 -346.80599 -0.3737076 -9.2880213 7.570504 0.59639449 -346.80599 0 1932400 -346.806 -346.806 -1.0992696 -2.4484365 0.99387439 -1.8432468 -346.806 0 1932500 -346.80601 -346.80601 -1.1666488 -3.1423655 4.384774 -4.742355 -346.80601 0 1932600 -346.80601 -346.80601 -0.12586972 -0.097672438 -0.239777 -0.040159719 -346.80601 0 1932700 -346.80601 -346.80601 0.034376291 0.044030117 0.026467597 0.032631158 -346.80601 0 1932800 -346.80601 -346.80601 0.0068540137 -0.0072389301 0.02163373 0.006167241 -346.80601 0 1932900 -346.80601 -346.80601 0.002969579 -0.0062424049 0.013577423 0.0015737188 -346.80601 0 1932912 -346.80601 -346.80601 0.0018497441 0.0028867212 -0.0012454699 0.003907981 -346.80601 0 Loop time of 22.3824 on 1 procs for 675 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.804364487 -346.806007587 -346.806007587 Force two-norm initial, final = 0.732422 8.72543e-06 Force max component initial, final = 0.679021 4.7972e-06 Final line search alpha, max atom move = 1 4.7972e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.522 | 20.522 | 20.522 | 0.0 | 91.69 Neigh | 0.70337 | 0.70337 | 0.70337 | 0.0 | 3.14 Comm | 0.3084 | 0.3084 | 0.3084 | 0.0 | 1.38 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.01 Other | | 0.8465 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 71 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 : 1932912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932912 -346.89877 -346.89877 -166.79855 216.41191 13.159044 -729.96661 -346.89877 0 1933000 -346.90164 -346.90164 3.4046879 15.575785 2.170422 -7.532143 -346.90164 0 1933100 -346.90166 -346.90166 -0.91235684 0.0024898315 -0.087485279 -2.6520751 -346.90166 0 1933200 -346.90166 -346.90166 1.0573832 1.1531846 3.1113907 -1.0924257 -346.90166 0 1933300 -346.90166 -346.90166 0.22119169 0.89788898 -0.92986694 0.69555302 -346.90166 0 1933400 -346.90166 -346.90166 0.11105818 0.13926789 -0.0096272378 0.20353388 -346.90166 0 1933500 -346.90166 -346.90166 0.02233035 0.0023811805 0.049214535 0.015395334 -346.90166 0 1933594 -346.90166 -346.90166 0.0035092007 0.0053178674 -0.010079428 0.015289162 -346.90166 0 Loop time of 22.7264 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.898766465 -346.901659096 -346.901659096 Force two-norm initial, final = 0.965166 3.39888e-05 Force max component initial, final = 0.895873 1.8765e-05 Final line search alpha, max atom move = 1 1.8765e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.757 | 20.757 | 20.757 | 0.0 | 91.33 Neigh | 0.84134 | 0.84134 | 0.84134 | 0.0 | 3.70 Comm | 0.32252 | 0.32252 | 0.32252 | 0.0 | 1.42 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.804 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51928 ave 51928 max 51928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51928 Ave neighs/atom = 447.655 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933594 -347.01576 -347.01576 -202.4621 256.82075 23.03371 -887.24076 -347.01576 0 1933600 -347.0187 -347.0187 -57.027464 10.94551 -174.75404 -7.273862 -347.0187 0 1933700 -347.02012 -347.02012 -32.87063 -25.693242 -54.192543 -18.726104 -347.02012 0 1933800 -347.02013 -347.02013 0.1195077 -1.8982652 -0.17646879 2.4332571 -347.02013 0 1933900 -347.02013 -347.02013 0.10750258 -0.65329098 -0.46822274 1.4440215 -347.02013 0 1934000 -347.02013 -347.02013 0.12596428 0.23291949 0.10947284 0.03550051 -347.02013 0 1934100 -347.02013 -347.02013 0.014739315 0.021501022 0.0066985178 0.016018405 -347.02013 0 1934194 -347.02013 -347.02013 0.00051416739 -0.0031071603 0.002162395 0.0024872674 -347.02013 0 Loop time of 20.3207 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.015764521 -347.020133554 -347.020133554 Force two-norm initial, final = 1.17148 6.64183e-06 Force max component initial, final = 1.08864 3.81087e-06 Final line search alpha, max atom move = 1 3.81087e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 89.73 Neigh | 0.86132 | 0.86132 | 0.86132 | 0.0 | 4.24 Comm | 0.41112 | 0.41112 | 0.41112 | 0.0 | 2.02 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.01 Other | | 0.8135 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1934194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934194 -347.15344 -347.15344 -234.79554 285.26366 34.631679 -1024.282 -347.15344 0 1934200 -347.15742 -347.15742 -64.611683 11.424393 -196.93675 -8.3226936 -347.15742 0 1934300 -347.15932 -347.15932 12.035388 16.481636 7.8856837 11.738843 -347.15932 0 1934400 -347.15938 -347.15938 -0.21606158 -0.4586444 -0.1302741 -0.059266235 -347.15938 0 1934500 -347.15938 -347.15938 0.97629157 1.2665703 0.62823983 1.0340646 -347.15938 0 1934600 -347.15938 -347.15938 0.0079284194 0.0055769682 -0.0085923693 0.026800659 -347.15938 0 1934700 -347.15938 -347.15938 0.0072860094 0.0013665282 0.0085524378 0.011939062 -347.15938 0 1934800 -347.15938 -347.15938 0.00028444057 -0.0031436738 0.0057570678 -0.0017600723 -347.15938 0 1934900 -347.15938 -347.15938 0.0091013501 0.0099207408 0.0081906303 0.0091926792 -347.15938 0 1935000 -347.15938 -347.15938 3.3651185e-05 2.5543333e-05 4.1077485e-05 3.4332736e-05 -347.15938 0 1935066 -347.15938 -347.15938 3.3121778e-08 9.3643102e-10 5.9673284e-08 3.875562e-08 -347.15938 0 Loop time of 28.9422 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.153436245 -347.159381321 -347.159381321 Force two-norm initial, final = 1.34928 1.00851e-10 Force max component initial, final = 1.25643 7.318e-11 Final line search alpha, max atom move = 1 7.318e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.725 | 25.725 | 25.725 | 0.0 | 88.88 Neigh | 1.0548 | 1.0548 | 1.0548 | 0.0 | 3.64 Comm | 0.65062 | 0.65062 | 0.65062 | 0.0 | 2.25 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 1.51 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1935066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935066 -347.30878 -347.30878 -260.57403 298.07726 50.488295 -1130.2877 -347.30878 0 1935100 -347.31578 -347.31578 -48.829066 -29.399353 25.834654 -142.9225 -347.31578 0 1935200 -347.3162 -347.3162 0.88739133 1.1033948 4.5008513 -2.9420721 -347.3162 0 1935300 -347.31622 -347.31622 -0.79773031 0.62087866 -1.8687768 -1.1452928 -347.31622 0 1935400 -347.31622 -347.31622 0.65343431 0.1978475 1.1777874 0.58466807 -347.31622 0 1935500 -347.31622 -347.31622 0.21849267 0.166772 0.38820565 0.10050037 -347.31622 0 1935600 -347.31622 -347.31622 0.090822193 0.10835548 0.077181284 0.086929819 -347.31622 0 1935700 -347.31622 -347.31622 -0.0046705958 0.0086081933 -0.0013058383 -0.021314142 -347.31622 0 1935800 -347.31622 -347.31622 -0.012921513 -0.012612229 -0.013402353 -0.012749957 -347.31622 0 1935817 -347.31622 -347.31622 0.00012247364 0.0013117138 0.0010949295 -0.0020392224 -347.31622 0 Loop time of 25.0444 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.308784172 -347.316216392 -347.316216392 Force two-norm initial, final = 1.48478 3.33217e-06 Force max component initial, final = 1.38602 2.50091e-06 Final line search alpha, max atom move = 1 2.50091e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 90.32 Neigh | 1.0196 | 1.0196 | 1.0196 | 0.0 | 4.07 Comm | 0.41577 | 0.41577 | 0.41577 | 0.0 | 1.66 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0016687 | 0.0016687 | 0.0016687 | 0.0 | 0.01 Other | | 0.9878 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1935817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935817 -347.47737 -347.47737 -278.02473 291.44536 72.859285 -1198.3788 -347.47737 0 1935900 -347.48581 -347.48581 8.5721647 -38.04198 10.44753 53.310944 -347.48581 0 1936000 -347.48595 -347.48595 -0.31363853 -0.61323438 -0.22227631 -0.1054049 -347.48595 0 1936100 -347.48595 -347.48595 -1.1328891 -0.42397424 -1.1553822 -1.8193109 -347.48595 0 1936200 -347.48595 -347.48595 0.012428269 -0.2028121 0.11485999 0.12523691 -347.48595 0 1936300 -347.48595 -347.48595 0.10399857 0.058474389 0.26458488 -0.011063564 -347.48595 0 1936400 -347.48595 -347.48595 -0.11496879 -0.15506386 -0.10536064 -0.084481851 -347.48595 0 1936500 -347.48595 -347.48595 -0.021618433 -0.018429011 -0.029842975 -0.016583312 -347.48595 0 1936600 -347.48595 -347.48595 -0.00091437267 0.0059859586 -0.0090100517 0.00028097516 -347.48595 0 1936700 -347.48595 -347.48595 -2.4217557e-05 -1.8245619e-05 -1.4473299e-05 -3.9933754e-05 -347.48595 0 1936800 -347.48595 -347.48595 6.4441586e-08 -2.0253917e-07 6.0829884e-07 -2.1243492e-07 -347.48595 0 1936809 -347.48595 -347.48595 3.7458232e-09 1.5247958e-08 8.231738e-09 -1.2242226e-08 -347.48595 0 Loop time of 32.9878 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.477368133 -347.485953082 -347.485953082 Force two-norm initial, final = 1.56887 3.93171e-11 Force max component initial, final = 1.46901 1.86806e-11 Final line search alpha, max atom move = 1 1.86806e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.049 | 30.049 | 30.049 | 0.0 | 91.09 Neigh | 0.98044 | 0.98044 | 0.98044 | 0.0 | 2.97 Comm | 0.53092 | 0.53092 | 0.53092 | 0.0 | 1.61 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.002207 | 0.002207 | 0.002207 | 0.0 | 0.01 Other | | 1.424 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 117 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 : 1936809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936809 -347.65292 -347.65292 -284.98586 262.78147 102.06217 -1219.8012 -347.65292 0 1936900 -347.66182 -347.66182 36.956876 28.398251 48.436331 34.036046 -347.66182 0 1937000 -347.66205 -347.66205 -8.3404619 7.446415 -5.092471 -27.37533 -347.66205 0 1937100 -347.66206 -347.66206 -0.39411052 -0.096250187 -0.83069537 -0.25538601 -347.66206 0 1937200 -347.66206 -347.66206 1.8102965 1.6780163 0.3847654 3.3681077 -347.66206 0 1937300 -347.66206 -347.66206 0.10486117 0.068516327 0.79121013 -0.54514295 -347.66206 0 1937400 -347.66206 -347.66206 -0.032411215 0.064283405 0.006417218 -0.16793427 -347.66206 0 1937500 -347.66206 -347.66206 -0.050497194 0.0043619426 0.016685947 -0.17253947 -347.66206 0 1937600 -347.66206 -347.66206 0.00388697 -0.0011574369 0.027835307 -0.015016961 -347.66206 0 1937700 -347.66206 -347.66206 0.019924501 0.0047170514 0.017317328 0.037739125 -347.66206 0 1937800 -347.66206 -347.66206 -0.0060092478 -0.0089625523 -0.021549532 0.012484341 -347.66206 0 1937900 -347.66206 -347.66206 -0.044579123 -0.02178226 -0.072229164 -0.039725944 -347.66206 0 1938000 -347.66206 -347.66206 -0.003236092 1.237663e-05 -0.0062069696 -0.003513683 -347.66206 0 1938100 -347.66206 -347.66206 -1.6990168e-05 -2.4693886e-05 -4.4035844e-05 1.7759225e-05 -347.66206 0 1938200 -347.66206 -347.66206 -2.2729549e-07 5.8891845e-07 -1.9788236e-06 7.0801869e-07 -347.66206 0 1938263 -347.66206 -347.66206 4.1123892e-09 -4.3715034e-09 1.496756e-08 1.7411114e-09 -347.66206 0 Loop time of 49.0313 on 1 procs for 1454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.652922953 -347.662063519 -347.662063519 Force two-norm initial, final = 1.59096 4.15488e-11 Force max component initial, final = 1.49472 1.83351e-11 Final line search alpha, max atom move = 1 1.83351e-11 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.113 | 44.113 | 44.113 | 0.0 | 89.97 Neigh | 2.0431 | 2.0431 | 2.0431 | 0.0 | 4.17 Comm | 0.68382 | 0.68382 | 0.68382 | 0.0 | 1.39 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.00 Modify | 0.060328 | 0.060328 | 0.060328 | 0.0 | 0.12 Other | | 2.13 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938263 -347.82718 -347.82718 -279.01307 208.77788 138.43947 -1184.2566 -347.82718 0 1938300 -347.83501 -347.83501 83.241274 130.5869 63.9292 55.207723 -347.83501 0 1938400 -347.83586 -347.83586 -72.223397 -81.286787 -104.25662 -31.126778 -347.83586 0 1938500 -347.83601 -347.83601 0.19658848 3.2054639 1.0005284 -3.6162269 -347.83601 0 1938600 -347.83601 -347.83601 -0.55214949 2.0486907 -2.3211959 -1.3839433 -347.83601 0 1938700 -347.83601 -347.83601 0.44990457 0.087871691 1.0508298 0.21101221 -347.83601 0 1938800 -347.83601 -347.83601 -0.30831121 -0.22739575 -0.35318431 -0.34435356 -347.83601 0 1938900 -347.83601 -347.83601 0.15371612 0.023397947 -0.13476771 0.57251811 -347.83601 0 1939000 -347.83601 -347.83601 -0.063520129 -0.045078582 -0.032955235 -0.11252657 -347.83601 0 1939100 -347.83601 -347.83601 -0.047084594 -0.0060372962 -0.00066208757 -0.1345544 -347.83601 0 1939177 -347.83601 -347.83601 0.067260026 0.10313233 0.11062368 -0.011975934 -347.83601 0 Loop time of 31.203 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.827178969 -347.836011889 -347.836011889 Force two-norm initial, final = 1.53939 0.000186302 Force max component initial, final = 1.45064 0.000135462 Final line search alpha, max atom move = 1 0.000135462 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.839 | 27.839 | 27.839 | 0.0 | 89.22 Neigh | 1.5994 | 1.5994 | 1.5994 | 0.0 | 5.13 Comm | 0.60406 | 0.60406 | 0.60406 | 0.0 | 1.94 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.06 Other | | 1.141 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7651 ave 7651 max 7651 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 = 175 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 : 1939177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939177 -347.98994 -347.98994 -257.07055 129.26901 183.46494 -1083.9456 -347.98994 0 1939200 -347.99629 -347.99629 -156.5122 -241.46232 -135.33078 -92.743519 -347.99629 0 1939300 -347.99742 -347.99742 20.049772 22.333534 20.514895 17.300888 -347.99742 0 1939400 -347.9975 -347.9975 3.6214472 -2.2949431 9.3477485 3.8115361 -347.9975 0 1939500 -347.99752 -347.99752 0.72990437 -0.84892978 0.46837403 2.5702689 -347.99752 0 1939600 -347.99752 -347.99752 -0.29019948 -0.33417295 -0.17813567 -0.35828982 -347.99752 0 1939700 -347.99752 -347.99752 -0.54972385 -0.15564323 -0.84054061 -0.6529877 -347.99752 0 1939800 -347.99752 -347.99752 0.017601061 -0.15645876 -0.075116204 0.28437814 -347.99752 0 1939900 -347.99752 -347.99752 -0.044563134 -0.0197504 -0.12064309 0.0067040885 -347.99752 0 1940000 -347.99752 -347.99752 -0.0034286153 0.011229643 0.0078580009 -0.02937349 -347.99752 0 1940100 -347.99752 -347.99752 -0.032618269 -0.012369087 -0.00220327 -0.083282451 -347.99752 0 1940200 -347.99752 -347.99752 -0.02547554 -0.0064880303 -0.0098282612 -0.060110328 -347.99752 0 1940208 -347.99752 -347.99752 -0.024100062 -0.01181982 -0.0042932623 -0.056187103 -347.99752 0 Loop time of 35.7317 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.989942791 -347.997519766 -347.997519766 Force two-norm initial, final = 1.40852 7.08218e-05 Force max component initial, final = 1.32731 6.8817e-05 Final line search alpha, max atom move = 1 6.8817e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.227 | 31.227 | 31.227 | 0.0 | 87.39 Neigh | 2.2919 | 2.2919 | 2.2919 | 0.0 | 6.41 Comm | 0.68067 | 0.68067 | 0.68067 | 0.0 | 1.90 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.0023553 | 0.0023553 | 0.0023553 | 0.0 | 0.01 Other | | 1.53 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940208 -348.13002 -348.13002 -219.75669 25.233656 231.53187 -916.03558 -348.13002 0 1940300 -348.13548 -348.13548 3.28006 17.836448 -28.024091 20.027823 -348.13548 0 1940400 -348.13555 -348.13555 1.6994627 -0.10693277 1.3819088 3.8234119 -348.13555 0 1940500 -348.13555 -348.13555 -0.011463139 0.05655366 -0.36010006 0.26915699 -348.13555 0 1940600 -348.13556 -348.13556 -0.75125163 -0.89406828 -0.77054088 -0.58914574 -348.13556 0 1940700 -348.13556 -348.13556 -0.013223653 0.08489412 0.15662105 -0.28118613 -348.13556 0 1940800 -348.13556 -348.13556 0.11003095 0.14032263 0.23357916 -0.043808947 -348.13556 0 1940900 -348.13556 -348.13556 0.016132784 -0.015308215 -0.010420315 0.074126881 -348.13556 0 1940965 -348.13556 -348.13556 -0.0035894071 0.0020942204 0.0107557 -0.023618142 -348.13556 0 Loop time of 25.4393 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 = -348.130023359 -348.135555526 -348.135555526 Force two-norm initial, final = 1.20253 3.57659e-05 Force max component initial, final = 1.12138 2.8918e-05 Final line search alpha, max atom move = 1 2.8918e-05 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.183 | 23.183 | 23.183 | 0.0 | 91.13 Neigh | 0.87259 | 0.87259 | 0.87259 | 0.0 | 3.43 Comm | 0.37566 | 0.37566 | 0.37566 | 0.0 | 1.48 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 1.006 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 1940965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940965 -348.23693 -348.23693 -168.9239 -96.492656 281.01056 -691.2896 -348.23693 0 1941000 -348.23977 -348.23977 -58.214939 -25.281111 -121.22834 -28.13537 -348.23977 0 1941100 -348.24013 -348.24013 -1.0337243 4.1400277 -3.5632079 -3.6779926 -348.24013 0 1941200 -348.24015 -348.24015 0.065173929 -1.3853258 3.1325276 -1.55168 -348.24015 0 1941300 -348.24015 -348.24015 1.7107197 2.3664481 0.52327924 2.2424316 -348.24015 0 1941400 -348.24015 -348.24015 0.87252154 1.1147739 -0.30847539 1.8112662 -348.24015 0 1941500 -348.24015 -348.24015 0.11226095 0.11205575 0.12872351 0.096003592 -348.24015 0 1941600 -348.24015 -348.24015 0.027910508 -0.0017575449 -0.0064092332 0.091898301 -348.24015 0 1941700 -348.24015 -348.24015 0.0048497722 -0.019005416 0.062226872 -0.028672139 -348.24015 0 1941800 -348.24015 -348.24015 -0.0012195946 0.0076605686 0.0055767995 -0.016896152 -348.24015 0 1941900 -348.24015 -348.24015 -0.000271694 0.00092815842 -0.00089942575 -0.00084381468 -348.24015 0 1942000 -348.24015 -348.24015 -3.3677377e-07 -4.230989e-07 -6.5172701e-08 -5.2204971e-07 -348.24015 0 1942012 -348.24015 -348.24015 -6.8276471e-07 -6.1715968e-08 -8.8834094e-07 -1.0982372e-06 -348.24015 0 Loop time of 35.4293 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.236934197 -348.240152561 -348.240152561 Force two-norm initial, final = 0.954134 1.76672e-09 Force max component initial, final = 0.84604 1.34429e-09 Final line search alpha, max atom move = 1 1.34429e-09 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.015 | 32.015 | 32.015 | 0.0 | 90.36 Neigh | 1.4745 | 1.4745 | 1.4745 | 0.0 | 4.16 Comm | 0.49265 | 0.49265 | 0.49265 | 0.0 | 1.39 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.01 Other | | 1.444 | | | 4.08 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: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942012 -348.30338 -348.30338 -104.11483 -218.7091 329.09983 -422.73521 -348.30338 0 1942100 -348.30466 -348.30466 -20.397005 -28.540619 -21.700044 -10.950352 -348.30466 0 1942200 -348.30468 -348.30468 4.6516696 2.0947529 3.0687632 8.7914926 -348.30468 0 1942300 -348.30468 -348.30468 -0.96015417 -0.89425337 -0.41498791 -1.5712212 -348.30468 0 1942400 -348.30468 -348.30468 0.043169851 0.64762548 0.24067285 -0.75878878 -348.30468 0 1942500 -348.30468 -348.30468 -0.30521406 -0.39162009 -0.027792764 -0.49622934 -348.30468 0 1942600 -348.30468 -348.30468 0.010678201 -0.014274594 0.02687608 0.019433117 -348.30468 0 1942700 -348.30468 -348.30468 -0.0056871991 0.0043613315 -0.015595283 -0.0058276455 -348.30468 0 1942800 -348.30468 -348.30468 -9.6394626e-06 -2.7165013e-05 8.7584567e-06 -1.0511831e-05 -348.30468 0 1942900 -348.30468 -348.30468 -2.6771726e-08 -2.0319576e-08 -1.8652623e-08 -4.134298e-08 -348.30468 0 1942922 -348.30468 -348.30468 -1.1754535e-08 -9.4335899e-09 -1.4329842e-08 -1.1500174e-08 -348.30468 0 Loop time of 30.5351 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.303384876 -348.304684358 -348.304684358 Force two-norm initial, final = 0.725119 2.60541e-11 Force max component initial, final = 0.517274 1.75286e-11 Final line search alpha, max atom move = 1 1.75286e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.791 | 27.791 | 27.791 | 0.0 | 91.01 Neigh | 0.97453 | 0.97453 | 0.97453 | 0.0 | 3.19 Comm | 0.33435 | 0.33435 | 0.33435 | 0.0 | 1.09 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.07 Other | | 1.412 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1942922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942922 -348.32735 -348.32735 -37.19178 -331.57256 366.25187 -146.25466 -348.32735 0 1943000 -348.32764 -348.32764 1.9116879 1.3118578 1.7857485 2.6374574 -348.32764 0 1943100 -348.32764 -348.32764 -0.37614567 -0.74448763 1.2016724 -1.5856218 -348.32764 0 1943200 -348.32764 -348.32764 0.93092406 1.0562886 0.22862047 1.5078631 -348.32764 0 1943300 -348.32764 -348.32764 0.51009516 0.92681456 -0.24967522 0.85314614 -348.32764 0 1943400 -348.32764 -348.32764 0.19404018 -0.16076582 0.15644767 0.58643868 -348.32764 0 1943500 -348.32764 -348.32764 0.040355031 0.018316271 0.066562397 0.036186426 -348.32764 0 1943559 -348.32764 -348.32764 -0.0071821825 -0.0073729184 -0.0096496965 -0.0045239324 -348.32764 0 Loop time of 20.6744 on 1 procs for 637 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.327353471 -348.32764465 -348.32764465 Force two-norm initial, final = 0.633334 1.95031e-05 Force max component initial, final = 0.44811 1.18028e-05 Final line search alpha, max atom move = 1 1.18028e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.384 | 19.384 | 19.384 | 0.0 | 93.76 Neigh | 0.17632 | 0.17632 | 0.17632 | 0.0 | 0.85 Comm | 0.29505 | 0.29505 | 0.29505 | 0.0 | 1.43 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.01 Other | | 0.8172 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1943559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943559 -348.31274 -348.31274 22.867885 -420.82058 387.65246 101.77178 -348.31274 0 1943600 -348.31298 -348.31298 -4.1975718 -2.5544008 -2.5407038 -7.4976109 -348.31298 0 1943700 -348.31298 -348.31298 -0.58494544 -1.7511711 -0.96508824 0.96142299 -348.31298 0 1943800 -348.31298 -348.31298 -1.2189654 -0.71303606 -1.0419184 -1.9019418 -348.31298 0 1943900 -348.31298 -348.31298 0.1815352 0.21866514 0.33209281 -0.006152359 -348.31298 0 1944000 -348.31298 -348.31298 0.045427679 0.03686366 0.030391897 0.069027478 -348.31298 0 1944067 -348.31298 -348.31298 0.083428825 0.072157911 0.1016233 0.076505261 -348.31298 0 Loop time of 16.751 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.312740033 -348.312983641 -348.312983641 Force two-norm initial, final = 0.712365 0.000188809 Force max component initial, final = 0.514856 0.000124299 Final line search alpha, max atom move = 1 0.000124299 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.481 | 15.481 | 15.481 | 0.0 | 92.42 Neigh | 0.25262 | 0.25262 | 0.25262 | 0.0 | 1.51 Comm | 0.33472 | 0.33472 | 0.33472 | 0.0 | 2.00 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.01 Other | | 0.6813 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1944067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944067 -348.26813 -348.26813 71.919055 -473.59544 388.46627 300.88634 -348.26813 0 1944100 -348.26885 -348.26885 8.193346 12.903609 4.5199181 7.1565111 -348.26885 0 1944200 -348.26889 -348.26889 -0.63533459 0.63111424 -0.16860969 -2.3685083 -348.26889 0 1944300 -348.26889 -348.26889 0.82942401 0.56991351 0.75215136 1.1662072 -348.26889 0 1944400 -348.26889 -348.26889 0.67212231 0.88973854 0.85878074 0.26784766 -348.26889 0 1944500 -348.26889 -348.26889 0.07253971 0.071636751 0.067169884 0.078812495 -348.26889 0 1944600 -348.26889 -348.26889 0.0087954845 -0.081382242 -0.08494548 0.19271418 -348.26889 0 1944700 -348.26889 -348.26889 0.019532084 0.032384747 0.045157683 -0.018946177 -348.26889 0 1944800 -348.26889 -348.26889 0.12858228 0.026750657 0.12899143 0.23000476 -348.26889 0 1944900 -348.26889 -348.26889 -0.016069126 -0.0034500126 0.0036534546 -0.048410819 -348.26889 0 1945000 -348.26889 -348.26889 -0.005919312 -0.016134801 -0.041148783 0.039525648 -348.26889 0 1945100 -348.26889 -348.26889 -0.0049694601 -0.012215693 -0.013076584 0.010383896 -348.26889 0 1945200 -348.26889 -348.26889 -0.0045771518 0.013079213 -0.00072591667 -0.026084752 -348.26889 0 1945300 -348.26889 -348.26889 -0.0057497207 -0.0064987615 -0.0033377101 -0.0074126904 -348.26889 0 1945400 -348.26889 -348.26889 -0.00086416673 -0.00064761233 -0.0051004594 0.0031555715 -348.26889 0 1945500 -348.26889 -348.26889 -0.00028103212 0.0038288533 -0.0034847224 -0.0011872273 -348.26889 0 1945600 -348.26889 -348.26889 -4.2470719e-08 -6.0987418e-08 -3.9345297e-09 -6.2490209e-08 -348.26889 0 1945700 -348.26889 -348.26889 -1.7289899e-08 -2.7998841e-08 -1.3846773e-08 -1.0024081e-08 -348.26889 0 1945800 -348.26889 -348.26889 -8.5005824e-09 -4.8981159e-09 -1.4718147e-08 -5.8854844e-09 -348.26889 0 1945848 -348.26889 -348.26889 5.4261657e-09 2.1979938e-08 1.4894254e-08 -2.0595694e-08 -348.26889 0 Loop time of 57.7276 on 1 procs for 1781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.268129836 -348.26889462 -348.26889462 Force two-norm initial, final = 0.84233 4.16142e-11 Force max component initial, final = 0.579437 2.69034e-11 Final line search alpha, max atom move = 1 2.69034e-11 Iterations, force evaluations = 1781 3562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.736 | 53.736 | 53.736 | 0.0 | 93.09 Neigh | 0.50608 | 0.50608 | 0.50608 | 0.0 | 0.88 Comm | 0.9375 | 0.9375 | 0.9375 | 0.0 | 1.62 Output | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.00 Modify | 0.020134 | 0.020134 | 0.020134 | 0.0 | 0.03 Other | | 2.527 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1945848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945848 -348.32411 -348.32411 -88.62744 2.7714851 97.303806 -365.95761 -348.32411 0 1945900 -348.32499 -348.32499 -5.6028635 -26.968074 -6.425385 16.584869 -348.32499 0 1946000 -348.32503 -348.32503 -0.44271868 -0.4536563 -0.50836402 -0.36613572 -348.32503 0 1946100 -348.32503 -348.32503 0.0079249584 0.12944448 -0.17666771 0.070998106 -348.32503 0 1946200 -348.32503 -348.32503 -0.1913278 -0.16732939 -0.45801899 0.05136496 -348.32503 0 1946300 -348.32503 -348.32503 -0.043718445 -0.031575096 -0.035556046 -0.064024193 -348.32503 0 1946400 -348.32503 -348.32503 -0.012722671 -0.0033229968 -0.00227005 -0.032574968 -348.32503 0 1946500 -348.32503 -348.32503 -0.016544292 -0.0011642901 -0.002858436 -0.045610149 -348.32503 0 1946600 -348.32503 -348.32503 -0.0030246149 0.026670295 -0.037650171 0.0019060312 -348.32503 0 1946700 -348.32503 -348.32503 0.00029600145 -0.00098402345 0.00056191441 0.0013101134 -348.32503 0 1946800 -348.32503 -348.32503 0.003610465 0.0027889218 0.0013213411 0.0067211322 -348.32503 0 1946900 -348.32503 -348.32503 0.0011960569 0.00078794896 0.0018331073 0.00096711446 -348.32503 0 1947000 -348.32503 -348.32503 -5.648472e-08 -3.8583157e-08 2.1863986e-09 -1.330574e-07 -348.32503 0 1947094 -348.32503 -348.32503 1.479607e-08 8.9274397e-09 1.937779e-08 1.608298e-08 -348.32503 0 Loop time of 40.7925 on 1 procs for 1246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.324109805 -348.325026459 -348.325026459 Force two-norm initial, final = 0.482448 3.80119e-11 Force max component initial, final = 0.447775 2.37059e-11 Final line search alpha, max atom move = 1 2.37059e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.858 | 37.858 | 37.858 | 0.0 | 92.81 Neigh | 0.59942 | 0.59942 | 0.59942 | 0.0 | 1.47 Comm | 0.61281 | 0.61281 | 0.61281 | 0.0 | 1.50 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.023099 | 0.023099 | 0.023099 | 0.0 | 0.06 Other | | 1.699 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1947094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947094 -348.26834 -348.26834 90.809151 -502.97564 400.12237 375.28073 -348.26834 0 1947100 -348.26913 -348.26913 8.8075605 -3.1482041 22.374354 7.1965316 -348.26913 0 1947200 -348.26944 -348.26944 -1.2193435 -0.90389239 -1.2787699 -1.4753681 -348.26944 0 1947300 -348.26944 -348.26944 -0.035537869 0.097883501 -0.56461583 0.36011872 -348.26944 0 1947400 -348.26944 -348.26944 -0.24637451 -0.22331359 -0.016613565 -0.49919637 -348.26944 0 1947500 -348.26944 -348.26944 0.045897684 0.025446641 0.057263158 0.054983254 -348.26944 0 1947600 -348.26944 -348.26944 -0.010964196 -0.001747768 -0.047825871 0.01668105 -348.26944 0 1947700 -348.26944 -348.26944 0.0054730634 0.0056344111 -0.015411285 0.026196064 -348.26944 0 1947800 -348.26944 -348.26944 0.0031766383 0.0032519151 0.0030824781 0.0031955216 -348.26944 0 1947900 -348.26944 -348.26944 8.618501e-07 8.8551525e-07 9.3104607e-07 7.6898897e-07 -348.26944 0 1947926 -348.26944 -348.26944 -6.4539236e-08 -6.7427566e-08 -7.0126046e-08 -5.6064096e-08 -348.26944 0 Loop time of 27.3292 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 = -348.268344898 -348.269437254 -348.269437254 Force two-norm initial, final = 0.920989 1.53475e-10 Force max component initial, final = 0.615371 8.57807e-11 Final line search alpha, max atom move = 1 8.57807e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.352 | 25.352 | 25.352 | 0.0 | 92.77 Neigh | 0.39058 | 0.39058 | 0.39058 | 0.0 | 1.43 Comm | 0.40151 | 0.40151 | 0.40151 | 0.0 | 1.47 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.01 Other | | 1.183 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 53 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 : 1947926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947926 -348.20195 -348.20195 112.68809 -479.25121 364.79199 452.52349 -348.20195 0 1948000 -348.20335 -348.20335 21.245236 1.5144699 28.812136 33.409104 -348.20335 0 1948100 -348.20338 -348.20338 -0.1596702 -8.6700406 2.4793454 5.7116846 -348.20338 0 1948200 -348.20338 -348.20338 -0.1037229 1.1645879 0.12096825 -1.5967248 -348.20338 0 1948300 -348.20338 -348.20338 0.042653678 -0.12517418 -0.0082248906 0.26136011 -348.20338 0 1948400 -348.20338 -348.20338 -0.49393035 -0.41416916 -0.55768517 -0.50993673 -348.20338 0 1948500 -348.20338 -348.20338 -0.15174917 -0.12535471 -0.14662946 -0.18326334 -348.20338 0 1948600 -348.20338 -348.20338 -0.10691257 -0.053559923 -0.097923596 -0.16925418 -348.20338 0 1948700 -348.20338 -348.20338 0.0040341759 0.0035386779 0.0081421203 0.00042172936 -348.20338 0 1948799 -348.20338 -348.20338 -0.0021886098 0.0026667168 0.0013929072 -0.010625454 -348.20338 0 Loop time of 29.3854 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.201949865 -348.203382423 -348.203382423 Force two-norm initial, final = 0.936261 1.59401e-05 Force max component initial, final = 0.586398 1.29998e-05 Final line search alpha, max atom move = 1 1.29998e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.405 | 26.405 | 26.405 | 0.0 | 89.86 Neigh | 1.0876 | 1.0876 | 1.0876 | 0.0 | 3.70 Comm | 0.58756 | 0.58756 | 0.58756 | 0.0 | 2.00 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.01 Other | | 1.303 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 123 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948799 -348.13493 -348.13493 112.84538 -429.59765 311.59619 456.53761 -348.13493 0 1948800 -348.13513 -348.13513 -103.84158 -129.71663 -31.322791 -150.48531 -348.13513 0 1948900 -348.13634 -348.13634 1.4137747 8.5215158 7.9512218 -12.231413 -348.13634 0 1949000 -348.13635 -348.13635 1.5716681 2.4102624 1.1317834 1.1729584 -348.13635 0 1949100 -348.13635 -348.13635 -0.79334686 -2.0444805 -0.4626294 0.12706934 -348.13635 0 1949200 -348.13635 -348.13635 -0.21573707 -0.54175563 -0.32167452 0.21621893 -348.13635 0 1949300 -348.13635 -348.13635 0.0075328871 0.0013329639 0.0014980651 0.019767632 -348.13635 0 1949400 -348.13635 -348.13635 0.002992954 0.0018144694 -0.011666659 0.018831052 -348.13635 0 1949500 -348.13635 -348.13635 -0.0015806119 -0.0020297976 -0.0033150567 0.00060301867 -348.13635 0 1949599 -348.13635 -348.13635 -1.1509928e-06 -3.4034518e-06 1.1888791e-06 -1.2384056e-06 -348.13635 0 Loop time of 26.4891 on 1 procs for 800 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.134928753 -348.136346991 -348.136346991 Force two-norm initial, final = 0.872656 5.04165e-09 Force max component initial, final = 0.558669 4.16649e-09 Final line search alpha, max atom move = 1 4.16649e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.524 | 24.524 | 24.524 | 0.0 | 92.58 Neigh | 0.52796 | 0.52796 | 0.52796 | 0.0 | 1.99 Comm | 0.30659 | 0.30659 | 0.30659 | 0.0 | 1.16 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019178 | 0.0019178 | 0.0019178 | 0.0 | 0.01 Other | | 1.128 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52139 ave 52139 max 52139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52139 Ave neighs/atom = 449.474 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949599 -348.07494 -348.07494 103.15558 -356.47775 252.57839 413.36611 -348.07494 0 1949600 -348.07508 -348.07508 -89.786649 -117.86278 -27.567018 -123.93015 -348.07508 0 1949700 -348.07606 -348.07606 -2.9609 -3.1828567 -2.373347 -3.3264964 -348.07606 0 1949800 -348.07607 -348.07607 0.31313874 1.3482693 0.34846427 -0.75731732 -348.07607 0 1949900 -348.07607 -348.07607 -0.30578583 -0.55184602 -0.99178923 0.62627775 -348.07607 0 1950000 -348.07607 -348.07607 -0.033983913 0.090640036 -0.14039275 -0.052199024 -348.07607 0 1950100 -348.07607 -348.07607 0.0056496195 -0.025021157 0.12554163 -0.083571611 -348.07607 0 1950200 -348.07607 -348.07607 -0.053259906 -0.047086356 -0.074932196 -0.037761166 -348.07607 0 1950300 -348.07607 -348.07607 0.042230667 0.069187051 0.040437605 0.017067345 -348.07607 0 1950400 -348.07607 -348.07607 -1.4893385e-05 0.00027352526 -0.00037068767 5.248226e-05 -348.07607 0 1950500 -348.07607 -348.07607 -6.1989874e-08 -3.1027e-08 -9.1071362e-08 -6.3871259e-08 -348.07607 0 1950545 -348.07607 -348.07607 2.7476327e-08 2.3188142e-08 2.4415078e-08 3.482576e-08 -348.07607 0 Loop time of 31.4246 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.074940197 -348.07606907 -348.07606907 Force two-norm initial, final = 0.751142 7.52826e-11 Force max component initial, final = 0.505898 4.26182e-11 Final line search alpha, max atom move = 1 4.26182e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.782 | 28.782 | 28.782 | 0.0 | 91.59 Neigh | 0.77963 | 0.77963 | 0.77963 | 0.0 | 2.48 Comm | 0.43907 | 0.43907 | 0.43907 | 0.0 | 1.40 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0025833 | 0.0025833 | 0.0025833 | 0.0 | 0.01 Other | | 1.421 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1950545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950545 -348.02759 -348.02759 81.336518 -268.49433 184.24718 328.2567 -348.02759 0 1950600 -348.02828 -348.02828 -1.0429283 9.3114032 -15.045224 2.6050355 -348.02828 0 1950700 -348.02829 -348.02829 1.1772304 1.8270847 2.8212739 -1.1166674 -348.02829 0 1950800 -348.0283 -348.0283 0.96650785 0.50466945 -0.34293985 2.7377939 -348.0283 0 1950900 -348.0283 -348.0283 -0.14053222 0.041715268 -0.092385477 -0.37092644 -348.0283 0 1951000 -348.0283 -348.0283 0.11078409 0.17130601 0.6455887 -0.48454244 -348.0283 0 1951100 -348.0283 -348.0283 -0.21676995 -0.15892547 -0.28465871 -0.20672566 -348.0283 0 1951200 -348.0283 -348.0283 -0.0075941431 -0.050722401 -0.02981444 0.057754412 -348.0283 0 1951300 -348.0283 -348.0283 0.00088615366 0.0016903502 -0.00013598806 0.0011040989 -348.0283 0 1951400 -348.0283 -348.0283 2.6944228e-07 1.9350974e-06 -8.5196756e-07 -2.7480302e-07 -348.0283 0 1951487 -348.0283 -348.0283 -3.3167967e-08 6.4698128e-08 -4.1980454e-07 2.5560251e-07 -348.0283 0 Loop time of 31.4767 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.027589251 -348.028295627 -348.028295627 Force two-norm initial, final = 0.578225 6.55528e-10 Force max component initial, final = 0.40178 5.13817e-10 Final line search alpha, max atom move = 1 5.13817e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.836 | 28.836 | 28.836 | 0.0 | 91.61 Neigh | 0.73914 | 0.73914 | 0.73914 | 0.0 | 2.35 Comm | 0.49213 | 0.49213 | 0.49213 | 0.0 | 1.56 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0025921 | 0.0025921 | 0.0025921 | 0.0 | 0.01 Other | | 1.407 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 1951487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951487 -347.99665 -347.99665 53.126017 -170.7208 115.65509 214.44376 -347.99665 0 1951500 -347.9969 -347.9969 -37.61022 -17.717248 -9.2808089 -85.832604 -347.9969 0 1951600 -347.99696 -347.99696 0.41403369 -0.96424946 -0.75918928 2.9655398 -347.99696 0 1951700 -347.99696 -347.99696 -1.4706769 -1.2506563 -1.611399 -1.5499755 -347.99696 0 1951800 -347.99696 -347.99696 -0.67175428 0.44626463 -1.0793461 -1.3821814 -347.99696 0 1951900 -347.99696 -347.99696 0.037628376 -0.26414692 -0.33262807 0.70966012 -347.99696 0 1952000 -347.99696 -347.99696 -0.099215066 -0.12719588 -0.15302208 -0.017427244 -347.99696 0 1952100 -347.99696 -347.99696 -0.025595428 -0.061949775 -0.034087425 0.019250915 -347.99696 0 1952104 -347.99696 -347.99696 -0.04236249 -0.035756713 -0.020458772 -0.070871985 -347.99696 0 Loop time of 20.4357 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.996651725 -347.996957145 -347.996957145 Force two-norm initial, final = 0.372461 0.000108694 Force max component initial, final = 0.262494 8.67489e-05 Final line search alpha, max atom move = 1 8.67489e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.94 | 18.94 | 18.94 | 0.0 | 92.68 Neigh | 0.35368 | 0.35368 | 0.35368 | 0.0 | 1.73 Comm | 0.33291 | 0.33291 | 0.33291 | 0.0 | 1.63 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0016015 | 0.0016015 | 0.0016015 | 0.0 | 0.01 Other | | 0.8072 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52117 ave 52117 max 52117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52117 Ave neighs/atom = 449.284 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 : 1952104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952104 -347.98433 -347.98433 20.624881 -67.189671 45.230632 83.833682 -347.98433 0 1952200 -347.98438 -347.98438 -0.52182021 0.18260634 1.0893722 -2.8374392 -347.98438 0 1952300 -347.98438 -347.98438 0.82415745 0.27046289 0.73418371 1.4678258 -347.98438 0 1952400 -347.98438 -347.98438 0.023448271 0.2120806 0.63166183 -0.77339762 -347.98438 0 1952500 -347.98438 -347.98438 -0.093971685 0.035931814 0.030457562 -0.34830443 -347.98438 0 1952600 -347.98438 -347.98438 -0.0454463 0.055983217 -0.076291902 -0.11603022 -347.98438 0 1952700 -347.98438 -347.98438 0.010896948 0.030337342 -0.037757825 0.040111328 -347.98438 0 1952800 -347.98438 -347.98438 0.0035430609 0.0049587406 -0.0084545877 0.01412503 -347.98438 0 1952900 -347.98438 -347.98438 0.0026525354 0.0023639912 0.0030707555 0.0025228595 -347.98438 0 1953000 -347.98438 -347.98438 -0.00010808052 -0.0004244899 -0.00050073958 0.00060098794 -347.98438 0 1953100 -347.98438 -347.98438 -0.00083902627 -0.0012575219 -0.0015257192 0.00026616231 -347.98438 0 1953200 -347.98438 -347.98438 0.00010090548 0.00011885472 0.00012148431 6.237741e-05 -347.98438 0 1953269 -347.98438 -347.98438 -4.7611393e-08 -5.4039553e-08 -4.1244761e-08 -4.7549865e-08 -347.98438 0 Loop time of 38.0344 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.984329091 -347.984384775 -347.984384775 Force two-norm initial, final = 0.14662 1.56663e-10 Force max component initial, final = 0.102624 6.6156e-11 Final line search alpha, max atom move = 1 6.6156e-11 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.761 | 35.761 | 35.761 | 0.0 | 94.02 Neigh | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.28 Comm | 0.81291 | 0.81291 | 0.81291 | 0.0 | 2.14 Output | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.00 Modify | 0.0027211 | 0.0027211 | 0.0027211 | 0.0 | 0.01 Other | | 1.35 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 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 : 1953269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953269 -347.9915 -347.9915 -11.752361 36.521117 -24.754837 -47.023362 -347.9915 0 1953300 -347.99152 -347.99152 5.0999644 0.82256963 4.924696 9.5526274 -347.99152 0 1953400 -347.99152 -347.99152 -0.047759178 -0.49958186 0.85656555 -0.50026122 -347.99152 0 1953500 -347.99152 -347.99152 0.7124247 0.84363511 1.2458214 0.047817629 -347.99152 0 1953600 -347.99152 -347.99152 -0.63670193 -0.33551222 -0.92627619 -0.64831738 -347.99152 0 1953700 -347.99152 -347.99152 -0.0097612407 -0.029530056 -0.0084441008 0.0086904353 -347.99152 0 1953800 -347.99152 -347.99152 0.018524372 0.017585647 0.01936295 0.018624518 -347.99152 0 1953900 -347.99152 -347.99152 0.00042410876 0.0014676822 0.00028377162 -0.00047912752 -347.99152 0 1954000 -347.99152 -347.99152 -1.8926564e-05 -1.7157217e-05 -1.9341618e-05 -2.0280859e-05 -347.99152 0 1954100 -347.99152 -347.99152 2.1300139e-09 2.1416666e-10 1.0355391e-10 6.0723212e-09 -347.99152 0 1954120 -347.99152 -347.99152 -3.0206749e-09 -1.8359772e-08 5.0270944e-09 4.2706525e-09 -347.99152 0 Loop time of 27.8323 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.99149506 -347.991518401 -347.991518401 Force two-norm initial, final = 0.0818713 2.53092e-11 Force max component initial, final = 0.0575645 2.24747e-11 Final line search alpha, max atom move = 1 2.24747e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.077 | 26.077 | 26.077 | 0.0 | 93.69 Neigh | 0.20142 | 0.20142 | 0.20142 | 0.0 | 0.72 Comm | 0.41096 | 0.41096 | 0.41096 | 0.0 | 1.48 Output | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.07 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.08 Other | | 1.1 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52137 ave 52137 max 52137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52137 Ave neighs/atom = 449.457 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 : 1954120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954120 -348.01764 -348.01764 -43.429197 139.96027 -93.827222 -176.42064 -348.01764 0 1954200 -348.01785 -348.01785 4.4505982 3.5015617 0.46069805 9.3895349 -348.01785 0 1954300 -348.01786 -348.01786 0.055761246 -0.30700791 -0.12152645 0.5958181 -348.01786 0 1954400 -348.01786 -348.01786 -0.20005881 0.039760719 -0.48349691 -0.15644025 -348.01786 0 1954500 -348.01786 -348.01786 0.00078404707 0.13616133 0.035578719 -0.16938791 -348.01786 0 1954570 -348.01786 -348.01786 0.0037398931 -0.011198532 0.0010367785 0.021381433 -348.01786 0 Loop time of 15.1436 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.017644052 -348.017855806 -348.017855806 Force two-norm initial, final = 0.305511 3.40264e-05 Force max component initial, final = 0.215966 2.6175e-05 Final line search alpha, max atom move = 1 2.6175e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 92.23 Neigh | 0.41587 | 0.41587 | 0.41587 | 0.0 | 2.75 Comm | 0.20193 | 0.20193 | 0.20193 | 0.0 | 1.33 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.01 Other | | 0.5579 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1954570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954570 -348.06089 -348.06089 -73.620499 234.61746 -161.43059 -294.04837 -348.06089 0 1954600 -348.06143 -348.06143 5.1839313 -0.6179276 -27.528638 43.698359 -348.06143 0 1954700 -348.06147 -348.06147 3.3221375 2.1290944 2.0951036 5.7422145 -348.06147 0 1954800 -348.06147 -348.06147 0.2084174 -0.63515945 -0.056045025 1.3164567 -348.06147 0 1954900 -348.06147 -348.06147 0.067230586 -0.23435921 0.0049407262 0.43111025 -348.06147 0 1955000 -348.06147 -348.06147 -0.020031425 -0.015157389 0.012230897 -0.057167784 -348.06147 0 1955100 -348.06147 -348.06147 -0.059725255 -0.13706504 -0.098225374 0.056114649 -348.06147 0 1955200 -348.06147 -348.06147 -0.064716398 -0.088270341 -0.084749762 -0.021129093 -348.06147 0 1955227 -348.06147 -348.06147 -0.026939615 -0.0048929383 -0.0016216553 -0.074304252 -348.06147 0 Loop time of 21.8325 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.06089489 -348.061468203 -348.061468203 Force two-norm initial, final = 0.511982 9.26735e-05 Force max component initial, final = 0.359943 9.09618e-05 Final line search alpha, max atom move = 1 9.09618e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.075 | 20.075 | 20.075 | 0.0 | 91.95 Neigh | 0.44502 | 0.44502 | 0.44502 | 0.0 | 2.04 Comm | 0.32221 | 0.32221 | 0.32221 | 0.0 | 1.48 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.022052 | 0.022052 | 0.022052 | 0.0 | 0.10 Other | | 0.9675 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 49 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955227 -348.11793 -348.11793 -94.111849 322.99248 -224.70478 -380.62325 -348.11793 0 1955300 -348.1189 -348.1189 -22.248795 -35.619441 -13.035618 -18.091327 -348.1189 0 1955400 -348.11891 -348.11891 0.16825503 -0.90389333 0.50994163 0.89871678 -348.11891 0 1955500 -348.11891 -348.11891 -2.005994 -1.3513405 -3.3105295 -1.3561121 -348.11891 0 1955600 -348.11891 -348.11891 -0.18326659 -0.0013871566 0.092308792 -0.6407214 -348.11891 0 1955700 -348.11891 -348.11891 0.031279081 0.10065802 -0.17255597 0.1657352 -348.11891 0 1955800 -348.11891 -348.11891 -0.0020579658 -0.0059670891 -0.0081987876 0.0079919793 -348.11891 0 1955851 -348.11891 -348.11891 0.002200323 0.0039565792 0.0060831241 -0.0034387344 -348.11891 0 Loop time of 21.2461 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.117926701 -348.118914338 -348.118914338 Force two-norm initial, final = 0.683982 1.61624e-05 Force max component initial, final = 0.465888 7.44605e-06 Final line search alpha, max atom move = 1 7.44605e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.223 | 19.223 | 19.223 | 0.0 | 90.48 Neigh | 0.81788 | 0.81788 | 0.81788 | 0.0 | 3.85 Comm | 0.32834 | 0.32834 | 0.32834 | 0.0 | 1.55 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.01 Other | | 0.8749 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1955851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955851 -348.18364 -348.18364 -108.66691 396.38933 -284.77383 -437.61623 -348.18364 0 1955900 -348.18492 -348.18492 -4.4298288 -19.563575 9.519753 -3.2456641 -348.18492 0 1956000 -348.18497 -348.18497 0.75248082 -0.050200012 -0.082245897 2.3898884 -348.18497 0 1956100 -348.18497 -348.18497 -0.72274543 -0.17813988 -1.1131276 -0.87696876 -348.18497 0 1956200 -348.18497 -348.18497 -0.24968765 0.24424878 -0.34661157 -0.64670014 -348.18497 0 1956300 -348.18497 -348.18497 0.10768857 0.29587053 -0.020224721 0.047419907 -348.18497 0 1956400 -348.18497 -348.18497 0.034003774 0.035976378 0.003975396 0.062059548 -348.18497 0 1956500 -348.18497 -348.18497 0.0081187542 0.0063101311 0.0077421978 0.010303934 -348.18497 0 1956600 -348.18497 -348.18497 -2.6447956e-05 0.0008638103 -0.00074482517 -0.000198329 -348.18497 0 1956639 -348.18497 -348.18497 -1.9979078e-07 1.0005621e-07 -3.9115354e-07 -3.0827502e-07 -348.18497 0 Loop time of 26.2329 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 = -348.183642116 -348.184968798 -348.184968798 Force two-norm initial, final = 0.817553 6.57895e-10 Force max component initial, final = 0.535594 4.78758e-10 Final line search alpha, max atom move = 1 4.78758e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.196 | 24.196 | 24.196 | 0.0 | 92.24 Neigh | 0.46348 | 0.46348 | 0.46348 | 0.0 | 1.77 Comm | 0.49839 | 0.49839 | 0.49839 | 0.0 | 1.90 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.01 Other | | 1.073 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1956639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956639 -348.25102 -348.25102 -109.8683 451.36835 -335.9084 -445.06484 -348.25102 0 1956700 -348.25238 -348.25238 -8.8950838 9.6465368 -36.330101 -0.0016869291 -348.25238 0 1956800 -348.25244 -348.25244 1.5105197 -0.38437396 -0.48486949 5.4008025 -348.25244 0 1956900 -348.25244 -348.25244 0.37977003 2.1797419 -1.4274262 0.38699443 -348.25244 0 1957000 -348.25245 -348.25245 -0.63825361 0.83732174 -1.773534 -0.97854855 -348.25245 0 1957100 -348.25245 -348.25245 -0.043945652 -0.078127256 -0.14394374 0.09023404 -348.25245 0 1957200 -348.25245 -348.25245 0.17288414 -0.012699353 0.14713917 0.38421261 -348.25245 0 1957296 -348.25245 -348.25245 -0.081013123 -0.075692478 -0.088948838 -0.078398052 -348.25245 0 Loop time of 22.3638 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.251021664 -348.252445605 -348.252445605 Force two-norm initial, final = 0.892434 0.000184766 Force max component initial, final = 0.552361 0.000108863 Final line search alpha, max atom move = 1 0.000108863 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 89.52 Neigh | 0.91064 | 0.91064 | 0.91064 | 0.0 | 4.07 Comm | 0.51543 | 0.51543 | 0.51543 | 0.0 | 2.30 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.08 Other | | 0.9 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 1957296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957296 -348.31111 -348.31111 -95.659166 481.8245 -377.28693 -391.51506 -348.31111 0 1957300 -348.3118 -348.3118 212.25116 154.04516 14.93815 467.77018 -348.3118 0 1957400 -348.31229 -348.31229 4.5814302 5.0853445 0.20591464 8.4530315 -348.31229 0 1957500 -348.3123 -348.3123 0.084360633 1.1820024 -0.2051469 -0.72377361 -348.3123 0 1957600 -348.3123 -348.3123 0.040887477 0.75827884 -0.70163987 0.066023454 -348.3123 0 1957700 -348.3123 -348.3123 0.056190853 0.0101574 0.12954304 0.028872118 -348.3123 0 1957800 -348.3123 -348.3123 -0.0090386395 -0.0057567236 0.0084681539 -0.029827349 -348.3123 0 1957900 -348.3123 -348.3123 -0.00014387465 -0.00038183431 -0.00019798117 0.00014819152 -348.3123 0 1958000 -348.3123 -348.3123 -7.7145465e-05 0.0010772529 -0.00055971849 -0.00074897084 -348.3123 0 1958100 -348.3123 -348.3123 1.2184559e-07 1.480406e-07 9.2804448e-08 1.2469173e-07 -348.3123 0 1958132 -348.3123 -348.3123 -2.7101143e-09 3.3835554e-09 4.797331e-10 -1.1993631e-08 -348.3123 0 Loop time of 27.9921 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.311108561 -348.312298083 -348.312298083 Force two-norm initial, final = 0.900324 2.42658e-11 Force max component initial, final = 0.589564 1.46768e-11 Final line search alpha, max atom move = 1 1.46768e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.384 | 25.384 | 25.384 | 0.0 | 90.68 Neigh | 0.82429 | 0.82429 | 0.82429 | 0.0 | 2.94 Comm | 0.47563 | 0.47563 | 0.47563 | 0.0 | 1.70 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0022745 | 0.0022745 | 0.0022745 | 0.0 | 0.01 Other | | 1.305 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1958132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958132 -348.35345 -348.35345 -68.203669 477.93128 -406.16237 -276.37992 -348.35345 0 1958200 -348.35414 -348.35414 -0.80385277 -6.1225716 4.2647405 -0.55372721 -348.35414 0 1958300 -348.35415 -348.35415 -0.017678738 0.10456321 0.82827097 -0.9858704 -348.35415 0 1958400 -348.35415 -348.35415 0.58281855 0.76197753 -0.15660204 1.1430802 -348.35415 0 1958500 -348.35415 -348.35415 -0.19300881 -0.17863489 -0.16593913 -0.2344524 -348.35415 0 1958600 -348.35415 -348.35415 -0.021645397 0.085241173 -0.06222157 -0.087955794 -348.35415 0 1958700 -348.35415 -348.35415 -0.011915746 -0.025344868 -0.04832766 0.03792529 -348.35415 0 1958800 -348.35415 -348.35415 -0.0020624053 0.001464148 0.00031861738 -0.0079699813 -348.35415 0 1958900 -348.35415 -348.35415 -4.9125215e-07 -2.7722924e-06 2.8032874e-06 -1.5047514e-06 -348.35415 0 1958952 -348.35415 -348.35415 -6.2693319e-08 1.1124388e-07 -2.234446e-07 -7.5879236e-08 -348.35415 0 Loop time of 27.0745 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.353449548 -348.354149266 -348.354149266 Force two-norm initial, final = 0.844706 3.35243e-10 Force max component initial, final = 0.584742 2.73443e-10 Final line search alpha, max atom move = 1 2.73443e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.831 | 24.831 | 24.831 | 0.0 | 91.71 Neigh | 0.44042 | 0.44042 | 0.44042 | 0.0 | 1.63 Comm | 0.45798 | 0.45798 | 0.45798 | 0.0 | 1.69 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0226 | 0.0226 | 0.0226 | 0.0 | 0.08 Other | | 1.322 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1958952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958952 -348.3673 -348.3673 -20.783371 443.68634 -416.58273 -89.453719 -348.3673 0 1959000 -348.36754 -348.36754 0.59877754 -16.576471 6.6752264 11.697577 -348.36754 0 1959100 -348.36755 -348.36755 2.3163014 3.1341238 1.5286304 2.2861499 -348.36755 0 1959200 -348.36755 -348.36755 0.99393228 1.9968226 1.3788039 -0.3938296 -348.36755 0 1959300 -348.36755 -348.36755 0.088291819 0.61619273 -0.16313234 -0.18818493 -348.36755 0 1959400 -348.36755 -348.36755 -0.039611102 -0.081778198 0.079832484 -0.11688759 -348.36755 0 1959500 -348.36755 -348.36755 0.00014041483 0.0043274702 -0.0045978012 0.00069157552 -348.36755 0 1959600 -348.36755 -348.36755 -0.0018967604 -0.0043552176 -0.00087930783 -0.0004557558 -348.36755 0 1959700 -348.36755 -348.36755 7.2069878e-05 0.00016082209 0.00016354647 -0.00010815893 -348.36755 0 1959777 -348.36755 -348.36755 2.4642725e-07 2.186455e-07 2.415078e-07 2.7912844e-07 -348.36755 0 Loop time of 27.0268 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.367298624 -348.367548352 -348.367548352 Force two-norm initial, final = 0.753621 5.32834e-10 Force max component initial, final = 0.542807 3.41495e-10 Final line search alpha, max atom move = 1 3.41495e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.255 | 25.255 | 25.255 | 0.0 | 93.44 Neigh | 0.25989 | 0.25989 | 0.25989 | 0.0 | 0.96 Comm | 0.4115 | 0.4115 | 0.4115 | 0.0 | 1.52 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.08 Other | | 1.078 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 1959777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959777 -348.34363 -348.34363 39.622489 371.96631 -407.71422 154.61538 -348.34363 0 1959800 -348.34394 -348.34394 13.78224 -19.084582 42.625285 17.806017 -348.34394 0 1959900 -348.34395 -348.34395 2.0332094 3.5908583 8.1015376 -5.5927678 -348.34395 0 1960000 -348.34396 -348.34396 -1.8750199 -4.9276195 -0.4879695 -0.20947063 -348.34396 0 1960100 -348.34396 -348.34396 0.098170889 0.3193981 0.37396186 -0.3988473 -348.34396 0 1960200 -348.34396 -348.34396 -0.061375981 0.024842389 -0.18748402 -0.021486309 -348.34396 0 1960300 -348.34396 -348.34396 0.015844299 0.019716868 0.011798556 0.016017475 -348.34396 0 1960388 -348.34396 -348.34396 0.004652345 -0.0024271715 0.01448405 0.0019001569 -348.34396 0 Loop time of 20.3736 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 = -348.343627245 -348.343956277 -348.343956277 Force two-norm initial, final = 0.70405 2.62916e-05 Force max component initial, final = 0.498788 1.77254e-05 Final line search alpha, max atom move = 1 1.77254e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.344 | 18.344 | 18.344 | 0.0 | 90.04 Neigh | 0.67728 | 0.67728 | 0.67728 | 0.0 | 3.32 Comm | 0.42074 | 0.42074 | 0.42074 | 0.0 | 2.07 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.9301 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 1960388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960388 -348.27754 -348.27754 108.83125 266.44816 -381.09867 441.14426 -348.27754 0 1960400 -348.27863 -348.27863 19.291603 18.097341 -8.7830333 48.560502 -348.27863 0 1960500 -348.27891 -348.27891 5.5640691 4.6021481 5.6764048 6.4136544 -348.27891 0 1960600 -348.27891 -348.27891 -0.51577657 -1.2335447 -2.6568571 2.3430721 -348.27891 0 1960700 -348.27891 -348.27891 -0.092713956 -0.68084961 -1.8368735 2.2395813 -348.27891 0 1960800 -348.27891 -348.27891 0.024495415 -0.14065305 0.10601252 0.10812678 -348.27891 0 1960900 -348.27891 -348.27891 -0.039620525 -0.040262877 -0.017367472 -0.061231225 -348.27891 0 1961000 -348.27891 -348.27891 -0.0002401528 -0.0011533267 -9.107444e-05 0.00052394279 -348.27891 0 1961100 -348.27891 -348.27891 2.0669016e-06 2.7293207e-06 5.3628969e-06 -1.8915127e-06 -348.27891 0 1961200 -348.27891 -348.27891 1.1953457e-09 -3.3904685e-09 7.8581044e-09 -8.8159888e-10 -348.27891 0 1961300 -348.27891 -348.27891 1.4924668e-09 1.9145641e-09 1.1315357e-09 1.4313007e-09 -348.27891 0 1961351 -348.27891 -348.27891 5.6268277e-10 7.3039368e-10 7.316802e-10 2.2597444e-10 -348.27891 0 Loop time of 31.9171 on 1 procs for 963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.277537479 -348.278911948 -348.278911948 Force two-norm initial, final = 0.801032 2.12895e-12 Force max component initial, final = 0.539706 8.95485e-13 Final line search alpha, max atom move = 1 8.95485e-13 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.621 | 29.621 | 29.621 | 0.0 | 92.80 Neigh | 0.49244 | 0.49244 | 0.49244 | 0.0 | 1.54 Comm | 0.4684 | 0.4684 | 0.4684 | 0.0 | 1.47 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0022252 | 0.0022252 | 0.0022252 | 0.0 | 0.01 Other | | 1.333 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 1961351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961351 -348.16989 -348.16989 178.57283 144.10244 -338.53915 730.1552 -348.16989 0 1961400 -348.17316 -348.17316 16.392914 11.678432 17.788087 19.712224 -348.17316 0 1961500 -348.17332 -348.17332 0.13656208 0.15744897 0.11133822 0.14089904 -348.17332 0 1961600 -348.17332 -348.17332 -2.3325053 -0.73039918 -5.5354953 -0.73162149 -348.17332 0 1961700 -348.17332 -348.17332 2.0752162 1.2937097 2.8371264 2.0948127 -348.17332 0 1961800 -348.17332 -348.17332 0.0766237 0.052849967 0.14156055 0.035460584 -348.17332 0 1961900 -348.17332 -348.17332 -0.0016793979 0.002285711 -0.006275615 -0.0010482897 -348.17332 0 1961955 -348.17332 -348.17332 0.00049755178 0.0008278163 0.00019808872 0.00046675032 -348.17332 0 Loop time of 20.374 on 1 procs for 604 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.169894311 -348.173317557 -348.173317557 Force two-norm initial, final = 1.03545 1.20302e-06 Force max component initial, final = 0.893385 1.01302e-06 Final line search alpha, max atom move = 1 1.01302e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.322 | 18.322 | 18.322 | 0.0 | 89.93 Neigh | 0.87318 | 0.87318 | 0.87318 | 0.0 | 4.29 Comm | 0.25578 | 0.25578 | 0.25578 | 0.0 | 1.26 Output | 0.020609 | 0.020609 | 0.020609 | 0.0 | 0.10 Modify | 0.021863 | 0.021863 | 0.021863 | 0.0 | 0.11 Other | | 0.8802 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 1961955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961955 -348.02732 -348.02732 239.08675 13.543258 -286.98728 990.70429 -348.02732 0 1962000 -348.03305 -348.03305 16.143821 86.889704 -32.983186 -5.4750551 -348.03305 0 1962100 -348.03331 -348.03331 9.5754106 7.6908154 6.91195 14.123467 -348.03331 0 1962200 -348.03331 -348.03331 -2.5830897 -4.7568664 -1.6371071 -1.3552955 -348.03331 0 1962300 -348.03331 -348.03331 -0.25431994 0.64396482 -0.86644153 -0.54048312 -348.03331 0 1962400 -348.03331 -348.03331 -0.82095501 -0.48879808 -1.2496152 -0.72445174 -348.03331 0 1962500 -348.03331 -348.03331 -0.68204074 -0.49620955 -1.1926075 -0.35730514 -348.03331 0 1962600 -348.03331 -348.03331 -0.12282802 -0.12498388 -0.12585445 -0.11764572 -348.03331 0 1962700 -348.03331 -348.03331 -0.0017918989 -0.031778496 -0.015301887 0.041704686 -348.03331 0 1962800 -348.03331 -348.03331 -0.0079953823 -0.022277213 0.0061881851 -0.0078971188 -348.03331 0 1962856 -348.03331 -348.03331 -0.00094340114 -0.00077942075 -0.00059626406 -0.0014545186 -348.03331 0 Loop time of 30.0527 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.027317249 -348.033314169 -348.033314169 Force two-norm initial, final = 1.31237 2.44813e-06 Force max component initial, final = 1.2124 1.77966e-06 Final line search alpha, max atom move = 1 1.77966e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.497 | 27.497 | 27.497 | 0.0 | 91.50 Neigh | 0.86183 | 0.86183 | 0.86183 | 0.0 | 2.87 Comm | 0.46141 | 0.46141 | 0.46141 | 0.0 | 1.54 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.022543 | 0.022543 | 0.022543 | 0.0 | 0.08 Other | | 1.21 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962856 -347.86024 -347.86024 286.18623 -105.81021 -233.04598 1197.4149 -347.86024 0 1962900 -347.86807 -347.86807 73.536334 127.84596 140.15988 -47.396843 -347.86807 0 1963000 -347.86859 -347.86859 6.1064688 -14.68843 19.86347 13.144367 -347.86859 0 1963100 -347.86862 -347.86862 0.44384725 1.9716687 1.739218 -2.379345 -347.86862 0 1963200 -347.86862 -347.86862 0.51887644 0.36463814 1.8298604 -0.63786922 -347.86862 0 1963300 -347.86862 -347.86862 -0.16452461 -0.13026318 -0.013244916 -0.35006573 -347.86862 0 1963400 -347.86862 -347.86862 0.079476392 0.03461664 0.2651634 -0.061350867 -347.86862 0 1963500 -347.86862 -347.86862 0.044653716 0.06283245 0.060762159 0.010366538 -347.86862 0 1963600 -347.86862 -347.86862 -0.0037915483 0.003639051 0.0062090276 -0.021222724 -347.86862 0 1963700 -347.86862 -347.86862 -0.0026126759 -0.0028128214 -0.0029717584 -0.0020534478 -347.86862 0 1963800 -347.86862 -347.86862 -7.7655487e-06 -1.7921322e-05 -2.7069828e-05 2.1694504e-05 -347.86862 0 1963900 -347.86862 -347.86862 2.9530521e-07 -4.4324807e-08 2.629236e-08 9.0394809e-07 -347.86862 0 1963979 -347.86862 -347.86862 -3.2532085e-07 -2.9723688e-07 -4.978999e-07 -1.8082575e-07 -347.86862 0 Loop time of 37.8895 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.860236354 -347.868619231 -347.868619231 Force two-norm initial, final = 1.55878 7.48149e-10 Force max component initial, final = 1.46574 6.09695e-10 Final line search alpha, max atom move = 1 6.09695e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.508 | 34.508 | 34.508 | 0.0 | 91.08 Neigh | 1.286 | 1.286 | 1.286 | 0.0 | 3.39 Comm | 0.78846 | 0.78846 | 0.78846 | 0.0 | 2.08 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0025365 | 0.0025365 | 0.0025365 | 0.0 | 0.01 Other | | 1.304 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963979 -347.68032 -347.68032 315.22335 -202.33371 -182.32699 1330.3308 -347.68032 0 1964000 -347.68918 -347.68918 41.957679 -10.476772 59.658458 76.691351 -347.68918 0 1964100 -347.69025 -347.69025 9.1482271 1.183406 27.081746 -0.82047099 -347.69025 0 1964200 -347.69027 -347.69027 -0.47030474 -0.48506881 1.4824891 -2.4083345 -347.69027 0 1964300 -347.69027 -347.69027 0.97018066 1.4769364 0.72969637 0.70390924 -347.69027 0 1964400 -347.69027 -347.69027 -0.61398522 -0.5209435 -0.68932671 -0.63168546 -347.69027 0 1964500 -347.69027 -347.69027 0.30983187 0.25850797 -0.0048946903 0.67588234 -347.69027 0 1964600 -347.69027 -347.69027 0.024527905 0.11111188 0.10640304 -0.14393121 -347.69027 0 1964700 -347.69027 -347.69027 5.2986546e-05 -0.030364099 -0.020190991 0.05071405 -347.69027 0 1964800 -347.69027 -347.69027 -0.00012864338 -0.00047483059 -0.00034786263 0.00043676309 -347.69027 0 1964900 -347.69027 -347.69027 5.7775833e-06 5.5373806e-05 -1.7057524e-05 -2.0983532e-05 -347.69027 0 1965000 -347.69027 -347.69027 4.0836469e-07 -1.2576676e-06 8.8042344e-07 1.6023382e-06 -347.69027 0 1965012 -347.69027 -347.69027 1.5977744e-07 3.5664288e-07 -2.3488311e-07 3.5757255e-07 -347.69027 0 Loop time of 34.3996 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.680320052 -347.690267581 -347.690267581 Force two-norm initial, final = 1.72764 6.88799e-10 Force max component initial, final = 1.62891 4.37738e-10 Final line search alpha, max atom move = 1 4.37738e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.556 | 31.556 | 31.556 | 0.0 | 91.73 Neigh | 0.83888 | 0.83888 | 0.83888 | 0.0 | 2.44 Comm | 0.48802 | 0.48802 | 0.48802 | 0.0 | 1.42 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.03916 | 0.03916 | 0.03916 | 0.0 | 0.11 Other | | 1.477 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965012 -347.49831 -347.49831 324.24895 -271.45489 -138.11218 1382.3139 -347.49831 0 1965100 -347.50866 -347.50866 37.98996 69.683243 20.568901 23.717735 -347.50866 0 1965200 -347.50874 -347.50874 -0.19808468 -0.46378245 -2.9762025 2.845731 -347.50874 0 1965300 -347.50874 -347.50874 -0.33527626 1.5903223 -1.3192436 -1.2769074 -347.50874 0 1965400 -347.50874 -347.50874 -0.03615672 -0.14109125 0.13104251 -0.098421421 -347.50874 0 1965500 -347.50874 -347.50874 0.011511641 0.0071553028 0.016710755 0.010668866 -347.50874 0 1965600 -347.50874 -347.50874 -0.0047143361 -0.0068814601 -0.0028071897 -0.0044543585 -347.50874 0 1965700 -347.50874 -347.50874 1.7195249e-05 2.1536927e-05 2.5313473e-05 4.7353481e-06 -347.50874 0 1965751 -347.50874 -347.50874 -1.5310731e-08 -8.3114713e-07 -3.3817433e-08 8.1903237e-07 -347.50874 0 Loop time of 24.8064 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.498312351 -347.50873889 -347.50873889 Force two-norm initial, final = 1.79951 2.89504e-09 Force max component initial, final = 1.69315 1.01865e-09 Final line search alpha, max atom move = 1 1.01865e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.398 | 22.398 | 22.398 | 0.0 | 90.29 Neigh | 0.93893 | 0.93893 | 0.93893 | 0.0 | 3.79 Comm | 0.40281 | 0.40281 | 0.40281 | 0.0 | 1.62 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.01 Other | | 1.064 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52051 ave 52051 max 52051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52051 Ave neighs/atom = 448.716 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 : 1965751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965751 -347.32295 -347.32295 315.89694 -312.27254 -102.03162 1361.995 -347.32295 0 1965800 -347.33254 -347.33254 -34.310772 -60.518587 -7.4210634 -34.992666 -347.33254 0 1965900 -347.33282 -347.33282 -4.5910784 -12.30238 -2.7064894 1.2356345 -347.33282 0 1966000 -347.33282 -347.33282 0.36978483 -1.7158231 3.1080362 -0.28285861 -347.33282 0 1966100 -347.33282 -347.33282 1.6456629 0.44548508 2.7125525 1.7789512 -347.33282 0 1966200 -347.33282 -347.33282 0.94471307 1.7594025 0.50752478 0.5672119 -347.33282 0 1966300 -347.33282 -347.33282 0.17576321 0.35178231 0.26569643 -0.090189092 -347.33282 0 1966400 -347.33282 -347.33282 0.1316488 -0.050996324 0.08469367 0.36124906 -347.33282 0 1966500 -347.33282 -347.33282 0.27505119 0.42479015 0.36283559 0.037527809 -347.33282 0 1966600 -347.33282 -347.33282 -0.010812578 -0.013177803 -0.013498804 -0.005761128 -347.33282 0 1966700 -347.33282 -347.33282 -0.032336649 -0.043164963 -0.034485717 -0.019359266 -347.33282 0 1966742 -347.33282 -347.33282 0.0043697884 0.0018793135 0.0011569844 0.010073067 -347.33282 0 Loop time of 33.247 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.322952515 -347.332821012 -347.332821012 Force two-norm initial, final = 1.77993 1.28892e-05 Force max component initial, final = 1.66889 1.23408e-05 Final line search alpha, max atom move = 1 1.23408e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.203 | 30.203 | 30.203 | 0.0 | 90.84 Neigh | 1.1587 | 1.1587 | 1.1587 | 0.0 | 3.49 Comm | 0.53223 | 0.53223 | 0.53223 | 0.0 | 1.60 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.002214 | 0.002214 | 0.002214 | 0.0 | 0.01 Other | | 1.35 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1966742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966742 -347.16065 -347.16065 296.60818 -323.34664 -72.718523 1285.8897 -347.16065 0 1966800 -347.1691 -347.1691 -93.554957 -115.85198 -65.733263 -99.079632 -347.1691 0 1966900 -347.16926 -347.16926 -1.8418444 3.6187752 -2.8042451 -6.3400634 -347.16926 0 1967000 -347.16927 -347.16927 -0.62022011 -2.7923334 8.817438 -7.8857649 -347.16927 0 1967100 -347.16927 -347.16927 -0.0066296962 -0.049946376 0.17579776 -0.14574047 -347.16927 0 1967200 -347.16927 -347.16927 0.0086937976 0.0066411205 -0.0071650561 0.026605328 -347.16927 0 1967300 -347.16927 -347.16927 0.019171649 0.035952102 0.026700428 -0.0051375825 -347.16927 0 1967322 -347.16927 -347.16927 0.030864381 -0.0035071757 0.043397432 0.052702886 -347.16927 0 Loop time of 19.7629 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.160654494 -347.169266429 -347.169266429 Force two-norm initial, final = 1.68584 8.56317e-05 Force max component initial, final = 1.57622 6.45941e-05 Final line search alpha, max atom move = 1 6.45941e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.545 | 17.545 | 17.545 | 0.0 | 88.78 Neigh | 1.0659 | 1.0659 | 1.0659 | 0.0 | 5.39 Comm | 0.23496 | 0.23496 | 0.23496 | 0.0 | 1.19 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.9152 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1967322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967322 -347.01598 -347.01598 266.56968 -312.78968 -51.057776 1163.5565 -347.01598 0 1967400 -347.02288 -347.02288 -19.533494 -69.005505 8.4981645 1.9068581 -347.02288 0 1967500 -347.02293 -347.02293 1.5580044 6.2232121 -4.9848615 3.4356627 -347.02293 0 1967600 -347.02293 -347.02293 0.91311244 -0.15755176 0.4449838 2.4519053 -347.02293 0 1967700 -347.02293 -347.02293 0.97284228 0.46784953 0.78988547 1.6607919 -347.02293 0 1967800 -347.02293 -347.02293 -0.15276461 -0.28368482 -0.083878057 -0.09073095 -347.02293 0 1967900 -347.02293 -347.02293 -0.011989186 -0.044446454 0.0022542554 0.0062246394 -347.02293 0 1968000 -347.02293 -347.02293 -0.010279079 -0.0086810235 -0.034940404 0.012784192 -347.02293 0 1968100 -347.02293 -347.02293 -0.0044602906 -0.0045715844 0.048320161 -0.057129448 -347.02293 0 1968200 -347.02293 -347.02293 -0.014208836 -0.026807698 0.0041079012 -0.019926713 -347.02293 0 1968288 -347.02293 -347.02293 -0.0071188225 -0.015407817 -0.0013018472 -0.0046468032 -347.02293 0 Loop time of 32.1834 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.015980462 -347.022928825 -347.022928825 Force two-norm initial, final = 1.53015 2.34233e-05 Force max component initial, final = 1.42679 1.89031e-05 Final line search alpha, max atom move = 1 1.89031e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 91.10 Neigh | 0.89484 | 0.89484 | 0.89484 | 0.0 | 2.78 Comm | 0.48307 | 0.48307 | 0.48307 | 0.0 | 1.50 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0022511 | 0.0022511 | 0.0022511 | 0.0 | 0.01 Other | | 1.485 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 1968288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968288 -346.89197 -346.89197 230.78882 -282.1379 -35.416604 1009.921 -346.89197 0 1968300 -346.89612 -346.89612 -40.414237 159.96572 -259.97133 -21.2371 -346.89612 0 1968400 -346.89713 -346.89713 16.737786 16.067827 5.9939117 28.151621 -346.89713 0 1968500 -346.89714 -346.89714 -0.19495127 -1.6373796 2.156461 -1.1039352 -346.89714 0 1968600 -346.89714 -346.89714 -0.23765462 -0.79753549 -0.21435136 0.29892299 -346.89714 0 1968700 -346.89714 -346.89714 0.25440354 0.16161194 -0.0086282576 0.61022694 -346.89714 0 1968800 -346.89714 -346.89714 -0.0023346286 0.04089752 -0.017190402 -0.030711004 -346.89714 0 1968900 -346.89714 -346.89714 -0.048451133 -0.041137923 -0.070033331 -0.034182144 -346.89714 0 1969000 -346.89714 -346.89714 -7.3949206e-05 0.0027156617 -0.0025611582 -0.00037635112 -346.89714 0 1969100 -346.89714 -346.89714 -0.003172311 -0.0096604113 -0.010642903 0.010786381 -346.89714 0 1969200 -346.89714 -346.89714 0.0013083095 -0.0090147843 7.3503607e-06 0.012932362 -346.89714 0 1969300 -346.89714 -346.89714 0.0079037122 0.0060091346 0.0054802232 0.012221779 -346.89714 0 1969400 -346.89714 -346.89714 1.5105436e-06 8.0991004e-06 6.0815984e-06 -9.649068e-06 -346.89714 0 1969500 -346.89714 -346.89714 -2.9632634e-09 -9.7024126e-09 -1.3690898e-09 2.1817122e-09 -346.89714 0 1969600 -346.89714 -346.89714 -8.8374599e-09 -8.9939851e-09 -1.0371231e-08 -7.1471631e-09 -346.89714 0 1969606 -346.89714 -346.89714 -7.0046803e-09 -5.1007052e-09 -5.5776943e-09 -1.0335642e-08 -346.89714 0 Loop time of 43.4356 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.891965217 -346.897140446 -346.897140446 Force two-norm initial, final = 1.33062 2.07767e-11 Force max component initial, final = 1.23881 1.26772e-11 Final line search alpha, max atom move = 1 1.26772e-11 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.365 | 40.365 | 40.365 | 0.0 | 92.93 Neigh | 0.62145 | 0.62145 | 0.62145 | 0.0 | 1.43 Comm | 0.65471 | 0.65471 | 0.65471 | 0.0 | 1.51 Output | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.04 Modify | 0.0037844 | 0.0037844 | 0.0037844 | 0.0 | 0.01 Other | | 1.774 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 : 1969606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969606 -346.79057 -346.79057 188.81941 -240.95333 -24.472129 831.88368 -346.79057 0 1969700 -346.79404 -346.79404 -5.6527021 -12.1127 -1.65503 -3.1903761 -346.79404 0 1969800 -346.79407 -346.79407 1.2771792 2.7816122 -1.3620204 2.4119457 -346.79407 0 1969900 -346.79407 -346.79407 0.58788272 1.797649 0.48964579 -0.52364661 -346.79407 0 1970000 -346.79407 -346.79407 -0.23518674 -0.20071348 -0.27472779 -0.23011897 -346.79407 0 1970100 -346.79407 -346.79407 -0.25202362 -0.22317333 -0.31760253 -0.215295 -346.79407 0 1970200 -346.79407 -346.79407 0.025651816 -0.036227401 -0.00062217009 0.11380502 -346.79407 0 1970300 -346.79407 -346.79407 0.016456787 0.026020779 -0.065757986 0.089107567 -346.79407 0 1970400 -346.79407 -346.79407 -0.015008915 -0.0255395 -0.013191141 -0.0062961038 -346.79407 0 1970500 -346.79407 -346.79407 -7.1126502e-05 -0.00025586131 -6.8249225e-05 0.00011073103 -346.79407 0 1970587 -346.79407 -346.79407 2.2690159e-05 -5.8780672e-05 -4.5069165e-05 0.00017192031 -346.79407 0 Loop time of 32.6588 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.790571148 -346.794066598 -346.794066598 Force two-norm initial, final = 1.09847 2.73484e-07 Force max component initial, final = 1.02073 2.10936e-07 Final line search alpha, max atom move = 1 2.10936e-07 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.857 | 29.857 | 29.857 | 0.0 | 91.42 Neigh | 0.82153 | 0.82153 | 0.82153 | 0.0 | 2.52 Comm | 0.6032 | 0.6032 | 0.6032 | 0.0 | 1.85 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.06 Modify | 0.039432 | 0.039432 | 0.039432 | 0.0 | 0.12 Other | | 1.317 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970587 -346.71299 -346.71299 146.45048 -186.7036 -13.945448 640.00049 -346.71299 0 1970600 -346.71468 -346.71468 -122.84799 -318.47162 -91.765233 41.692888 -346.71468 0 1970700 -346.71504 -346.71504 -15.141737 -14.904792 -5.1316311 -25.388787 -346.71504 0 1970800 -346.71505 -346.71505 0.28813734 1.1083473 1.8318231 -2.0757583 -346.71505 0 1970900 -346.71505 -346.71505 -1.3609961 -1.0823848 -1.7689261 -1.2316773 -346.71505 0 1971000 -346.71505 -346.71505 -0.0020683339 -0.0047196705 0.023143016 -0.024628347 -346.71505 0 1971100 -346.71505 -346.71505 -0.023736888 -0.034822196 -0.017942837 -0.018445632 -346.71505 0 1971200 -346.71505 -346.71505 -0.027519796 -0.027109645 -0.033218516 -0.022231228 -346.71505 0 1971300 -346.71505 -346.71505 -0.00018655662 -0.00041378435 -0.00042987038 0.00028398488 -346.71505 0 1971302 -346.71505 -346.71505 -0.00010319175 0.00046150229 0.0017095492 -0.0024806268 -346.71505 0 Loop time of 23.9362 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.712985455 -346.715054822 -346.715054822 Force two-norm initial, final = 0.845307 7.67225e-06 Force max component initial, final = 0.785481 3.04439e-06 Final line search alpha, max atom move = 1 3.04439e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.887 | 21.887 | 21.887 | 0.0 | 91.44 Neigh | 0.60321 | 0.60321 | 0.60321 | 0.0 | 2.52 Comm | 0.41577 | 0.41577 | 0.41577 | 0.0 | 1.74 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.08 Other | | 1.011 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1971302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971302 -346.65994 -346.65994 99.744169 -130.29982 -8.8731101 438.40543 -346.65994 0 1971400 -346.66092 -346.66092 -0.69420291 -0.24778726 0.054046814 -1.8888683 -346.66092 0 1971500 -346.66092 -346.66092 0.82424492 0.41775119 0.517337 1.5376466 -346.66092 0 1971600 -346.66092 -346.66092 -0.17586023 -1.4346007 -1.4133701 2.3203901 -346.66092 0 1971700 -346.66092 -346.66092 0.039944327 0.13400884 0.13079411 -0.14496997 -346.66092 0 1971800 -346.66092 -346.66092 0.0047362572 0.014936456 0.050507739 -0.051235423 -346.66092 0 1971900 -346.66092 -346.66092 0.0018824991 0.0057483883 0.005311193 -0.0054120839 -346.66092 0 1972000 -346.66092 -346.66092 0.0022874955 0.002686284 0.0013833798 0.0027928227 -346.66092 0 1972087 -346.66092 -346.66092 -6.5691528e-08 5.4948738e-07 -6.2678751e-07 -1.1977445e-07 -346.66092 0 Loop time of 25.9772 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.659942639 -346.660924628 -346.660924628 Force two-norm initial, final = 0.579947 6.87212e-09 Force max component initial, final = 0.538167 2.03265e-09 Final line search alpha, max atom move = 1 2.03265e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.949 | 23.949 | 23.949 | 0.0 | 92.19 Neigh | 0.59786 | 0.59786 | 0.59786 | 0.0 | 2.30 Comm | 0.43615 | 0.43615 | 0.43615 | 0.0 | 1.68 Output | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.00 Modify | 0.0022612 | 0.0022612 | 0.0022612 | 0.0 | 0.01 Other | | 0.992 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1972087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972087 -346.63178 -346.63178 52.962362 -69.830983 -5.1794604 233.89753 -346.63178 0 1972100 -346.63202 -346.63202 -54.262537 -54.018295 -39.730782 -69.038533 -346.63202 0 1972200 -346.63207 -346.63207 -0.58241859 2.6374944 -1.3906895 -2.9940606 -346.63207 0 1972300 -346.63207 -346.63207 0.69962868 0.25885788 1.391206 0.44882215 -346.63207 0 1972400 -346.63207 -346.63207 0.46282483 0.83638583 0.77281175 -0.22072309 -346.63207 0 1972500 -346.63207 -346.63207 -0.074075603 0.3357229 0.41077684 -0.96872655 -346.63207 0 1972600 -346.63207 -346.63207 -0.0018054307 -0.0022336409 0.00019454239 -0.0033771937 -346.63207 0 1972700 -346.63207 -346.63207 -0.0017428161 -0.0026007867 0.00050312643 -0.003130788 -346.63207 0 1972786 -346.63207 -346.63207 7.5692176e-06 2.3828417e-06 -8.31583e-07 2.1156394e-05 -346.63207 0 Loop time of 22.9351 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.631776337 -346.632068132 -346.632068132 Force two-norm initial, final = 0.309862 3.31296e-08 Force max component initial, final = 0.287162 2.59739e-08 Final line search alpha, max atom move = 1 2.59739e-08 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.29 | 21.29 | 21.29 | 0.0 | 92.83 Neigh | 0.31995 | 0.31995 | 0.31995 | 0.0 | 1.40 Comm | 0.27936 | 0.27936 | 0.27936 | 0.0 | 1.22 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.01 Other | | 1.043 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1972786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972786 -346.62865 -346.62865 3.3809572 -11.580322 -2.5831378 24.306332 -346.62865 0 1972800 -346.62867 -346.62867 -0.69738152 1.6704541 -1.6259066 -2.136692 -346.62867 0 1972900 -346.62867 -346.62867 0.22564019 2.8862322 -0.28828819 -1.9210235 -346.62867 0 1973000 -346.62867 -346.62867 -0.062525502 0.72321178 -0.054959286 -0.855829 -346.62867 0 1973100 -346.62867 -346.62867 0.059711214 0.045325547 0.31761483 -0.18380674 -346.62867 0 1973116 -346.62867 -346.62867 -0.038685011 -0.040424535 -0.122411 0.046780505 -346.62867 0 Loop time of 10.7695 on 1 procs for 330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.628650905 -346.628671242 -346.628671242 Force two-norm initial, final = 0.0391755 0.000188815 Force max component initial, final = 0.0298437 0.000150299 Final line search alpha, max atom move = 1 0.000150299 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 94.42 Neigh | 0.050098 | 0.050098 | 0.050098 | 0.0 | 0.47 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 1.48 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.01 Other | | 0.3903 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 1973116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973116 -346.6506 -346.6506 -38.330572 54.677967 4.4190122 -174.0887 -346.6506 0 1973200 -346.65077 -346.65077 -7.1753744 -15.221696 -7.3766053 1.072178 -346.65077 0 1973300 -346.65078 -346.65078 1.5080023 0.62555098 0.63194794 3.2665078 -346.65078 0 1973400 -346.65078 -346.65078 1.1209443 0.72998179 0.79749374 1.8353575 -346.65078 0 1973500 -346.65078 -346.65078 0.58350509 -0.23698369 2.3445471 -0.35704815 -346.65078 0 1973600 -346.65078 -346.65078 0.054774249 -0.0075254743 0.095395561 0.076452659 -346.65078 0 1973631 -346.65078 -346.65078 -0.041303879 -0.0048247622 -0.062669724 -0.05641715 -346.65078 0 Loop time of 17.3665 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.65060381 -346.650777118 -346.650777118 Force two-norm initial, final = 0.232009 0.000117109 Force max component initial, final = 0.21375 7.6944e-05 Final line search alpha, max atom move = 1 7.6944e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.765 | 15.765 | 15.765 | 0.0 | 90.78 Neigh | 0.5698 | 0.5698 | 0.5698 | 0.0 | 3.28 Comm | 0.30828 | 0.30828 | 0.30828 | 0.0 | 1.78 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014887 | 0.0014887 | 0.0014887 | 0.0 | 0.01 Other | | 0.722 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1973631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973631 -346.69746 -346.69746 -84.120606 112.03726 9.0387143 -373.43779 -346.69746 0 1973700 -346.69818 -346.69818 -4.718576 -7.6830575 10.242253 -16.714924 -346.69818 0 1973800 -346.6982 -346.6982 -0.10933445 -0.12131637 -0.059467007 -0.14721997 -346.6982 0 1973900 -346.6982 -346.6982 0.22331213 0.02982431 0.26031166 0.37980042 -346.6982 0 1974000 -346.6982 -346.6982 -0.060625441 -0.065242626 -0.04584064 -0.070793058 -346.6982 0 1974046 -346.6982 -346.6982 0.044833195 0.059669372 0.043149059 0.031681153 -346.6982 0 Loop time of 14.1168 on 1 procs for 415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.697460612 -346.69820275 -346.69820275 Force two-norm initial, final = 0.494387 0.000112771 Force max component initial, final = 0.45849 7.3247e-05 Final line search alpha, max atom move = 1 7.3247e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.717 | 12.717 | 12.717 | 0.0 | 90.08 Neigh | 0.57414 | 0.57414 | 0.57414 | 0.0 | 4.07 Comm | 0.21787 | 0.21787 | 0.21787 | 0.0 | 1.54 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.6069 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974046 -346.76892 -346.76892 -127.93909 165.78996 12.081786 -561.68903 -346.76892 0 1974100 -346.7705 -346.7705 27.103661 18.798052 0.37619632 62.136734 -346.7705 0 1974200 -346.7706 -346.7706 -0.3331924 0.30443814 3.4948441 -4.7988595 -346.7706 0 1974300 -346.7706 -346.7706 1.5870501 2.4303249 1.6545145 0.6763108 -346.7706 0 1974400 -346.7706 -346.7706 -0.21655528 -0.33812441 -0.50519743 0.19365599 -346.7706 0 1974500 -346.7706 -346.7706 -0.09343653 -0.1992659 0.21817955 -0.29922324 -346.7706 0 1974600 -346.7706 -346.7706 -0.031478687 -0.16018046 0.06684793 -0.0011035314 -346.7706 0 1974700 -346.7706 -346.7706 0.011183694 0.0030389318 0.016551694 0.013960457 -346.7706 0 1974800 -346.7706 -346.7706 -3.1728217e-07 7.5470181e-06 -4.8785936e-06 -3.6202709e-06 -346.7706 0 1974900 -346.7706 -346.7706 -1.1632918e-08 1.213796e-09 -3.85053e-08 2.392749e-09 -346.7706 0 1974945 -346.7706 -346.7706 8.1138456e-09 5.8338525e-09 7.6558845e-09 1.08518e-08 -346.7706 0 Loop time of 30.2608 on 1 procs for 899 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.768916595 -346.770604499 -346.770604499 Force two-norm initial, final = 0.742512 2.43227e-11 Force max component initial, final = 0.689534 1.33222e-11 Final line search alpha, max atom move = 1 1.33222e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.538 | 27.538 | 27.538 | 0.0 | 91.00 Neigh | 0.98307 | 0.98307 | 0.98307 | 0.0 | 3.25 Comm | 0.62285 | 0.62285 | 0.62285 | 0.0 | 2.06 Output | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.00 Modify | 0.0025253 | 0.0025253 | 0.0025253 | 0.0 | 0.01 Other | | 1.114 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 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 = 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 : 1974945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974945 -346.86434 -346.86434 -169.00219 213.24072 20.05978 -740.30707 -346.86434 0 1975000 -346.86717 -346.86717 -13.912817 -31.142885 6.1291578 -16.724724 -346.86717 0 1975100 -346.8673 -346.8673 3.5730824 4.1441818 5.1983271 1.3767382 -346.8673 0 1975200 -346.86731 -346.86731 -2.1481543 -2.747141 2.2205627 -5.9178845 -346.86731 0 1975300 -346.86731 -346.86731 -0.066410556 0.21540703 0.1213037 -0.5359424 -346.86731 0 1975400 -346.86731 -346.86731 0.29686699 -1.2436233 -0.051695826 2.1859202 -346.86731 0 1975500 -346.86731 -346.86731 -0.21379064 -0.14233792 -0.32602688 -0.17300713 -346.86731 0 1975600 -346.86731 -346.86731 -0.0098564787 -0.0085311951 -0.0086738062 -0.012364435 -346.86731 0 1975602 -346.86731 -346.86731 0.025759481 -0.037586606 0.018970587 0.09589446 -346.86731 0 Loop time of 22.945 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.864343524 -346.867307171 -346.867307171 Force two-norm initial, final = 0.976873 0.000129098 Force max component initial, final = 0.908643 0.000117705 Final line search alpha, max atom move = 1 0.000117705 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.182 | 20.182 | 20.182 | 0.0 | 87.96 Neigh | 1.4193 | 1.4193 | 1.4193 | 0.0 | 6.19 Comm | 0.45259 | 0.45259 | 0.45259 | 0.0 | 1.97 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.09 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.01 Other | | 0.8684 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51912 ave 51912 max 51912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51912 Ave neighs/atom = 447.517 Neighbor list builds = 156 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 : 1975602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975602 -346.98267 -346.98267 -205.47991 253.83409 31.000878 -901.27471 -346.98267 0 1975700 -346.9871 -346.9871 -2.1724125 7.7271896 5.9829486 -20.227376 -346.9871 0 1975800 -346.98714 -346.98714 2.1317554 3.431244 6.7042443 -3.7402222 -346.98714 0 1975900 -346.98715 -346.98715 2.0707226 0.48473616 1.3078317 4.4195999 -346.98715 0 1976000 -346.98715 -346.98715 0.064386336 0.35544965 -0.91309523 0.75080459 -346.98715 0 1976100 -346.98715 -346.98715 1.1405496 0.88991879 0.84823231 1.6834977 -346.98715 0 1976200 -346.98715 -346.98715 0.39433901 0.4579539 0.13461704 0.59044607 -346.98715 0 1976300 -346.98715 -346.98715 -0.06837418 -0.012457216 0.12147195 -0.31413727 -346.98715 0 1976400 -346.98715 -346.98715 -0.0048534139 0.0020779555 -0.014267558 -0.0023706394 -346.98715 0 1976500 -346.98715 -346.98715 2.5051407e-05 -0.0088427736 0.014748143 -0.005830215 -346.98715 0 1976600 -346.98715 -346.98715 0.0074222351 0.02389372 -0.01564558 0.014018566 -346.98715 0 1976700 -346.98715 -346.98715 0.00043129157 0.00068324095 0.00042659974 0.00018403402 -346.98715 0 1976800 -346.98715 -346.98715 4.5329841e-05 5.9254259e-05 3.3524257e-05 4.3211007e-05 -346.98715 0 1976900 -346.98715 -346.98715 5.5402906e-09 -9.0453321e-09 1.9774913e-08 5.8912911e-09 -346.98715 0 1976911 -346.98715 -346.98715 -1.0132862e-08 -2.6455106e-08 3.1183757e-09 -7.0618555e-09 -346.98715 0 Loop time of 44.5582 on 1 procs for 1309 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.982668764 -346.987148466 -346.987148466 Force two-norm initial, final = 1.1878 1.15541e-10 Force max component initial, final = 1.10595 3.24492e-11 Final line search alpha, max atom move = 1 3.24492e-11 Iterations, force evaluations = 1309 2618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.851 | 39.851 | 39.851 | 0.0 | 89.44 Neigh | 1.9856 | 1.9856 | 1.9856 | 0.0 | 4.46 Comm | 0.95099 | 0.95099 | 0.95099 | 0.0 | 2.13 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.019672 | 0.019672 | 0.019672 | 0.0 | 0.04 Other | | 1.75 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 230 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 : 1976911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976911 -347.12211 -347.12211 -238.59822 281.78367 42.592806 -1040.1711 -347.12211 0 1977000 -347.12819 -347.12819 -1.51067 -3.4635187 -3.3267261 2.2582348 -347.12819 0 1977100 -347.12822 -347.12822 -0.90689677 -1.9705372 0.57817127 -1.3283244 -347.12822 0 1977200 -347.12822 -347.12822 1.083579 0.96544026 -0.71752713 3.0028238 -347.12822 0 1977300 -347.12822 -347.12822 0.33216955 -0.34571875 0.67996084 0.66226657 -347.12822 0 1977400 -347.12822 -347.12822 -0.033851118 0.13912235 0.077827418 -0.31850313 -347.12822 0 1977500 -347.12822 -347.12822 0.15320412 0.35230611 0.14789628 -0.040590016 -347.12822 0 1977600 -347.12822 -347.12822 -0.011029128 -0.021536465 -0.0087815058 -0.0027694123 -347.12822 0 1977700 -347.12822 -347.12822 -8.6555444e-07 -1.329973e-06 -9.1743043e-07 -3.4925986e-07 -347.12822 0 1977800 -347.12822 -347.12822 5.365433e-08 2.2445835e-07 -1.6767197e-07 1.0417661e-07 -347.12822 0 1977900 -347.12822 -347.12822 3.8843996e-11 2.9138581e-09 1.1387889e-09 -3.936115e-09 -347.12822 0 1977918 -347.12822 -347.12822 -2.7327253e-09 -5.054665e-09 7.6141755e-10 -3.9049284e-09 -347.12822 0 Loop time of 33.2717 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.122109552 -347.128222042 -347.128222042 Force two-norm initial, final = 1.36798 1.0606e-11 Force max component initial, final = 1.27602 6.19772e-12 Final line search alpha, max atom move = 1 6.19772e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.623 | 30.623 | 30.623 | 0.0 | 92.04 Neigh | 0.61676 | 0.61676 | 0.61676 | 0.0 | 1.85 Comm | 0.51317 | 0.51317 | 0.51317 | 0.0 | 1.54 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.064124 | 0.064124 | 0.064124 | 0.0 | 0.19 Other | | 1.454 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51985 ave 51985 max 51985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51985 Ave neighs/atom = 448.147 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977918 -347.27987 -347.27987 -265.92523 293.13905 61.173013 -1152.0878 -347.27987 0 1978000 -347.28739 -347.28739 -8.8534417 -4.9321354 20.472883 -42.101073 -347.28739 0 1978100 -347.28754 -347.28754 -13.85416 -31.481526 -6.5775057 -3.5034491 -347.28754 0 1978200 -347.28754 -347.28754 0.057263284 3.1589926 -0.10463784 -2.882565 -347.28754 0 1978300 -347.28754 -347.28754 -0.81357325 -1.2446099 -0.30220046 -0.89390939 -347.28754 0 1978400 -347.28754 -347.28754 -0.3984497 -0.38441874 -0.075805809 -0.73512454 -347.28754 0 1978500 -347.28754 -347.28754 0.24962295 0.19299345 0.27327726 0.28259815 -347.28754 0 1978600 -347.28754 -347.28754 -0.0040560983 0.045836476 0.053559038 -0.11156381 -347.28754 0 1978700 -347.28754 -347.28754 0.041417856 0.037153806 -0.023301864 0.11040163 -347.28754 0 1978787 -347.28754 -347.28754 0.00064832219 0.0032096957 -0.0015814287 0.00031669952 -347.28754 0 Loop time of 29.2921 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.279865531 -347.287543377 -347.287543377 Force two-norm initial, final = 1.51059 6.6426e-06 Force max component initial, final = 1.41285 3.93403e-06 Final line search alpha, max atom move = 1 3.93403e-06 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.334 | 26.334 | 26.334 | 0.0 | 89.90 Neigh | 1.1322 | 1.1322 | 1.1322 | 0.0 | 3.87 Comm | 0.44121 | 0.44121 | 0.44121 | 0.0 | 1.51 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.08 Other | | 1.362 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1978787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978787 -347.45173 -347.45173 -284.45228 287.00246 85.069302 -1225.4286 -347.45173 0 1978800 -347.45894 -347.45894 4.1052586 -93.216322 27.673605 77.858493 -347.45894 0 1978900 -347.46064 -347.46064 2.2135385 14.896798 -6.6012837 -1.6548984 -347.46064 0 1979000 -347.46067 -347.46067 0.31595709 -2.6127799 -0.25230383 3.812955 -347.46067 0 1979100 -347.46067 -347.46067 0.075705103 1.5319991 -0.57051188 -0.73437187 -347.46067 0 1979200 -347.46067 -347.46067 0.10662683 0.019902681 0.027439474 0.27253835 -347.46067 0 1979300 -347.46067 -347.46067 0.23208275 -0.027058102 0.32116163 0.40214472 -347.46067 0 1979400 -347.46067 -347.46067 0.0073565791 0.019089921 -0.0011617095 0.004141526 -347.46067 0 1979500 -347.46067 -347.46067 0.00010765133 0.0089627025 0.0039335567 -0.012573305 -347.46067 0 1979600 -347.46067 -347.46067 3.6846679e-08 -2.3674123e-07 -2.9344137e-07 6.4072264e-07 -347.46067 0 1979700 -347.46067 -347.46067 1.2306903e-08 -1.3609709e-09 2.903182e-08 9.2498593e-09 -347.46067 0 1979800 -347.46067 -347.46067 1.2890395e-09 1.8900824e-09 -5.5886951e-09 7.5657312e-09 -347.46067 0 1979861 -347.46067 -347.46067 -1.9594834e-09 -1.1648335e-09 1.9079962e-10 -4.9044163e-09 -347.46067 0 Loop time of 37.0244 on 1 procs for 1074 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 = -347.451731376 -347.460668828 -347.460668828 Force two-norm initial, final = 1.60185 6.55203e-12 Force max component initial, final = 1.50226 6.01324e-12 Final line search alpha, max atom move = 1 6.01324e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.961 | 33.961 | 33.961 | 0.0 | 91.72 Neigh | 0.92405 | 0.92405 | 0.92405 | 0.0 | 2.50 Comm | 0.69588 | 0.69588 | 0.69588 | 0.0 | 1.88 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0025163 | 0.0025163 | 0.0025163 | 0.0 | 0.01 Other | | 1.441 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1979861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979861 -347.63173 -347.63173 -292.08928 259.11352 117.01214 -1252.3935 -347.63173 0 1979900 -347.64085 -347.64085 96.567085 107.7725 34.967816 146.96094 -347.64085 0 1980000 -347.64134 -347.64134 -0.41875185 -3.0152082 -0.98342911 2.7423818 -347.64134 0 1980100 -347.64135 -347.64135 0.29116735 0.12551626 0.42135545 0.32663034 -347.64135 0 1980200 -347.64135 -347.64135 0.20493502 0.61012578 0.15394565 -0.14926635 -347.64135 0 1980300 -347.64135 -347.64135 0.37250129 0.31351256 0.48224484 0.32174648 -347.64135 0 1980327 -347.64135 -347.64135 -0.013203136 -0.049826538 -0.0043940528 0.014611183 -347.64135 0 Loop time of 16.8521 on 1 procs for 466 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 = -347.631730484 -347.641349653 -347.641349653 Force two-norm initial, final = 1.63202 0.000106489 Force max component initial, final = 1.53474 6.10236e-05 Final line search alpha, max atom move = 1 6.10236e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.728 | 14.728 | 14.728 | 0.0 | 87.40 Neigh | 1.0603 | 1.0603 | 1.0603 | 0.0 | 6.29 Comm | 0.29276 | 0.29276 | 0.29276 | 0.0 | 1.74 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.00 Modify | 0.017327 | 0.017327 | 0.017327 | 0.0 | 0.10 Other | | 0.7536 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 1980327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980327 -347.8119 -347.8119 -289.02408 204.31704 153.78336 -1225.1726 -347.8119 0 1980400 -347.8208 -347.8208 -25.111816 -67.785209 -85.218126 77.667887 -347.8208 0 1980500 -347.82127 -347.82127 16.648992 59.748616 19.525855 -29.327495 -347.82127 0 1980600 -347.82134 -347.82134 1.78528 -0.38465776 4.0798065 1.6606912 -347.82134 0 1980700 -347.82134 -347.82134 -0.17144665 -1.013022 1.0209518 -0.5222697 -347.82134 0 1980800 -347.82135 -347.82135 0.30051821 0.1193064 0.66783403 0.11441421 -347.82135 0 1980900 -347.82135 -347.82135 0.50541371 0.6964174 0.41195349 0.40787023 -347.82135 0 1981000 -347.82135 -347.82135 -0.083416004 -0.05006981 0.076371057 -0.27654926 -347.82135 0 1981100 -347.82135 -347.82135 0.016354126 -0.047272799 -0.031109557 0.12744473 -347.82135 0 1981200 -347.82135 -347.82135 0.043804044 0.010813908 0.0034979718 0.11710025 -347.82135 0 1981217 -347.82135 -347.82135 -0.046683367 -0.077318841 -0.083135351 0.020404092 -347.82135 0 Loop time of 32.2529 on 1 procs for 890 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 = -347.811904903 -347.821345294 -347.821345294 Force two-norm initial, final = 1.59168 0.000141703 Force max component initial, final = 1.50082 0.000101804 Final line search alpha, max atom move = 1 0.000101804 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.37 | 28.37 | 28.37 | 0.0 | 87.96 Neigh | 2.0065 | 2.0065 | 2.0065 | 0.0 | 6.22 Comm | 0.57097 | 0.57097 | 0.57097 | 0.0 | 1.77 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.07 Other | | 1.283 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 197 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 : 1981217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981217 -347.98227 -347.98227 -271.07679 123.61428 199.55486 -1136.3995 -347.98227 0 1981300 -347.99018 -347.99018 -20.67001 -26.189334 32.460176 -68.280873 -347.99018 0 1981400 -347.99054 -347.99054 -8.9975916 -11.593643 6.6702465 -22.069378 -347.99054 0 1981500 -347.99057 -347.99057 -0.67006599 -3.3747034 1.3538843 0.010621183 -347.99057 0 1981600 -347.99057 -347.99057 -0.38175406 -0.13074597 -0.28747798 -0.72703824 -347.99057 0 1981700 -347.99057 -347.99057 -0.34791071 -0.49528697 0.2605735 -0.80901866 -347.99057 0 1981800 -347.99057 -347.99057 0.18394247 0.036168998 0.40156067 0.11409775 -347.99057 0 1981900 -347.99057 -347.99057 0.11306385 0.26321393 0.22161623 -0.14563861 -347.99057 0 1982000 -347.99057 -347.99057 0.10237833 0.030463664 0.19585522 0.08081611 -347.99057 0 1982100 -347.99057 -347.99057 -0.083894514 -0.099516509 0.0044674409 -0.15663447 -347.99057 0 1982200 -347.99057 -347.99057 0.158092 0.024944941 0.035503806 0.41382725 -347.99057 0 1982300 -347.99057 -347.99057 0.14504649 0.17689445 0.20198158 0.056263451 -347.99057 0 1982400 -347.99057 -347.99057 -0.11673011 -0.024406909 -0.096354101 -0.22942932 -347.99057 0 1982500 -347.99057 -347.99057 -0.18712681 -0.13155675 -0.15180803 -0.27801564 -347.99057 0 1982600 -347.99057 -347.99057 -0.067541377 0.04204027 -0.039867253 -0.20479715 -347.99057 0 1982700 -347.99057 -347.99057 -0.039736733 -0.031932716 -0.068739651 -0.018537831 -347.99057 0 1982800 -347.99057 -347.99057 -0.04990639 -0.069598304 -0.096908948 0.016788082 -347.99057 0 1982900 -347.99057 -347.99057 -0.040925963 -0.0746508 -0.074541485 0.026414396 -347.99057 0 1983000 -347.99057 -347.99057 -0.0063828312 0.0011977916 -0.0089255895 -0.011420696 -347.99057 0 1983100 -347.99057 -347.99057 -0.00055797315 -0.0056989392 -0.00088101164 0.0049060314 -347.99057 0 1983200 -347.99057 -347.99057 -0.00038483519 0.0003565006 -0.00039685456 -0.0011141516 -347.99057 0 1983300 -347.99057 -347.99057 -5.458503e-05 -0.00029250311 2.1587587e-05 0.00010716043 -347.99057 0 1983400 -347.99057 -347.99057 9.2205811e-09 -3.9784217e-08 -5.6465126e-08 1.2391109e-07 -347.99057 0 1983500 -347.99057 -347.99057 -8.727755e-09 -2.1714441e-08 -6.589547e-09 2.1207232e-09 -347.99057 0 1983575 -347.99057 -347.99057 4.6418779e-09 1.0044815e-08 -1.8141913e-09 5.69501e-09 -347.99057 0 Loop time of 83.7842 on 1 procs for 2358 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 = -347.982266386 -347.990574115 -347.990574115 Force two-norm initial, final = 1.47633 1.53854e-11 Force max component initial, final = 1.39158 1.22945e-11 Final line search alpha, max atom move = 1 1.22945e-11 Iterations, force evaluations = 2358 4716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.495 | 76.495 | 76.495 | 0.0 | 91.30 Neigh | 2.2209 | 2.2209 | 2.2209 | 0.0 | 2.65 Comm | 1.4438 | 1.4438 | 1.4438 | 0.0 | 1.72 Output | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.02 Modify | 0.0068262 | 0.0068262 | 0.0068262 | 0.0 | 0.01 Other | | 3.599 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 254 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983575 -348.13169 -348.13169 -232.65608 21.441548 253.79592 -973.20572 -348.13169 0 1983600 -348.13722 -348.13722 -6.8370153 -48.138178 32.6113 -4.9841679 -348.13722 0 1983700 -348.13796 -348.13796 -3.2788983 -4.458906 -7.575389 2.1976001 -348.13796 0 1983800 -348.13797 -348.13797 -1.3150869 -2.1712392 -0.70584837 -1.0681731 -348.13797 0 1983900 -348.13797 -348.13797 -0.79731681 -0.30420046 -1.2386187 -0.84913131 -348.13797 0 1984000 -348.13797 -348.13797 -0.17452426 0.68899131 -0.65546197 -0.55710211 -348.13797 0 1984100 -348.13797 -348.13797 -0.15342627 -0.13623207 -0.32477329 0.00072654308 -348.13797 0 1984200 -348.13797 -348.13797 -0.06841286 -0.2381775 -0.091015853 0.12395478 -348.13797 0 1984300 -348.13797 -348.13797 -0.044331167 -0.18267976 0.17245614 -0.12276988 -348.13797 0 1984397 -348.13797 -348.13797 0.0025636394 0.0089855417 -0.013475023 0.0121804 -348.13797 0 Loop time of 29.501 on 1 procs for 822 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 = -348.131688272 -348.137973801 -348.137973801 Force two-norm initial, final = 1.2799 2.57749e-05 Force max component initial, final = 1.19137 1.64894e-05 Final line search alpha, max atom move = 1 1.64894e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.052 | 27.052 | 27.052 | 0.0 | 91.70 Neigh | 0.93553 | 0.93553 | 0.93553 | 0.0 | 3.17 Comm | 0.41204 | 0.41204 | 0.41204 | 0.0 | 1.40 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.018944 | 0.018944 | 0.018944 | 0.0 | 0.06 Other | | 1.082 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 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 : 1984397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984397 -348.2494 -348.2494 -183.39674 -100.30999 307.07654 -756.95675 -348.2494 0 1984400 -348.25024 -348.25024 -37.993789 622.66719 -785.41209 48.763532 -348.25024 0 1984500 -348.25322 -348.25322 3.2981864 28.940829 -8.6045884 -10.441681 -348.25322 0 1984600 -348.25328 -348.25328 -0.87403193 -4.1526726 -0.29896195 1.8295388 -348.25328 0 1984700 -348.25328 -348.25328 -1.2096503 -5.4571657 3.5074492 -1.6792342 -348.25328 0 1984800 -348.25328 -348.25328 0.13404602 0.067508848 0.030886317 0.3037429 -348.25328 0 1984900 -348.25328 -348.25328 -0.15949383 0.044499941 -0.25003235 -0.27294909 -348.25328 0 1985000 -348.25328 -348.25328 -0.092490547 -0.095114026 0.030622229 -0.21297984 -348.25328 0 1985100 -348.25328 -348.25328 0.047114228 0.057907823 0.061588954 0.021845906 -348.25328 0 1985200 -348.25328 -348.25328 0.030515584 0.012587143 0.063839098 0.01512051 -348.25328 0 1985252 -348.25328 -348.25328 0.022244427 0.019168954 0.026637948 0.020926378 -348.25328 0 Loop time of 30.9684 on 1 procs for 855 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 = -348.249397916 -348.253284535 -348.253284535 Force two-norm initial, final = 1.04385 4.91983e-05 Force max component initial, final = 0.926402 3.25884e-05 Final line search alpha, max atom move = 1 3.25884e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.858 | 27.858 | 27.858 | 0.0 | 89.96 Neigh | 1.3963 | 1.3963 | 1.3963 | 0.0 | 4.51 Comm | 0.44383 | 0.44383 | 0.44383 | 0.0 | 1.43 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0029602 | 0.0029602 | 0.0029602 | 0.0 | 0.01 Other | | 1.266 | | | 4.09 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: 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 = 140 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 : 1985252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985252 -348.32747 -348.32747 -122.36267 -225.39656 354.10951 -495.80095 -348.32747 0 1985300 -348.32916 -348.32916 41.975796 -17.688565 61.013185 82.602769 -348.32916 0 1985400 -348.32923 -348.32923 -9.9935548 -4.6758152 -12.739093 -12.565756 -348.32923 0 1985500 -348.32924 -348.32924 -3.3030978 -4.658664 -0.99040098 -4.2602286 -348.32924 0 1985600 -348.32924 -348.32924 0.40497478 1.7585351 0.67931224 -1.222923 -348.32924 0 1985700 -348.32924 -348.32924 0.4640436 0.63624418 0.43057156 0.32531506 -348.32924 0 1985800 -348.32924 -348.32924 0.12721989 0.091681339 0.046540895 0.24343745 -348.32924 0 1985900 -348.32924 -348.32924 -0.019012596 0.056897579 0.051099744 -0.16503511 -348.32924 0 1986000 -348.32924 -348.32924 0.014306293 0.017360838 0.010425348 0.015132692 -348.32924 0 1986100 -348.32924 -348.32924 -0.00052381286 0.007346443 -0.0032154574 -0.0057024241 -348.32924 0 1986200 -348.32924 -348.32924 -3.1082711e-05 0.00014763024 -0.00014374279 -9.7135579e-05 -348.32924 0 1986300 -348.32924 -348.32924 -4.1796316e-06 -4.3563637e-06 -2.8095472e-06 -5.3729838e-06 -348.32924 0 1986393 -348.32924 -348.32924 -8.6841694e-09 -9.9910459e-09 -1.7345019e-08 1.283557e-09 -348.32924 0 Loop time of 40.2719 on 1 procs for 1141 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 = -348.327469008 -348.329237473 -348.329237473 Force two-norm initial, final = 0.815601 4.65112e-11 Force max component initial, final = 0.606666 2.12156e-11 Final line search alpha, max atom move = 1 2.12156e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.959 | 36.959 | 36.959 | 0.0 | 91.77 Neigh | 0.96269 | 0.96269 | 0.96269 | 0.0 | 2.39 Comm | 0.64321 | 0.64321 | 0.64321 | 0.0 | 1.60 Output | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.00 Modify | 0.0033357 | 0.0033357 | 0.0033357 | 0.0 | 0.01 Other | | 1.703 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986393 -348.36299 -348.36299 -53.71287 -337.63332 395.5676 -219.07289 -348.36299 0 1986400 -348.36335 -348.36335 8.8379584 26.225282 -3.6129839 3.9015773 -348.36335 0 1986500 -348.36346 -348.36346 5.478293 2.3730801 -5.5379224 19.599721 -348.36346 0 1986600 -348.36347 -348.36347 2.9515962 2.8062763 4.5141792 1.534333 -348.36347 0 1986700 -348.36347 -348.36347 -0.35760888 -0.40113788 -1.7071506 1.0354618 -348.36347 0 1986800 -348.36347 -348.36347 -0.32131255 -0.24857238 -0.32402359 -0.39134168 -348.36347 0 1986893 -348.36347 -348.36347 0.0024286561 -0.0032595911 0.020550967 -0.010005407 -348.36347 0 Loop time of 18.1846 on 1 procs for 500 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.362987995 -348.363473688 -348.363473688 Force two-norm initial, final = 0.695748 6.38043e-05 Force max component initial, final = 0.483958 2.51345e-05 Final line search alpha, max atom move = 1 2.51345e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 85.21 Neigh | 1.6217 | 1.6217 | 1.6217 | 0.0 | 8.92 Comm | 0.40455 | 0.40455 | 0.40455 | 0.0 | 2.22 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0014796 | 0.0014796 | 0.0014796 | 0.0 | 0.01 Other | | 0.6615 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 1986893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986893 -348.35896 -348.35896 5.1747335 -431.62579 416.68498 30.465012 -348.35896 0 1986900 -348.35914 -348.35914 5.1159596 3.0459799 -9.9244293 22.226328 -348.35914 0 1987000 -348.35916 -348.35916 -5.2439929 -2.5616889 -8.9654403 -4.2048496 -348.35916 0 1987100 -348.35916 -348.35916 0.29621228 0.2096377 0.52009464 0.1589045 -348.35916 0 1987200 -348.35916 -348.35916 0.045896374 0.1827216 -0.055376167 0.01034369 -348.35916 0 1987300 -348.35916 -348.35916 0.082963204 0.087072872 0.12490523 0.036911513 -348.35916 0 1987400 -348.35916 -348.35916 -0.0019510256 -0.0036681662 0.0040781862 -0.006263097 -348.35916 0 1987500 -348.35916 -348.35916 0.00068831777 0.0015149558 0.0005957996 -4.5802114e-05 -348.35916 0 1987501 -348.35916 -348.35916 -1.8156237e-06 -6.7170402e-06 -0.00018647702 0.00018774719 -348.35916 0 Loop time of 19.8138 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.358958705 -348.359157283 -348.359157283 Force two-norm initial, final = 0.735402 5.60688e-07 Force max component initial, final = 0.528045 2.29685e-07 Final line search alpha, max atom move = 1 2.29685e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.535 | 18.535 | 18.535 | 0.0 | 93.55 Neigh | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.61 Comm | 0.27843 | 0.27843 | 0.27843 | 0.0 | 1.41 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.01 Other | | 0.8778 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987501 -348.32338 -348.32338 58.189377 -483.98929 419.44827 239.10915 -348.32338 0 1987600 -348.32395 -348.32395 -1.4867542 -6.2972852 0.64248378 1.1945386 -348.32395 0 1987700 -348.32395 -348.32395 -0.17299025 2.5157301 -0.74139209 -2.2933087 -348.32395 0 1987800 -348.32395 -348.32395 -0.27343143 -0.41479553 -0.3153618 -0.090136972 -348.32395 0 1987900 -348.32395 -348.32395 0.043580403 -0.28743258 0.17160728 0.24656651 -348.32395 0 1988000 -348.32395 -348.32395 0.0083261871 0.012895559 0.0014347346 0.010648268 -348.32395 0 1988079 -348.32395 -348.32395 -0.00016601342 -0.00094675609 -0.0013844698 0.0018331856 -348.32395 0 Loop time of 19.0897 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.323381767 -348.323951473 -348.323951473 Force two-norm initial, final = 0.841094 3.63709e-06 Force max component initial, final = 0.592109 2.24258e-06 Final line search alpha, max atom move = 1 2.24258e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.749 | 17.749 | 17.749 | 0.0 | 92.98 Neigh | 0.34924 | 0.34924 | 0.34924 | 0.0 | 1.83 Comm | 0.28972 | 0.28972 | 0.28972 | 0.0 | 1.52 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.017856 | 0.017856 | 0.017856 | 0.0 | 0.09 Other | | 0.6834 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1988079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988079 -348.36919 -348.36919 -72.479359 1.9974402 78.596076 -298.03159 -348.36919 0 1988100 -348.36973 -348.36973 -2.5181424 -4.3646899 -7.06286 3.8731228 -348.36973 0 1988200 -348.3698 -348.3698 7.803528 14.186639 8.0880657 1.1358797 -348.3698 0 1988300 -348.3698 -348.3698 0.073472681 -0.33528567 0.33099769 0.22470602 -348.3698 0 1988400 -348.3698 -348.3698 0.1730743 0.39888756 0.021449937 0.098885417 -348.3698 0 1988498 -348.3698 -348.3698 -0.016489878 0.0082409262 -0.027447897 -0.030262664 -348.3698 0 Loop time of 14.348 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.36918825 -348.369800252 -348.369800252 Force two-norm initial, final = 0.39279 8.08743e-05 Force max component initial, final = 0.36463 3.7028e-05 Final line search alpha, max atom move = 1 3.7028e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.793 | 12.793 | 12.793 | 0.0 | 89.16 Neigh | 0.73377 | 0.73377 | 0.73377 | 0.0 | 5.11 Comm | 0.19905 | 0.19905 | 0.19905 | 0.0 | 1.39 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.01 Other | | 0.621 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 1988498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988498 -348.3193 -348.3193 81.053643 -513.36287 425.55292 330.97088 -348.3193 0 1988500 -348.31954 -348.31954 33.621094 65.690105 29.098646 6.0745319 -348.31954 0 1988600 -348.32021 -348.32021 -2.8812566 -5.8407403 -6.6232483 3.8202189 -348.32021 0 1988700 -348.32021 -348.32021 -0.55614073 0.91980202 -0.35225566 -2.2359685 -348.32021 0 1988800 -348.32021 -348.32021 0.022924207 -0.016065554 0.3162805 -0.23144233 -348.32021 0 1988900 -348.32021 -348.32021 0.041317992 0.046897104 -0.0018003073 0.078857178 -348.32021 0 1989000 -348.32021 -348.32021 0.0011138344 -0.0051922878 0.013713572 -0.0051797813 -348.32021 0 1989015 -348.32021 -348.32021 0.0049271499 0.0071511349 -0.013342659 0.020972974 -348.32021 0 Loop time of 17.2471 on 1 procs for 517 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.319295401 -348.320210555 -348.320210555 Force two-norm initial, final = 0.918947 4.86282e-05 Force max component initial, final = 0.628034 2.56558e-05 Final line search alpha, max atom move = 1 2.56558e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.756 | 15.756 | 15.756 | 0.0 | 91.36 Neigh | 0.3444 | 0.3444 | 0.3444 | 0.0 | 2.00 Comm | 0.37012 | 0.37012 | 0.37012 | 0.0 | 2.15 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.13 Other | | 0.7544 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52077 ave 52077 max 52077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52077 Ave neighs/atom = 448.94 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 : 1989015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989015 -348.25761 -348.25761 101.83344 -490.44805 384.66917 411.2792 -348.25761 0 1989100 -348.25885 -348.25885 -12.217558 -7.8997254 -24.609515 -4.1434344 -348.25885 0 1989200 -348.25886 -348.25886 0.31302328 0.5608291 0.14211432 0.23612642 -348.25886 0 1989300 -348.25886 -348.25886 0.16136315 0.18516899 -0.14105092 0.43997138 -348.25886 0 1989400 -348.25886 -348.25886 0.04722618 0.027957045 0.12916827 -0.015446775 -348.25886 0 1989488 -348.25886 -348.25886 0.0057911077 -0.0089764686 0.012076695 0.014273097 -348.25886 0 Loop time of 15.8507 on 1 procs for 473 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.25761478 -348.258864688 -348.258864688 Force two-norm initial, final = 0.926099 2.79396e-05 Force max component initial, final = 0.600048 1.74611e-05 Final line search alpha, max atom move = 1 1.74611e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.559 | 14.559 | 14.559 | 0.0 | 91.85 Neigh | 0.37163 | 0.37163 | 0.37163 | 0.0 | 2.34 Comm | 0.24137 | 0.24137 | 0.24137 | 0.0 | 1.52 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.6776 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989488 -348.19411 -348.19411 109.27297 -437.63643 332.90142 432.55394 -348.19411 0 1989500 -348.19515 -348.19515 -19.880829 -69.117077 64.454082 -54.979493 -348.19515 0 1989600 -348.19539 -348.19539 -4.6740452 2.6912503 -3.872646 -12.84074 -348.19539 0 1989700 -348.19539 -348.19539 0.055979965 0.41562996 -0.30590092 0.05821085 -348.19539 0 1989800 -348.19539 -348.19539 0.061772478 0.098616824 0.02424863 0.06245198 -348.19539 0 1989801 -348.19539 -348.19539 -0.058937581 0.024917133 -0.17225007 -0.029479806 -348.19539 0 Loop time of 10.8843 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.194107018 -348.195394957 -348.195394957 Force two-norm initial, final = 0.870264 0.000227805 Force max component initial, final = 0.535489 0.000210744 Final line search alpha, max atom move = 1 0.000210744 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4964 | 9.4964 | 9.4964 | 0.0 | 87.25 Neigh | 0.67629 | 0.67629 | 0.67629 | 0.0 | 6.21 Comm | 0.25408 | 0.25408 | 0.25408 | 0.0 | 2.33 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.4566 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 1989801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989801 -348.1367 -348.1367 98.296341 -362.93818 265.71161 392.11559 -348.1367 0 1989900 -348.13773 -348.13773 2.2063939 -0.55407888 -0.41533592 7.5885964 -348.13773 0 1990000 -348.13773 -348.13773 -1.0747399 -0.27539015 -2.3755708 -0.57325872 -348.13773 0 1990100 -348.13773 -348.13773 0.047065459 0.081866465 0.099863866 -0.040533955 -348.13773 0 1990200 -348.13773 -348.13773 -0.031073972 -0.00092226411 0.35421256 -0.44651221 -348.13773 0 1990300 -348.13773 -348.13773 0.0013770788 -0.036685523 0.012017014 0.028799745 -348.13773 0 1990400 -348.13773 -348.13773 -0.021663571 -0.010731747 -0.019659354 -0.03459961 -348.13773 0 1990500 -348.13773 -348.13773 0.014331499 0.0087842374 0.019357908 0.014852353 -348.13773 0 1990584 -348.13773 -348.13773 4.3111345e-07 4.1632087e-07 4.5761459e-07 4.1940489e-07 -348.13773 0 Loop time of 25.849 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.136696778 -348.137732098 -348.137732098 Force two-norm initial, final = 0.743959 7.12108e-09 Force max component initial, final = 0.479842 1.74074e-09 Final line search alpha, max atom move = 1 1.74074e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.834 | 23.834 | 23.834 | 0.0 | 92.21 Neigh | 0.47877 | 0.47877 | 0.47877 | 0.0 | 1.85 Comm | 0.36556 | 0.36556 | 0.36556 | 0.0 | 1.41 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.001992 | 0.001992 | 0.001992 | 0.0 | 0.01 Other | | 1.168 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 1990584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990584 -348.09118 -348.09118 77.809624 -272.98917 195.75047 310.66757 -348.09118 0 1990600 -348.09173 -348.09173 -13.105107 -26.79306 -6.2174311 -6.3048306 -348.09173 0 1990700 -348.09183 -348.09183 -4.5605284 0.081516787 -6.2731534 -7.4899486 -348.09183 0 1990800 -348.09183 -348.09183 0.041888209 0.09096914 0.26466588 -0.2299704 -348.09183 0 1990900 -348.09183 -348.09183 -0.023521425 -0.024433959 0.070509085 -0.1166394 -348.09183 0 1991000 -348.09183 -348.09183 -0.043815454 -0.04948303 0.088283403 -0.17024674 -348.09183 0 1991100 -348.09183 -348.09183 -0.051038948 0.041925182 -0.034028493 -0.16101353 -348.09183 0 1991161 -348.09183 -348.09183 -0.048406868 -0.064118115 -0.044271593 -0.036830897 -348.09183 0 Loop time of 19.2735 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.091180712 -348.091832831 -348.091832831 Force two-norm initial, final = 0.571317 0.000114719 Force max component initial, final = 0.38021 7.84906e-05 Final line search alpha, max atom move = 1 7.84906e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.705 | 17.705 | 17.705 | 0.0 | 91.86 Neigh | 0.39027 | 0.39027 | 0.39027 | 0.0 | 2.02 Comm | 0.35521 | 0.35521 | 0.35521 | 0.0 | 1.84 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.8216 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 1991161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991161 -348.06149 -348.06149 50.85536 -172.72379 121.8014 203.48847 -348.06149 0 1991200 -348.06176 -348.06176 -17.63196 -15.810656 -44.588644 7.50342 -348.06176 0 1991300 -348.06177 -348.06177 -0.18833488 0.036068224 -0.56044984 -0.04062302 -348.06177 0 1991400 -348.06177 -348.06177 0.16729573 -0.11126226 -0.34850979 0.96165925 -348.06177 0 1991500 -348.06178 -348.06178 -0.054571881 -0.21886557 0.17803171 -0.12288179 -348.06178 0 1991600 -348.06178 -348.06178 0.052141205 0.062173998 0.040735712 0.053513905 -348.06178 0 1991700 -348.06178 -348.06178 -0.00080691465 0.012635577 0.0033135165 -0.018369837 -348.06178 0 1991800 -348.06178 -348.06178 0.0013795732 0.0023359816 0.0021235553 -0.00032081738 -348.06178 0 1991900 -348.06178 -348.06178 -0.00095431897 -0.0022418319 -0.0020734621 0.0014523371 -348.06178 0 1992000 -348.06178 -348.06178 7.8242536e-10 -7.8175588e-09 -1.354209e-08 2.3706925e-08 -348.06178 0 1992100 -348.06178 -348.06178 -2.0334953e-09 -1.5253166e-09 -1.9439154e-09 -2.6312539e-09 -348.06178 0 1992166 -348.06178 -348.06178 1.3845641e-09 -2.3575326e-09 -2.9620717e-09 9.4732966e-09 -348.06178 0 Loop time of 33.1961 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 = -348.061493376 -348.061775027 -348.061775027 Force two-norm initial, final = 0.366768 1.29377e-11 Force max component initial, final = 0.249056 1.15942e-11 Final line search alpha, max atom move = 1 1.15942e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 93.12 Neigh | 0.40025 | 0.40025 | 0.40025 | 0.0 | 1.21 Comm | 0.44929 | 0.44929 | 0.44929 | 0.0 | 1.35 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.019152 | 0.019152 | 0.019152 | 0.0 | 0.06 Other | | 1.416 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52109 ave 52109 max 52109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52109 Ave neighs/atom = 449.216 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 : 1992166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992166 -348.04991 -348.04991 20.407881 -66.22104 46.985311 80.459373 -348.04991 0 1992200 -348.04996 -348.04996 2.5341146 3.1310155 -1.7371788 6.208507 -348.04996 0 1992300 -348.04997 -348.04997 -0.52724484 -0.43097399 -0.62607571 -0.52468483 -348.04997 0 1992400 -348.04997 -348.04997 0.57809671 -0.23278626 -0.38624448 2.3533209 -348.04997 0 1992500 -348.04997 -348.04997 -0.54585447 -0.5819833 -0.591825 -0.46375513 -348.04997 0 1992600 -348.04997 -348.04997 0.070911951 -0.2523979 0.42470818 0.04042557 -348.04997 0 1992700 -348.04997 -348.04997 -0.011475301 0.0031236274 -0.033236187 -0.0043133422 -348.04997 0 1992800 -348.04997 -348.04997 -0.021185966 -0.023906415 -0.032994582 -0.0066568999 -348.04997 0 1992900 -348.04997 -348.04997 -0.0043489066 0.00047420117 -0.019599274 0.0060783529 -348.04997 0 1993000 -348.04997 -348.04997 -0.00064606908 0.00095578555 -0.0013496637 -0.0015443291 -348.04997 0 1993100 -348.04997 -348.04997 -9.0896703e-06 0.00031214111 -0.00022093428 -0.00011847583 -348.04997 0 1993200 -348.04997 -348.04997 7.5946643e-06 4.3304817e-05 7.4374136e-06 -2.7958238e-05 -348.04997 0 1993300 -348.04997 -348.04997 -2.0768488e-09 -2.6865075e-09 1.539081e-09 -5.0831201e-09 -348.04997 0 1993393 -348.04997 -348.04997 2.0958119e-09 -4.7042672e-09 -4.4130743e-09 1.5404777e-08 -348.04997 0 Loop time of 40.2145 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.04991491 -348.049965831 -348.049965831 Force two-norm initial, final = 0.143473 2.18383e-11 Force max component initial, final = 0.0984821 1.88551e-11 Final line search alpha, max atom move = 1 1.88551e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.431 | 37.431 | 37.431 | 0.0 | 93.08 Neigh | 0.32498 | 0.32498 | 0.32498 | 0.0 | 0.81 Comm | 0.56014 | 0.56014 | 0.56014 | 0.0 | 1.39 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.00 Modify | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.01 Other | | 1.894 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 1993393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993393 -348.05734 -348.05734 -12.153044 41.097316 -28.298891 -49.257558 -348.05734 0 1993400 -348.05735 -348.05735 3.1740518 2.378892 9.6015807 -2.4583174 -348.05735 0 1993500 -348.05736 -348.05736 0.067560989 0.3040867 -0.659448 0.55804427 -348.05736 0 1993600 -348.05736 -348.05736 0.50868428 -0.84446543 0.71395629 1.656562 -348.05736 0 1993700 -348.05736 -348.05736 -0.13092688 -0.15543469 -0.1031346 -0.13421134 -348.05736 0 1993800 -348.05736 -348.05736 0.0076112385 0.0042519956 0.036225077 -0.017643357 -348.05736 0 1993900 -348.05736 -348.05736 -0.001757958 0.00025495766 -0.00070002313 -0.0048288086 -348.05736 0 1993941 -348.05736 -348.05736 -0.0021216605 -0.002241654 -0.0033697287 -0.00075359881 -348.05736 0 Loop time of 18.128 on 1 procs for 548 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.057339042 -348.057363204 -348.057363204 Force two-norm initial, final = 0.088562 5.16915e-06 Force max component initial, final = 0.0602925 4.12464e-06 Final line search alpha, max atom move = 1 4.12464e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.719 | 16.719 | 16.719 | 0.0 | 92.23 Neigh | 0.20761 | 0.20761 | 0.20761 | 0.0 | 1.15 Comm | 0.321 | 0.321 | 0.321 | 0.0 | 1.77 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.21 Other | | 0.8413 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52173 ave 52173 max 52173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52173 Ave neighs/atom = 449.767 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 : 1993941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993941 -348.08319 -348.08319 -42.832947 145.9898 -101.90008 -172.58857 -348.08319 0 1994000 -348.08339 -348.08339 -5.2354232 -10.95319 -0.57658261 -4.1764976 -348.08339 0 1994100 -348.0834 -348.0834 2.8086817 2.4656996 0.64053764 5.3198078 -348.0834 0 1994200 -348.0834 -348.0834 2.2887545 1.9076081 2.3915576 2.5670978 -348.0834 0 1994300 -348.0834 -348.0834 0.17698426 0.89339419 -0.8394806 0.47703919 -348.0834 0 1994400 -348.0834 -348.0834 -0.069079817 -0.26812557 -0.17788272 0.23876884 -348.0834 0 1994500 -348.0834 -348.0834 -0.0052330895 -0.019016804 -0.048849531 0.052167066 -348.0834 0 1994600 -348.0834 -348.0834 -0.00026173768 -0.0034093949 0.0022492337 0.00037494817 -348.0834 0 1994700 -348.0834 -348.0834 -6.0816139e-06 0.00042333373 -0.0002940137 -0.00014756487 -348.0834 0 1994800 -348.0834 -348.0834 -1.1805162e-07 -4.5808083e-08 -1.8359368e-07 -1.247531e-07 -348.0834 0 1994840 -348.0834 -348.0834 -2.5644198e-09 -3.3949139e-09 -1.6994518e-10 -4.1284004e-09 -348.0834 0 Loop time of 29.8113 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.083190445 -348.083398175 -348.083398175 Force two-norm initial, final = 0.310037 8.70974e-12 Force max component initial, final = 0.21125 5.05336e-12 Final line search alpha, max atom move = 1 5.05336e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.782 | 27.782 | 27.782 | 0.0 | 93.19 Neigh | 0.39662 | 0.39662 | 0.39662 | 0.0 | 1.33 Comm | 0.3764 | 0.3764 | 0.3764 | 0.0 | 1.26 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.002363 | 0.002363 | 0.002363 | 0.0 | 0.01 Other | | 1.254 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994840 -348.12549 -348.12549 -70.905573 243.60094 -174.78288 -281.53478 -348.12549 0 1994900 -348.12602 -348.12602 3.4831645 2.4747891 9.01354 -1.0388354 -348.12602 0 1995000 -348.12603 -348.12603 0.81696525 2.0824381 0.43443073 -0.065973112 -348.12603 0 1995100 -348.12603 -348.12603 -0.75386836 -0.016845672 -2.3023209 0.057561492 -348.12603 0 1995200 -348.12603 -348.12603 -0.48997969 -0.78184132 -0.3350485 -0.35304925 -348.12603 0 1995300 -348.12603 -348.12603 0.11255054 0.26107674 -0.041018714 0.1175936 -348.12603 0 1995400 -348.12603 -348.12603 0.064491567 0.10500154 0.12852659 -0.040053429 -348.12603 0 1995500 -348.12603 -348.12603 0.051572304 0.083996539 0.070138016 0.00058235547 -348.12603 0 1995600 -348.12603 -348.12603 -0.011708785 -0.016063297 -0.012828658 -0.0062344012 -348.12603 0 1995700 -348.12603 -348.12603 5.2693008e-07 3.6962896e-05 1.2106262e-05 -4.7488367e-05 -348.12603 0 1995800 -348.12603 -348.12603 2.9184702e-08 6.0419767e-08 2.903407e-08 -1.8997317e-09 -348.12603 0 1995857 -348.12603 -348.12603 -6.2878974e-09 -1.2517694e-08 5.9367818e-09 -1.228278e-08 -348.12603 0 Loop time of 33.6056 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.125485688 -348.126033353 -348.126033353 Force two-norm initial, final = 0.513629 2.54551e-11 Force max component initial, final = 0.344585 1.53175e-11 Final line search alpha, max atom move = 1 1.53175e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.142 | 31.142 | 31.142 | 0.0 | 92.67 Neigh | 0.46889 | 0.46889 | 0.46889 | 0.0 | 1.40 Comm | 0.50058 | 0.50058 | 0.50058 | 0.0 | 1.49 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.02294 | 0.02294 | 0.02294 | 0.0 | 0.07 Other | | 1.47 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52243 ave 52243 max 52243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52243 Ave neighs/atom = 450.371 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 : 1995857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995857 -348.18068 -348.18068 -92.233527 333.24452 -243.0193 -366.9258 -348.18068 0 1995900 -348.18157 -348.18157 -11.666993 32.531024 -30.01503 -37.516974 -348.18157 0 1996000 -348.18161 -348.18161 0.31663807 -0.88090874 1.8114024 0.019420582 -348.18161 0 1996100 -348.18161 -348.18161 -0.21229645 -0.88033045 1.071152 -0.82771086 -348.18161 0 1996200 -348.18161 -348.18161 -0.33473237 0.088905202 -0.27529792 -0.81780438 -348.18161 0 1996300 -348.18161 -348.18161 0.021740637 0.050922154 0.033801038 -0.019501282 -348.18161 0 1996400 -348.18161 -348.18161 -0.010430822 -0.041451414 -0.03128763 0.041446577 -348.18161 0 1996500 -348.18161 -348.18161 -0.0045025509 0.003653007 -0.0088937958 -0.0082668638 -348.18161 0 1996600 -348.18161 -348.18161 1.6075552e-06 -7.1003161e-05 -4.4454341e-05 0.00012028017 -348.18161 0 1996692 -348.18161 -348.18161 -1.4461154e-08 8.8018876e-08 -1.3765584e-07 6.2534991e-09 -348.18161 0 Loop time of 27.9172 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.180681701 -348.181613161 -348.181613161 Force two-norm initial, final = 0.68843 2.22873e-10 Force max component initial, final = 0.449071 1.68481e-10 Final line search alpha, max atom move = 1 1.68481e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.574 | 25.574 | 25.574 | 0.0 | 91.61 Neigh | 0.87613 | 0.87613 | 0.87613 | 0.0 | 3.14 Comm | 0.35825 | 0.35825 | 0.35825 | 0.0 | 1.28 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.01 Other | | 1.107 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 1996692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996692 -348.2434 -348.2434 -103.1338 408.42252 -304.91868 -412.90524 -348.2434 0 1996700 -348.24423 -348.24423 -6.5037127 -23.631983 -20.533141 24.653986 -348.24423 0 1996800 -348.24461 -348.24461 0.27544517 5.211599 -15.631277 11.246014 -348.24461 0 1996900 -348.24461 -348.24461 0.1423903 0.053870348 -0.13088797 0.5041885 -348.24461 0 1997000 -348.24461 -348.24461 -1.0519074 -0.93154905 -0.85808821 -1.3660849 -348.24461 0 1997100 -348.24461 -348.24461 0.0074912063 -0.0050146598 0.010899079 0.016589199 -348.24461 0 1997200 -348.24461 -348.24461 0.0016508019 0.023088238 0.00028530786 -0.01842114 -348.24461 0 1997300 -348.24461 -348.24461 6.538133e-05 -0.00056152396 0.00046567981 0.00029198814 -348.24461 0 1997400 -348.24461 -348.24461 0.0002272663 0.0021215878 0.0016203965 -0.0030601854 -348.24461 0 1997417 -348.24461 -348.24461 -6.3316616e-05 -6.2203603e-05 -6.4832956e-05 -6.291329e-05 -348.24461 0 Loop time of 24.2804 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.243399712 -348.244614643 -348.244614643 Force two-norm initial, final = 0.816479 2.14148e-07 Force max component initial, final = 0.505295 7.93461e-08 Final line search alpha, max atom move = 1 7.93461e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.169 | 22.169 | 22.169 | 0.0 | 91.31 Neigh | 0.68207 | 0.68207 | 0.68207 | 0.0 | 2.81 Comm | 0.5011 | 0.5011 | 0.5011 | 0.0 | 2.06 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0016263 | 0.0016263 | 0.0016263 | 0.0 | 0.01 Other | | 0.926 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52241 ave 52241 max 52241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52241 Ave neighs/atom = 450.353 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 : 1997417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997417 -348.30632 -348.30632 -101.84715 463.73702 -359.90705 -409.37142 -348.30632 0 1997500 -348.30757 -348.30757 2.1792129 2.2304633 -0.59087423 4.8980497 -348.30757 0 1997600 -348.30758 -348.30758 0.12253637 1.5397066 -0.97814224 -0.19395527 -348.30758 0 1997700 -348.30758 -348.30758 0.017114243 0.010093217 -0.025043237 0.066292749 -348.30758 0 1997723 -348.30758 -348.30758 -0.031977919 -0.083742212 0.041675488 -0.053867032 -348.30758 0 Loop time of 10.572 on 1 procs for 306 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.306322696 -348.307578351 -348.307578351 Force two-norm initial, final = 0.888282 0.000142822 Force max component initial, final = 0.567439 0.000102425 Final line search alpha, max atom move = 1 0.000102425 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2978 | 9.2978 | 9.2978 | 0.0 | 87.95 Neigh | 0.5584 | 0.5584 | 0.5584 | 0.0 | 5.28 Comm | 0.29324 | 0.29324 | 0.29324 | 0.0 | 2.77 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.00 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.01 Other | | 0.4216 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 1997723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997723 -348.36019 -348.36019 -85.648187 493.90365 -403.30242 -347.54579 -348.36019 0 1997800 -348.36117 -348.36117 1.6950396 1.6186636 1.4421505 2.0243048 -348.36117 0 1997900 -348.36118 -348.36118 0.11967381 0.66035106 -0.26105459 -0.040275047 -348.36118 0 1998000 -348.36118 -348.36118 -0.58333854 -1.1261891 0.45557423 -1.0794007 -348.36118 0 1998100 -348.36118 -348.36118 -0.057304974 0.19401097 -0.12103786 -0.24488803 -348.36118 0 1998200 -348.36118 -348.36118 0.00011333685 -0.011850083 0.056603721 -0.044413627 -348.36118 0 1998300 -348.36118 -348.36118 0.00053558392 0.00044551034 0.0019992371 -0.00083799566 -348.36118 0 1998400 -348.36118 -348.36118 -0.0011991535 -0.0018127844 -0.00089432871 -0.00089034756 -348.36118 0 1998500 -348.36118 -348.36118 1.3065769e-08 2.389864e-07 1.5800183e-07 -3.5779092e-07 -348.36118 0 1998530 -348.36118 -348.36118 1.74144e-08 1.2766201e-08 1.1990165e-08 2.7486835e-08 -348.36118 0 Loop time of 26.7309 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.360188014 -348.361183674 -348.361183674 Force two-norm initial, final = 0.897612 6.22344e-11 Force max component initial, final = 0.604289 3.36328e-11 Final line search alpha, max atom move = 1 3.36328e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.292 | 24.292 | 24.292 | 0.0 | 90.88 Neigh | 0.5632 | 0.5632 | 0.5632 | 0.0 | 2.11 Comm | 0.51435 | 0.51435 | 0.51435 | 0.0 | 1.92 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Other | | 1.359 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 1998530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998530 -348.39443 -348.39443 -54.350482 490.06925 -432.60985 -220.51084 -348.39443 0 1998600 -348.39496 -348.39496 -7.2860878 -11.282582 -3.5365235 -7.0391583 -348.39496 0 1998700 -348.39497 -348.39497 -0.77177855 0.9110455 -0.70074569 -2.5256355 -348.39497 0 1998800 -348.39497 -348.39497 1.357102 1.5512948 0.58771239 1.9322988 -348.39497 0 1998900 -348.39497 -348.39497 0.11638787 -0.4231346 0.16563165 0.60666655 -348.39497 0 1999000 -348.39497 -348.39497 -0.1435288 -0.30830464 -0.19970294 0.077421173 -348.39497 0 1999100 -348.39497 -348.39497 0.012035147 0.010280337 -0.014227611 0.040052717 -348.39497 0 1999200 -348.39497 -348.39497 0.010557525 0.028694714 0.026022451 -0.02304459 -348.39497 0 1999230 -348.39497 -348.39497 0.0052023342 0.016131678 0.0083815787 -0.0089062536 -348.39497 0 Loop time of 23.3732 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.394431974 -348.394967676 -348.394967676 Force two-norm initial, final = 0.848009 3.3113e-05 Force max component initial, final = 0.599545 1.97269e-05 Final line search alpha, max atom move = 1 1.97269e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.193 | 21.193 | 21.193 | 0.0 | 90.67 Neigh | 0.62878 | 0.62878 | 0.62878 | 0.0 | 2.69 Comm | 0.43856 | 0.43856 | 0.43856 | 0.0 | 1.88 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.01 Other | | 1.111 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 1999230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999230 -348.39845 -348.39845 -6.2515008 451.36599 -443.16417 -26.956326 -348.39845 0 1999300 -348.39866 -348.39866 -1.2288393 -0.27496706 -7.2710288 3.8594779 -348.39866 0 1999400 -348.39866 -348.39866 0.97031704 1.2379489 2.340595 -0.66759275 -348.39866 0 1999500 -348.39866 -348.39866 0.16286332 -0.41303048 0.049993326 0.85162712 -348.39866 0 1999600 -348.39866 -348.39866 -0.026983392 0.35538921 -0.37558777 -0.060751621 -348.39866 0 1999700 -348.39866 -348.39866 0.0082447378 0.0098332304 0.016934837 -0.0020338545 -348.39866 0 1999800 -348.39866 -348.39866 -0.00040222335 -0.0022721565 0.00078279245 0.000282694 -348.39866 0 1999900 -348.39866 -348.39866 0.00017998929 -0.00015446137 -0.00037220294 0.0010666322 -348.39866 0 2000000 -348.39866 -348.39866 9.4827674e-08 4.6320765e-08 1.9506714e-07 4.3095118e-08 -348.39866 0 2000069 -348.39866 -348.39866 -5.882317e-09 -1.279301e-08 2.6493278e-08 -3.1347219e-08 -348.39866 0 Loop time of 27.1826 on 1 procs for 839 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.398445121 -348.398659231 -348.398659231 Force two-norm initial, final = 0.774938 5.7085e-11 Force max component initial, final = 0.552166 3.8348e-11 Final line search alpha, max atom move = 1 3.8348e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.463 | 25.463 | 25.463 | 0.0 | 93.67 Neigh | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.51 Comm | 0.47982 | 0.47982 | 0.47982 | 0.0 | 1.77 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 1.098 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2000069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000069 -348.36375 -348.36375 57.953123 375.41255 -432.78611 231.23293 -348.36375 0 2000100 -348.36424 -348.36424 12.278215 13.527023 11.012106 12.295516 -348.36424 0 2000200 -348.36428 -348.36428 -2.8441932 -0.98794258 -3.6422838 -3.9023532 -348.36428 0 2000300 -348.36428 -348.36428 -3.9112082 -5.0293856 -2.8441043 -3.8601347 -348.36428 0 2000400 -348.36428 -348.36428 -0.44512561 -0.41976074 -0.44393787 -0.47167822 -348.36428 0 2000500 -348.36428 -348.36428 0.1187908 -0.13599221 0.73903162 -0.24666701 -348.36428 0 2000600 -348.36428 -348.36428 0.020304037 0.020378452 0.017841915 0.022691743 -348.36428 0 2000700 -348.36428 -348.36428 -0.0028364292 -0.00092913137 -0.00042150181 -0.0071586543 -348.36428 0 2000713 -348.36428 -348.36428 -0.00047413105 -0.0018821697 -0.00059156145 0.001051338 -348.36428 0 Loop time of 21.2347 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.363753057 -348.364281957 -348.364281957 Force two-norm initial, final = 0.760977 2.95832e-06 Force max component initial, final = 0.529433 2.30201e-06 Final line search alpha, max atom move = 1 2.30201e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.471 | 19.471 | 19.471 | 0.0 | 91.69 Neigh | 0.41876 | 0.41876 | 0.41876 | 0.0 | 1.97 Comm | 0.33588 | 0.33588 | 0.33588 | 0.0 | 1.58 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016587 | 0.0016587 | 0.0016587 | 0.0 | 0.01 Other | | 1.007 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 2000713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000713 -348.28636 -348.28636 125.9605 268.5493 -403.87101 513.2032 -348.28636 0 2000800 -348.28818 -348.28818 2.9268043 -3.1699813 15.341635 -3.3912407 -348.28818 0 2000900 -348.2882 -348.2882 -3.6307468 -3.821042 -3.2987069 -3.7724915 -348.2882 0 2001000 -348.2882 -348.2882 1.5546975 2.2598196 2.1323844 0.27188865 -348.2882 0 2001100 -348.2882 -348.2882 0.19943109 1.0192073 0.71277338 -1.1336874 -348.2882 0 2001200 -348.2882 -348.2882 0.155954 0.7474409 -0.17553572 -0.10404317 -348.2882 0 2001300 -348.2882 -348.2882 -0.2591301 -0.3293907 0.053765288 -0.5017649 -348.2882 0 2001400 -348.2882 -348.2882 0.016690383 -0.0039092014 -0.025845931 0.079826281 -348.2882 0 2001500 -348.2882 -348.2882 0.011804776 0.0094714474 0.0035573765 0.022385504 -348.2882 0 2001600 -348.2882 -348.2882 0.00037062608 0.0027769014 0.0022980607 -0.0039630839 -348.2882 0 2001700 -348.2882 -348.2882 0.00063298031 0.0022130197 0.0018330635 -0.0021471423 -348.2882 0 2001800 -348.2882 -348.2882 -7.7664358e-05 -2.4412625e-05 4.7943559e-05 -0.00025652401 -348.2882 0 2001900 -348.2882 -348.2882 -4.1712667e-08 -4.4199841e-08 -3.4777846e-08 -4.6160313e-08 -348.2882 0 2001988 -348.2882 -348.2882 2.6994937e-09 3.7628486e-09 -1.0573809e-09 5.3930133e-09 -348.2882 0 Loop time of 42.0603 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.286363218 -348.288200918 -348.288200918 Force two-norm initial, final = 0.884718 1.13827e-11 Force max component initial, final = 0.627845 6.59695e-12 Final line search alpha, max atom move = 1 6.59695e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.85 | 38.85 | 38.85 | 0.0 | 92.37 Neigh | 0.80436 | 0.80436 | 0.80436 | 0.0 | 1.91 Comm | 0.63525 | 0.63525 | 0.63525 | 0.0 | 1.51 Output | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.00 Modify | 0.023551 | 0.023551 | 0.023551 | 0.0 | 0.06 Other | | 1.747 | | | 4.15 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: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 2001988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001988 -348.16813 -348.16813 196.40853 143.90818 -358.48499 803.80241 -348.16813 0 2002000 -348.17139 -348.17139 30.230456 204.19253 -110.90578 -2.5953847 -348.17139 0 2002100 -348.17223 -348.17223 4.3055986 4.9992008 -3.8581753 11.77577 -348.17223 0 2002200 -348.17225 -348.17225 0.57214867 -2.1417215 0.034126749 3.8240408 -348.17225 0 2002300 -348.17225 -348.17225 -0.17866442 -0.5070156 0.36527381 -0.39425148 -348.17225 0 2002400 -348.17225 -348.17225 -0.014671884 -0.030733015 -0.11156421 0.098281575 -348.17225 0 2002500 -348.17225 -348.17225 -0.030164368 -0.10501143 0.16880244 -0.15428412 -348.17225 0 2002531 -348.17225 -348.17225 0.019245168 0.094375616 0.053085103 -0.089725214 -348.17225 0 Loop time of 18.4685 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.168131769 -348.172248013 -348.172248013 Force two-norm initial, final = 1.13004 0.000174519 Force max component initial, final = 0.983482 0.00011549 Final line search alpha, max atom move = 1 0.00011549 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.549 | 16.549 | 16.549 | 0.0 | 89.61 Neigh | 0.80678 | 0.80678 | 0.80678 | 0.0 | 4.37 Comm | 0.24229 | 0.24229 | 0.24229 | 0.0 | 1.31 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.01 Other | | 0.8688 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 2002531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002531 -348.01649 -348.01649 256.1349 13.3636 -304.18743 1059.2285 -348.01649 0 2002600 -348.02315 -348.02315 -28.710957 -16.861578 -48.305712 -20.965581 -348.02315 0 2002700 -348.02328 -348.02328 -2.8737469 -1.0167531 -2.4143171 -5.1901705 -348.02328 0 2002800 -348.02329 -348.02329 -1.0978126 -2.3956603 0.063550649 -0.96132829 -348.02329 0 2002900 -348.02329 -348.02329 -0.45116018 -0.24910825 -0.44723123 -0.65714106 -348.02329 0 2003000 -348.02329 -348.02329 0.299436 0.87951047 0.13803984 -0.11924232 -348.02329 0 2003100 -348.02329 -348.02329 0.039138102 -0.050311688 -0.089863518 0.25758951 -348.02329 0 2003200 -348.02329 -348.02329 0.01110603 -0.078291536 0.12242515 -0.010815526 -348.02329 0 2003215 -348.02329 -348.02329 -0.014090526 -0.10003007 -0.02963235 0.087390848 -348.02329 0 Loop time of 23.1404 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.016489393 -348.023287524 -348.023287524 Force two-norm initial, final = 1.40204 0.000169695 Force max component initial, final = 1.29626 0.000122456 Final line search alpha, max atom move = 1 0.000122456 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.776 | 20.776 | 20.776 | 0.0 | 89.78 Neigh | 0.97914 | 0.97914 | 0.97914 | 0.0 | 4.23 Comm | 0.51673 | 0.51673 | 0.51673 | 0.0 | 2.23 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.8666 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 2003215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003215 -347.84227 -347.84227 299.52259 -106.93514 -248.2263 1253.7292 -347.84227 0 2003300 -347.85134 -347.85134 5.7410336 7.9836862 3.3131027 5.9263118 -347.85134 0 2003400 -347.85141 -347.85141 -0.52904359 -0.47694212 -1.1487676 0.038578904 -347.85141 0 2003500 -347.85141 -347.85141 0.69466451 1.9294493 -0.16903555 0.32357974 -347.85141 0 2003600 -347.85141 -347.85141 0.024034961 -0.18526478 0.13366727 0.12370239 -347.85141 0 2003700 -347.85141 -347.85141 0.16135746 0.052420756 0.32159733 0.11005428 -347.85141 0 2003800 -347.85141 -347.85141 0.24441721 0.28880368 0.20459341 0.23985454 -347.85141 0 2003900 -347.85141 -347.85141 -0.12310559 -0.2612443 -0.17765482 0.06958233 -347.85141 0 2004000 -347.85141 -347.85141 0.040485094 -0.057375839 0.07187901 0.10695211 -347.85141 0 2004100 -347.85141 -347.85141 0.16090926 0.13914384 0.19876352 0.14482042 -347.85141 0 2004200 -347.85141 -347.85141 9.6910912e-07 -4.9939546e-05 1.3625586e-05 3.9221287e-05 -347.85141 0 2004300 -347.85141 -347.85141 -6.5669687e-08 -1.0918291e-07 -9.9393212e-08 1.1567061e-08 -347.85141 0 2004400 -347.85141 -347.85141 -1.8972425e-08 -1.0197225e-09 -1.4383245e-08 -4.1514307e-08 -347.85141 0 2004425 -347.85141 -347.85141 5.8180661e-09 1.4046151e-08 -3.5220229e-10 3.7602495e-09 -347.85141 0 Loop time of 40.2347 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.842272956 -347.851411994 -347.851411994 Force two-norm initial, final = 1.63257 2.49202e-11 Force max component initial, final = 1.5347 1.72019e-11 Final line search alpha, max atom move = 1 1.72019e-11 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.618 | 36.618 | 36.618 | 0.0 | 91.01 Neigh | 1.0686 | 1.0686 | 1.0686 | 0.0 | 2.66 Comm | 0.66414 | 0.66414 | 0.66414 | 0.0 | 1.65 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.05 Other | | 1.864 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 115 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004425 -347.65715 -347.65715 325.07454 -202.72278 -195.57732 1373.5237 -347.65715 0 2004500 -347.66761 -347.66761 -6.0351995 -2.7501054 -14.742927 -0.6125665 -347.66761 0 2004600 -347.6677 -347.6677 0.070841599 0.87152131 -1.0427582 0.38376167 -347.6677 0 2004700 -347.6677 -347.6677 0.11039519 0.74060249 0.82831656 -1.2377335 -347.6677 0 2004800 -347.66771 -347.66771 -0.071619811 -0.46274424 -0.049052999 0.2969378 -347.66771 0 2004900 -347.66771 -347.66771 -0.069185777 -0.2777252 -0.33344589 0.40361375 -347.66771 0 2005000 -347.66771 -347.66771 -0.014614596 0.025167427 0.013640505 -0.08265172 -347.66771 0 2005100 -347.66771 -347.66771 -0.044400269 -0.0011535545 0.0094251437 -0.1414724 -347.66771 0 2005200 -347.66771 -347.66771 -0.028693466 -0.022269992 -0.022557072 -0.041253334 -347.66771 0 2005300 -347.66771 -347.66771 -0.0057390345 -0.014831247 -0.0054409 0.0030550436 -347.66771 0 2005400 -347.66771 -347.66771 -0.024529358 -0.037205381 -0.032353717 -0.0040289753 -347.66771 0 2005500 -347.66771 -347.66771 0.0038939072 0.0047846599 0.0033703025 0.0035267594 -347.66771 0 2005600 -347.66771 -347.66771 0.010051701 0.010128027 0.010865475 0.0091616026 -347.66771 0 2005682 -347.66771 -347.66771 0.008899375 0.0054663376 0.011653146 0.009578641 -347.66771 0 Loop time of 41.5572 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.657146226 -347.667705641 -347.667705641 Force two-norm initial, final = 1.78387 2.20891e-05 Force max component initial, final = 1.68186 1.42744e-05 Final line search alpha, max atom move = 1 1.42744e-05 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.239 | 38.239 | 38.239 | 0.0 | 92.01 Neigh | 0.89134 | 0.89134 | 0.89134 | 0.0 | 2.14 Comm | 0.78099 | 0.78099 | 0.78099 | 0.0 | 1.88 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.00 Modify | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.06 Other | | 1.622 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005682 -347.47157 -347.47157 331.34461 -271.17048 -149.69961 1414.9039 -347.47157 0 2005700 -347.48095 -347.48095 -45.690937 -15.7562 -80.191163 -41.125447 -347.48095 0 2005800 -347.48241 -347.48241 -10.169701 -6.7159322 -17.603971 -6.1892013 -347.48241 0 2005900 -347.48243 -347.48243 -1.1321355 1.9267095 -1.0348195 -4.2882965 -347.48243 0 2006000 -347.48243 -347.48243 0.27985778 -0.34759605 3.1064171 -1.9192477 -347.48243 0 2006100 -347.48243 -347.48243 0.99964926 1.4012287 1.3603989 0.23732022 -347.48243 0 2006200 -347.48243 -347.48243 0.029230012 -0.30940468 -0.16629977 0.56339449 -347.48243 0 2006300 -347.48243 -347.48243 0.11573948 0.26211192 0.20741242 -0.1223059 -347.48243 0 2006400 -347.48243 -347.48243 0.0068517847 0.0076625882 0.0074355269 0.0054572389 -347.48243 0 2006500 -347.48243 -347.48243 -0.00014618584 -0.00014566368 -0.0016512155 0.0013583217 -347.48243 0 2006600 -347.48243 -347.48243 0.0032759046 0.0043731039 0.0058734405 -0.00041883076 -347.48243 0 2006700 -347.48243 -347.48243 -0.0024988242 -0.0032986753 -0.0017029844 -0.0024948128 -347.48243 0 2006800 -347.48243 -347.48243 2.4774585e-07 -1.6543408e-06 1.2312452e-05 -9.9148733e-06 -347.48243 0 2006900 -347.48243 -347.48243 -1.6458923e-07 -4.9527955e-07 1.2707095e-07 -1.2555907e-07 -347.48243 0 2007000 -347.48243 -347.48243 3.8254662e-10 -1.6923117e-09 3.6799159e-09 -8.3996432e-10 -347.48243 0 2007027 -347.48243 -347.48243 9.582557e-10 3.1415666e-09 2.0036499e-10 -4.6716451e-10 -347.48243 0 Loop time of 44.754 on 1 procs for 1345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.471565712 -347.482430433 -347.482430433 Force two-norm initial, final = 1.84137 5.5568e-12 Force max component initial, final = 1.73315 3.85047e-12 Final line search alpha, max atom move = 1 3.85047e-12 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.671 | 40.671 | 40.671 | 0.0 | 90.88 Neigh | 1.3015 | 1.3015 | 1.3015 | 0.0 | 2.91 Comm | 0.77147 | 0.77147 | 0.77147 | 0.0 | 1.72 Output | 0.016954 | 0.016954 | 0.016954 | 0.0 | 0.04 Modify | 0.039964 | 0.039964 | 0.039964 | 0.0 | 0.09 Other | | 1.954 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007027 -347.29391 -347.29391 321.43272 -310.01887 -111.44028 1385.7573 -347.29391 0 2007100 -347.30398 -347.30398 6.0817149 5.7847803 6.6722743 5.78809 -347.30398 0 2007200 -347.30406 -347.30406 3.5495523 4.9134503 0.46011917 5.2750874 -347.30406 0 2007300 -347.30407 -347.30407 0.34721312 0.70357968 0.23654703 0.10151267 -347.30407 0 2007400 -347.30407 -347.30407 0.043184056 0.037114928 0.1635194 -0.071082162 -347.30407 0 2007500 -347.30407 -347.30407 -0.025723223 0.11468861 -0.035043636 -0.15681464 -347.30407 0 2007600 -347.30407 -347.30407 0.065262316 0.05613803 0.061976202 0.077672716 -347.30407 0 2007617 -347.30407 -347.30407 0.019447205 0.02000297 0.017202761 0.021135883 -347.30407 0 Loop time of 20.5248 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.293907735 -347.304070648 -347.304070648 Force two-norm initial, final = 1.80954 4.14937e-05 Force max component initial, final = 1.69809 2.58957e-05 Final line search alpha, max atom move = 1 2.58957e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.819 | 17.819 | 17.819 | 0.0 | 86.82 Neigh | 1.237 | 1.237 | 1.237 | 0.0 | 6.03 Comm | 0.42663 | 0.42663 | 0.42663 | 0.0 | 2.08 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.017709 | 0.017709 | 0.017709 | 0.0 | 0.09 Other | | 1.024 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51983 ave 51983 max 51983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51983 Ave neighs/atom = 448.129 Neighbor list builds = 135 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 : 2007617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007617 -347.13029 -347.13029 299.77486 -320.52323 -81.793739 1301.6415 -347.13029 0 2007700 -347.13897 -347.13897 -55.218869 -59.966006 -99.783508 -5.9070925 -347.13897 0 2007800 -347.13907 -347.13907 -0.055518508 -0.1633197 -2.0318403 2.0286045 -347.13907 0 2007900 -347.13907 -347.13907 -0.61158931 -2.4607636 -1.4015096 2.0275052 -347.13907 0 2008000 -347.13908 -347.13908 0.38180651 0.053710734 2.3863652 -1.2946564 -347.13908 0 2008100 -347.13908 -347.13908 0.091595923 0.12096944 0.099150822 0.05466751 -347.13908 0 2008200 -347.13908 -347.13908 0.019073835 0.03098928 0.032154605 -0.005922381 -347.13908 0 2008300 -347.13908 -347.13908 -0.00025416113 -0.0034478724 0.00084626447 0.0018391246 -347.13908 0 2008400 -347.13908 -347.13908 -9.1960813e-07 -0.00012533597 0.0001491942 -2.6617056e-05 -347.13908 0 2008500 -347.13908 -347.13908 5.9529564e-07 2.4894833e-06 -1.8253453e-06 1.1217489e-06 -347.13908 0 2008566 -347.13908 -347.13908 1.3526265e-08 2.8884757e-09 1.5145864e-08 2.2544456e-08 -347.13908 0 Loop time of 31.7416 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.130291102 -347.139075394 -347.139075394 Force two-norm initial, final = 1.705 4.51791e-11 Force max component initial, final = 1.59563 2.76329e-11 Final line search alpha, max atom move = 1 2.76329e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.93 | 28.93 | 28.93 | 0.0 | 91.14 Neigh | 0.8564 | 0.8564 | 0.8564 | 0.0 | 2.70 Comm | 0.51491 | 0.51491 | 0.51491 | 0.0 | 1.62 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.438 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2008566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008566 -346.98499 -346.98499 268.51099 -308.8612 -58.76507 1173.1592 -346.98499 0 2008600 -346.99165 -346.99165 -24.0838 -62.517603 -21.637116 11.903318 -346.99165 0 2008700 -346.99201 -346.99201 -8.6046408 -15.423492 -4.556152 -5.8342788 -346.99201 0 2008800 -346.99202 -346.99202 -1.0997975 0.3133195 -2.344606 -1.268106 -346.99202 0 2008900 -346.99202 -346.99202 0.12384484 -0.4420872 -0.56510246 1.3787242 -346.99202 0 2009000 -346.99202 -346.99202 0.18525393 0.0060400499 -0.17726347 0.7269852 -346.99202 0 2009100 -346.99202 -346.99202 0.017567673 -0.13905331 0.10175698 0.089999349 -346.99202 0 2009139 -346.99202 -346.99202 0.00017040138 -0.0048416887 -0.013174024 0.018526916 -346.99202 0 Loop time of 19.3638 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.984989641 -346.992021191 -346.992021191 Force two-norm initial, final = 1.5411 3.72782e-05 Force max component initial, final = 1.43866 2.27176e-05 Final line search alpha, max atom move = 1 2.27176e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 89.27 Neigh | 0.80786 | 0.80786 | 0.80786 | 0.0 | 4.17 Comm | 0.43212 | 0.43212 | 0.43212 | 0.0 | 2.23 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.11 Other | | 0.816 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 2009139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009139 -346.86081 -346.86081 231.23796 -279.19693 -41.705975 1014.6168 -346.86081 0 2009200 -346.86583 -346.86583 6.1727226 27.443515 -15.976228 7.050881 -346.86583 0 2009300 -346.86601 -346.86601 1.7530934 1.9442468 1.4102816 1.9047517 -346.86601 0 2009400 -346.86601 -346.86601 0.54462552 1.304393 0.32616681 0.0033166879 -346.86601 0 2009500 -346.86601 -346.86601 0.072840037 0.074312935 0.079057615 0.06514956 -346.86601 0 2009600 -346.86601 -346.86601 0.0053303535 0.033173487 0.014208072 -0.031390498 -346.86601 0 2009700 -346.86601 -346.86601 0.0027767539 -0.0040202657 0.0012003102 0.011150217 -346.86601 0 2009800 -346.86601 -346.86601 -0.00020546733 0.0039957089 0.00051175681 -0.0051238677 -346.86601 0 2009900 -346.86601 -346.86601 -0.00047429674 0.0011438783 0.00048652403 -0.0030532926 -346.86601 0 2010000 -346.86601 -346.86601 -8.0014e-09 -5.5249049e-09 -7.5340761e-09 -1.0945219e-08 -346.86601 0 2010013 -346.86601 -346.86601 1.082617e-08 -1.131972e-08 -2.7111412e-09 4.6509371e-08 -346.86601 0 Loop time of 29.1668 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.860805593 -346.866009758 -346.866009758 Force two-norm initial, final = 1.33568 6.72943e-11 Force max component initial, final = 1.24466 5.70502e-11 Final line search alpha, max atom move = 1 5.70502e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.781 | 26.781 | 26.781 | 0.0 | 91.82 Neigh | 0.83324 | 0.83324 | 0.83324 | 0.0 | 2.86 Comm | 0.4216 | 0.4216 | 0.4216 | 0.0 | 1.45 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 1.129 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 2010013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010013 -346.75954 -346.75954 189.59343 -236.24188 -28.773316 833.79549 -346.75954 0 2010100 -346.763 -346.763 -0.64498456 -0.63196579 1.160652 -2.4636399 -346.763 0 2010200 -346.76303 -346.76303 1.621922 2.5188581 1.0886885 1.2582195 -346.76303 0 2010300 -346.76303 -346.76303 -0.50391253 -0.87379755 -1.3151372 0.67719715 -346.76303 0 2010400 -346.76303 -346.76303 0.032673686 1.084573 -0.17240549 -0.81414641 -346.76303 0 2010500 -346.76303 -346.76303 0.022044825 0.11971928 0.070478208 -0.12406301 -346.76303 0 2010600 -346.76303 -346.76303 0.073965674 -0.0066553235 -0.029798304 0.25835065 -346.76303 0 2010700 -346.76303 -346.76303 0.010380233 0.023001262 0.025660175 -0.017520737 -346.76303 0 2010717 -346.76303 -346.76303 -0.00020134488 -0.012492926 0.012754323 -0.00086543147 -346.76303 0 Loop time of 23.416 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.759536896 -346.763034778 -346.763034778 Force two-norm initial, final = 1.09937 2.39715e-05 Force max component initial, final = 1.02315 1.56539e-05 Final line search alpha, max atom move = 1 1.56539e-05 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.287 | 21.287 | 21.287 | 0.0 | 90.91 Neigh | 0.79436 | 0.79436 | 0.79436 | 0.0 | 3.39 Comm | 0.39676 | 0.39676 | 0.39676 | 0.0 | 1.69 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.01 Other | | 0.9363 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2010717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010717 -346.68228 -346.68228 144.89301 -185.00772 -19.214689 638.90143 -346.68228 0 2010800 -346.68432 -346.68432 -7.0334005 -4.8510392 6.5691328 -22.818295 -346.68432 0 2010900 -346.68434 -346.68434 3.7923256 4.8578141 0.4129461 6.1062168 -346.68434 0 2011000 -346.68434 -346.68434 1.4099595 2.0916093 1.070147 1.0681222 -346.68434 0 2011100 -346.68434 -346.68434 -0.13251538 -0.055851063 -0.11429824 -0.22739685 -346.68434 0 2011200 -346.68434 -346.68434 -0.038436512 -0.020879895 -0.018746685 -0.075682957 -346.68434 0 2011300 -346.68434 -346.68434 0.021736142 0.028131598 0.014609205 0.022467625 -346.68434 0 2011400 -346.68434 -346.68434 -0.027136193 -0.024287763 -0.03335704 -0.023763776 -346.68434 0 2011500 -346.68434 -346.68434 0.00027252215 -0.00096366488 -0.00087550031 0.0026567317 -346.68434 0 2011506 -346.68434 -346.68434 -0.0019491596 -0.0064371474 -0.0075158322 0.0081055009 -346.68434 0 Loop time of 26.0452 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.682284744 -346.6843412 -346.6843412 Force two-norm initial, final = 0.843539 1.5742e-05 Force max component initial, final = 0.784193 9.9484e-06 Final line search alpha, max atom move = 1 9.9484e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.066 | 24.066 | 24.066 | 0.0 | 92.40 Neigh | 0.46172 | 0.46172 | 0.46172 | 0.0 | 1.77 Comm | 0.42741 | 0.42741 | 0.42741 | 0.0 | 1.64 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0019052 | 0.0019052 | 0.0019052 | 0.0 | 0.01 Other | | 1.087 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2011506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011506 -346.62968 -346.62968 99.654859 -127.15976 -10.810494 436.93483 -346.62968 0 2011600 -346.63065 -346.63065 4.7725489 1.6861772 2.4982815 10.133188 -346.63065 0 2011700 -346.63065 -346.63065 -2.4098805 -2.2197298 -2.7229713 -2.2869404 -346.63065 0 2011800 -346.63065 -346.63065 -1.2352863 -1.2631817 -0.25926419 -2.183413 -346.63065 0 2011900 -346.63065 -346.63065 -0.12927477 -0.21910392 0.21338811 -0.3821085 -346.63065 0 2012000 -346.63066 -346.63066 0.0025053422 -0.030756047 0.1229321 -0.084660028 -346.63066 0 2012100 -346.63066 -346.63066 -0.0083398865 -0.14422447 0.03257105 0.086633756 -346.63066 0 2012200 -346.63066 -346.63066 -0.0013955813 -0.0023884735 -0.0021658581 0.00036758773 -346.63066 0 2012257 -346.63066 -346.63066 -2.1155898e-05 0.0001488133 0.00059634087 -0.00080862187 -346.63066 0 Loop time of 25.1566 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.629684631 -346.63065505 -346.63065505 Force two-norm initial, final = 0.577055 1.58199e-06 Force max component initial, final = 0.536403 9.92683e-07 Final line search alpha, max atom move = 1 9.92683e-07 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.823 | 22.823 | 22.823 | 0.0 | 90.72 Neigh | 0.72116 | 0.72116 | 0.72116 | 0.0 | 2.87 Comm | 0.47665 | 0.47665 | 0.47665 | 0.0 | 1.89 Output | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.00 Modify | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.15 Other | | 1.097 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2012257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012257 -346.60205 -346.60205 51.330325 -68.93013 -5.7973381 228.71844 -346.60205 0 2012300 -346.60232 -346.60232 -2.8261972 -0.88841296 -6.6433529 -0.94682572 -346.60232 0 2012400 -346.60233 -346.60233 -0.10243995 -0.044423675 -0.55575469 0.2928585 -346.60233 0 2012500 -346.60233 -346.60233 -0.91233305 -1.626713 -0.52305569 -0.58723043 -346.60233 0 2012600 -346.60233 -346.60233 0.30426248 0.20234408 0.37373882 0.33670453 -346.60233 0 2012700 -346.60233 -346.60233 -0.062882473 -0.094872564 0.039560495 -0.13333535 -346.60233 0 2012800 -346.60233 -346.60233 0.0013927837 0.0014165963 -0.00069344299 0.0034551977 -346.60233 0 2012900 -346.60233 -346.60233 0.00011479788 0.0001700593 9.1176313e-05 8.3158045e-05 -346.60233 0 2012933 -346.60233 -346.60233 -6.7947146e-06 -1.8458335e-05 -7.8106459e-06 5.884837e-06 -346.60233 0 Loop time of 22.1983 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.602045124 -346.602326539 -346.602326539 Force two-norm initial, final = 0.303365 7.88041e-08 Force max component initial, final = 0.280825 2.26658e-08 Final line search alpha, max atom move = 1 2.26658e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.444 | 20.444 | 20.444 | 0.0 | 92.10 Neigh | 0.41168 | 0.41168 | 0.41168 | 0.0 | 1.85 Comm | 0.32599 | 0.32599 | 0.32599 | 0.0 | 1.47 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0015032 | 0.0015032 | 0.0015032 | 0.0 | 0.01 Other | | 1.015 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2012933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012933 -346.59948 -346.59948 4.6642349 -8.2096271 -0.19727255 22.399605 -346.59948 0 2013000 -346.5995 -346.5995 -3.145133 -3.2800233 -1.9539652 -4.2014106 -346.5995 0 2013100 -346.5995 -346.5995 0.15211854 -0.1101681 0.11293322 0.45359051 -346.5995 0 2013200 -346.5995 -346.5995 -0.16747892 -0.2467503 -0.17324858 -0.082437871 -346.5995 0 2013296 -346.5995 -346.5995 -0.0019950383 0.012658117 0.01715471 -0.035797942 -346.5995 0 Loop time of 11.7775 on 1 procs for 363 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.599483219 -346.599502714 -346.599502714 Force two-norm initial, final = 0.0356348 5.12747e-05 Force max component initial, final = 0.0275046 4.39565e-05 Final line search alpha, max atom move = 1 4.39565e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.972 | 10.972 | 10.972 | 0.0 | 93.16 Neigh | 0.053307 | 0.053307 | 0.053307 | 0.0 | 0.45 Comm | 0.25146 | 0.25146 | 0.25146 | 0.0 | 2.14 Output | 0.020476 | 0.020476 | 0.020476 | 0.0 | 0.17 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.4791 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2013296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013296 -346.62204 -346.62204 -41.236081 54.593754 3.2490466 -181.55104 -346.62204 0 2013300 -346.62215 -346.62215 58.843938 66.037878 150.546 -40.052061 -346.62215 0 2013400 -346.62222 -346.62222 -0.01733642 0.31811613 -0.13255496 -0.23757043 -346.62222 0 2013500 -346.62222 -346.62222 0.64805545 1.0233964 0.72651448 0.19425545 -346.62222 0 2013600 -346.62222 -346.62222 0.038524411 0.015690267 0.044092728 0.05579024 -346.62222 0 2013700 -346.62222 -346.62222 -0.012993756 -0.048324171 0.015122318 -0.0057794156 -346.62222 0 2013800 -346.62222 -346.62222 -0.0012308057 -0.0023355772 -0.00093817183 -0.00041866798 -346.62222 0 2013900 -346.62222 -346.62222 -0.0042215244 -0.0016153822 -0.0071345908 -0.0039146001 -346.62222 0 2014000 -346.62222 -346.62222 -8.2734548e-05 0.00010179162 0.00053950139 -0.00088949665 -346.62222 0 2014100 -346.62222 -346.62222 8.3786072e-07 1.1090546e-06 7.2443947e-07 6.8008808e-07 -346.62222 0 2014200 -346.62222 -346.62222 1.9255439e-08 -7.8453679e-08 4.4795505e-08 9.1424493e-08 -346.62222 0 2014250 -346.62222 -346.62222 2.187655e-09 2.5951778e-09 2.3546495e-09 1.6131377e-09 -346.62222 0 Loop time of 31.1961 on 1 procs for 954 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.622036943 -346.622222372 -346.622222372 Force two-norm initial, final = 0.240884 5.21343e-12 Force max component initial, final = 0.222929 3.1864e-12 Final line search alpha, max atom move = 1 3.1864e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.029 | 29.029 | 29.029 | 0.0 | 93.05 Neigh | 0.41715 | 0.41715 | 0.41715 | 0.0 | 1.34 Comm | 0.50034 | 0.50034 | 0.50034 | 0.0 | 1.60 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.01 Other | | 1.247 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2014250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014250 -346.66957 -346.66957 -86.727131 111.77901 8.2542555 -380.21466 -346.66957 0 2014300 -346.6703 -346.6703 7.4194443 7.7341704 4.1596322 10.36453 -346.6703 0 2014400 -346.67033 -346.67033 1.4845518 0.23517775 3.139805 1.0786725 -346.67033 0 2014500 -346.67033 -346.67033 -0.91394888 0.040422325 -2.0087135 -0.77355542 -346.67033 0 2014600 -346.67033 -346.67033 0.5016105 0.94921041 0.094117204 0.46150388 -346.67033 0 2014700 -346.67033 -346.67033 -0.11291697 -0.063879459 -0.17065195 -0.10421952 -346.67033 0 2014800 -346.67033 -346.67033 0.012935662 0.0079881458 -0.022270013 0.053088855 -346.67033 0 2014900 -346.67033 -346.67033 -0.0020012369 -0.0060121935 -0.0036347403 0.0036432232 -346.67033 0 2015000 -346.67033 -346.67033 -0.0015832359 -0.00064350592 -0.00090355428 -0.0032026475 -346.67033 0 2015100 -346.67033 -346.67033 -9.016274e-08 -1.1188535e-07 -6.8334447e-08 -9.0268429e-08 -346.67033 0 2015200 -346.67033 -346.67033 1.0053905e-08 -4.6287406e-09 1.6617719e-08 1.8172735e-08 -346.67033 0 2015223 -346.67033 -346.67033 -4.443418e-09 -6.3096767e-09 -1.1219485e-08 4.1989075e-09 -346.67033 0 Loop time of 31.8812 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.669568259 -346.670333817 -346.670333817 Force two-norm initial, final = 0.502512 2.03327e-11 Force max component initial, final = 0.466844 1.37745e-11 Final line search alpha, max atom move = 1 1.37745e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.533 | 29.533 | 29.533 | 0.0 | 92.63 Neigh | 0.53062 | 0.53062 | 0.53062 | 0.0 | 1.66 Comm | 0.49888 | 0.49888 | 0.49888 | 0.0 | 1.56 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.12 Other | | 1.279 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2015223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015223 -346.74179 -346.74179 -129.83665 164.87637 15.952072 -570.33838 -346.74179 0 2015300 -346.7435 -346.7435 -0.64565525 12.121617 -17.52987 3.471288 -346.7435 0 2015400 -346.74352 -346.74352 3.7436839 2.4565731 5.470477 3.3040017 -346.74352 0 2015500 -346.74352 -346.74352 -0.11366445 -0.35123357 1.4035159 -1.3932757 -346.74352 0 2015600 -346.74352 -346.74352 0.57375663 1.0349028 0.30116529 0.38520186 -346.74352 0 2015700 -346.74352 -346.74352 -0.10481024 0.28816231 -0.40231632 -0.20027671 -346.74352 0 2015800 -346.74352 -346.74352 0.010662736 0.035900768 0.0062374687 -0.010150028 -346.74352 0 2015843 -346.74352 -346.74352 0.010218371 0.0044048136 0.0064294513 0.019820847 -346.74352 0 Loop time of 20.57 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 = -346.741789199 -346.743518733 -346.743518733 Force two-norm initial, final = 0.752768 3.12128e-05 Force max component initial, final = 0.700201 2.43347e-05 Final line search alpha, max atom move = 1 2.43347e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 91.63 Neigh | 0.44755 | 0.44755 | 0.44755 | 0.0 | 2.18 Comm | 0.35175 | 0.35175 | 0.35175 | 0.0 | 1.71 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.001404 | 0.001404 | 0.001404 | 0.0 | 0.01 Other | | 0.9202 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51869 ave 51869 max 51869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51869 Ave neighs/atom = 447.147 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 : 2015843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015843 -346.83813 -346.83813 -169.88926 212.42904 26.407392 -748.50422 -346.83813 0 2015900 -346.84106 -346.84106 -10.131254 -16.519191 -9.3442644 -4.5303059 -346.84106 0 2016000 -346.84115 -346.84115 -1.2473796 -2.5112752 -1.2896535 0.058789894 -346.84115 0 2016100 -346.84116 -346.84116 -1.2087228 -1.5456871 0.093753975 -2.1742352 -346.84116 0 2016200 -346.84116 -346.84116 -1.5216879 -0.59652526 -0.87025507 -3.0982832 -346.84116 0 2016300 -346.84116 -346.84116 0.27692417 0.76166859 0.57308294 -0.50397902 -346.84116 0 2016400 -346.84116 -346.84116 -0.0042182251 0.0048506092 0.005736083 -0.023241367 -346.84116 0 2016500 -346.84116 -346.84116 -0.027539228 -0.0084245126 -0.016443317 -0.057749854 -346.84116 0 2016600 -346.84116 -346.84116 -7.1795637e-05 -0.0010504289 0.00041004343 0.00042499859 -346.84116 0 2016700 -346.84116 -346.84116 8.6430074e-08 4.4404579e-07 -2.2913905e-07 4.4383484e-08 -346.84116 0 2016753 -346.84116 -346.84116 -7.6682885e-09 1.8134132e-08 -2.2225242e-08 -1.8913756e-08 -346.84116 0 Loop time of 30.3647 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.838133629 -346.841157394 -346.841157394 Force two-norm initial, final = 0.986872 4.63394e-11 Force max component initial, final = 0.918765 2.72757e-11 Final line search alpha, max atom move = 1 2.72757e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.288 | 27.288 | 27.288 | 0.0 | 89.87 Neigh | 1.0055 | 1.0055 | 1.0055 | 0.0 | 3.31 Comm | 0.65782 | 0.65782 | 0.65782 | 0.0 | 2.17 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.06 Other | | 1.395 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2016753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016753 -346.9576 -346.9576 -208.12325 251.21909 36.590125 -912.17897 -346.9576 0 2016800 -346.96205 -346.96205 -3.2113677 -2.0668008 -6.8333134 -0.73398899 -346.96205 0 2016900 -346.96218 -346.96218 0.98592695 -4.7911204 1.1927612 6.5561401 -346.96218 0 2017000 -346.96218 -346.96218 1.5019532 4.4792345 0.076966657 -0.050341644 -346.96218 0 2017100 -346.96218 -346.96218 0.17596395 0.49105377 -0.34554336 0.38238143 -346.96218 0 2017200 -346.96218 -346.96218 0.11783182 0.22683211 0.16869721 -0.042033856 -346.96218 0 2017300 -346.96218 -346.96218 -0.019082486 -0.0048971137 -0.0038297919 -0.048520553 -346.96218 0 2017355 -346.96218 -346.96218 0.04209808 0.050503666 0.038461607 0.037328967 -346.96218 0 Loop time of 20.2251 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.957600128 -346.962177095 -346.962177095 Force two-norm initial, final = 1.20052 9.04821e-05 Force max component initial, final = 1.1194 6.19504e-05 Final line search alpha, max atom move = 1 6.19504e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.29 | 18.29 | 18.29 | 0.0 | 90.43 Neigh | 0.7993 | 0.7993 | 0.7993 | 0.0 | 3.95 Comm | 0.42144 | 0.42144 | 0.42144 | 0.0 | 2.08 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.11 Other | | 0.6922 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2017355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017355 -347.09852 -347.09852 -240.96722 278.89288 51.443234 -1053.2378 -347.09852 0 2017400 -347.10457 -347.10457 14.676395 23.782169 54.254611 -34.007596 -347.10457 0 2017500 -347.10476 -347.10476 1.1973206 2.4493318 2.7544422 -1.6118124 -347.10476 0 2017600 -347.10477 -347.10477 -0.23781645 -1.5179692 2.1231389 -1.3186191 -347.10477 0 2017700 -347.10477 -347.10477 -1.4433907 -1.422455 -1.7972032 -1.1105139 -347.10477 0 2017800 -347.10477 -347.10477 -0.39703641 -0.062786032 -0.93320847 -0.19511472 -347.10477 0 2017900 -347.10477 -347.10477 0.094535525 -0.0078985178 -0.0075449353 0.29905003 -347.10477 0 2018000 -347.10477 -347.10477 0.00024814891 0.0034584141 -0.0062605374 0.0035465701 -347.10477 0 2018064 -347.10477 -347.10477 -0.00041029948 0.0016302053 -0.0061784996 0.0033173958 -347.10477 0 Loop time of 23.9453 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.098518868 -347.104768631 -347.104768631 Force two-norm initial, final = 1.38355 8.85551e-06 Force max component initial, final = 1.29213 7.57789e-06 Final line search alpha, max atom move = 1 7.57789e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.197 | 21.197 | 21.197 | 0.0 | 88.52 Neigh | 1.3797 | 1.3797 | 1.3797 | 0.0 | 5.76 Comm | 0.38557 | 0.38557 | 0.38557 | 0.0 | 1.61 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.9815 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51961 ave 51961 max 51961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51961 Ave neighs/atom = 447.94 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 : 2018064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018064 -347.25822 -347.25822 -269.84812 289.68318 69.26149 -1168.489 -347.25822 0 2018100 -347.26565 -347.26565 -5.7316976 0.24154243 4.848089 -22.284724 -347.26565 0 2018200 -347.26609 -347.26609 -1.8160284 -1.888476 -0.67731738 -2.8822917 -347.26609 0 2018300 -347.2661 -347.2661 2.9488208 1.5579316 3.3783331 3.9101976 -347.2661 0 2018400 -347.2661 -347.2661 -0.12602393 -0.29144798 -0.47907954 0.39245574 -347.2661 0 2018500 -347.2661 -347.2661 -0.054970948 0.19323506 -0.083138034 -0.27500987 -347.2661 0 2018600 -347.2661 -347.2661 0.11246442 0.088696113 -0.0081253777 0.25682252 -347.2661 0 2018700 -347.2661 -347.2661 0.089479253 0.10106364 0.12315588 0.044218241 -347.2661 0 2018800 -347.2661 -347.2661 0.02264424 0.12760284 0.048150933 -0.10782105 -347.2661 0 2018900 -347.2661 -347.2661 -0.0025871301 -0.001904869 -0.005946649 9.012759e-05 -347.2661 0 2019000 -347.2661 -347.2661 -0.00077257368 0.0049708849 -0.0022291895 -0.0050594165 -347.2661 0 2019100 -347.2661 -347.2661 0.0024556584 0.0030764148 0.0033304966 0.00096006378 -347.2661 0 2019200 -347.2661 -347.2661 -6.3475497e-06 -5.3643643e-06 -7.0656414e-06 -6.6126436e-06 -347.2661 0 2019300 -347.2661 -347.2661 8.8164369e-08 5.851094e-07 3.7123152e-08 -3.5773944e-07 -347.2661 0 2019400 -347.2661 -347.2661 8.3769263e-09 1.4549544e-08 -4.13005e-09 1.4711285e-08 -347.2661 0 2019415 -347.2661 -347.2661 1.6484077e-08 -1.928605e-08 1.9994912e-08 4.8743368e-08 -347.2661 0 Loop time of 44.1377 on 1 procs for 1351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.258216749 -347.266095813 -347.266095813 Force two-norm initial, final = 1.53028 6.92717e-11 Force max component initial, final = 1.43304 5.97864e-11 Final line search alpha, max atom move = 1 5.97864e-11 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.62 | 40.62 | 40.62 | 0.0 | 92.03 Neigh | 0.76935 | 0.76935 | 0.76935 | 0.0 | 1.74 Comm | 0.68706 | 0.68706 | 0.68706 | 0.0 | 1.56 Output | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.00 Modify | 0.043666 | 0.043666 | 0.043666 | 0.0 | 0.10 Other | | 2.017 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2019415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019415 -347.43269 -347.43269 -289.12733 283.85811 94.702073 -1245.9422 -347.43269 0 2019500 -347.44186 -347.44186 -3.8120615 -3.1164676 -4.3449172 -3.9747996 -347.44186 0 2019600 -347.4419 -347.4419 4.4526631 2.3871881 9.9115933 1.0592079 -347.4419 0 2019700 -347.44191 -347.44191 -0.16175281 0.9360911 0.056159558 -1.4775091 -347.44191 0 2019800 -347.44191 -347.44191 0.43010588 0.63081291 0.3227105 0.33679422 -347.44191 0 2019900 -347.44191 -347.44191 -0.20674197 0.30000596 0.34531765 -1.2655495 -347.44191 0 2020000 -347.44191 -347.44191 -0.17795683 -0.29632499 -0.16767859 -0.06986691 -347.44191 0 2020100 -347.44191 -347.44191 0.042532603 0.14502865 0.1188823 -0.13631314 -347.44191 0 2020200 -347.44191 -347.44191 0.0092704714 0.012564427 0.016737498 -0.0014905105 -347.44191 0 2020300 -347.44191 -347.44191 0.00083234713 0.026348962 0.0056420428 -0.029493963 -347.44191 0 2020400 -347.44191 -347.44191 -0.0030038217 0.0067784139 -0.0053931577 -0.010396721 -347.44191 0 2020500 -347.44191 -347.44191 -0.0023528247 0.013469373 -0.015112721 -0.0054151261 -347.44191 0 2020600 -347.44191 -347.44191 -4.8707309e-06 -1.6419967e-06 -8.7235847e-06 -4.2466114e-06 -347.44191 0 2020635 -347.44191 -347.44191 -3.9309341e-07 -6.8424893e-07 -8.166304e-07 3.2159909e-07 -347.44191 0 Loop time of 40.6588 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.432687775 -347.441908099 -347.441908099 Force two-norm initial, final = 1.62716 4.0494e-09 Force max component initial, final = 1.52748 1.00084e-09 Final line search alpha, max atom move = 1 1.00084e-09 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.21 | 37.21 | 37.21 | 0.0 | 91.52 Neigh | 1.1785 | 1.1785 | 1.1785 | 0.0 | 2.90 Comm | 0.68174 | 0.68174 | 0.68174 | 0.0 | 1.68 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0026491 | 0.0026491 | 0.0026491 | 0.0 | 0.01 Other | | 1.585 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 : 2020635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020635 -347.61618 -347.61618 -298.86025 255.0699 127.66121 -1279.3119 -347.61618 0 2020700 -347.62582 -347.62582 -31.443809 -49.604159 -5.2228485 -39.504421 -347.62582 0 2020800 -347.62617 -347.62617 -1.4499481 6.1570859 3.3145745 -13.821505 -347.62617 0 2020900 -347.62619 -347.62619 3.9018577 0.82072804 5.3662035 5.5186415 -347.62619 0 2021000 -347.62619 -347.62619 0.80316442 0.83919516 1.114832 0.45546605 -347.62619 0 2021100 -347.62619 -347.62619 0.15708431 0.25018053 0.25351178 -0.032439369 -347.62619 0 2021200 -347.62619 -347.62619 -0.058126867 -0.03676761 -0.03681038 -0.10080261 -347.62619 0 2021267 -347.62619 -347.62619 -0.029774482 -0.013497496 -0.00072214854 -0.075103802 -347.62619 0 Loop time of 21.5844 on 1 procs for 632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.616184869 -347.62618891 -347.62618891 Force two-norm initial, final = 1.66558 9.76247e-05 Force max component initial, final = 1.56779 9.20556e-05 Final line search alpha, max atom move = 1 9.20556e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 88.28 Neigh | 1.1194 | 1.1194 | 1.1194 | 0.0 | 5.19 Comm | 0.52672 | 0.52672 | 0.52672 | 0.0 | 2.44 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.08 Other | | 0.8662 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2021267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021267 -347.80096 -347.80096 -296.85887 200.32856 167.22047 -1258.1256 -347.80096 0 2021300 -347.80961 -347.80961 76.660733 -34.98301 106.88717 158.07804 -347.80961 0 2021400 -347.81084 -347.81084 -19.287353 -38.429588 -39.300857 19.868386 -347.81084 0 2021500 -347.8109 -347.8109 6.7366892 10.013339 3.0678198 7.1289085 -347.8109 0 2021600 -347.8109 -347.8109 0.73935352 1.7593663 -1.200458 1.6591523 -347.8109 0 2021700 -347.8109 -347.8109 -0.61332869 0.11820426 -1.6496228 -0.30856755 -347.8109 0 2021800 -347.8109 -347.8109 0.026440887 -0.0886667 0.12092015 0.047069211 -347.8109 0 2021900 -347.8109 -347.8109 0.0076896481 0.083900791 -0.080925933 0.020094086 -347.8109 0 2022000 -347.8109 -347.8109 -0.014132324 -0.012455954 -0.023527361 -0.0064136581 -347.8109 0 2022100 -347.8109 -347.8109 3.8974221e-05 9.1180544e-05 6.843775e-05 -4.2695632e-05 -347.8109 0 2022105 -347.8109 -347.8109 -9.7376065e-06 2.4448558e-05 -9.7596231e-05 4.3934854e-05 -347.8109 0 Loop time of 29.0349 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.800964924 -347.810904014 -347.810904014 Force two-norm initial, final = 1.63394 1.35403e-07 Force max component initial, final = 1.54123 1.19514e-07 Final line search alpha, max atom move = 1 1.19514e-07 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 89.20 Neigh | 1.4455 | 1.4455 | 1.4455 | 0.0 | 4.98 Comm | 0.50678 | 0.50678 | 0.50678 | 0.0 | 1.75 Output | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.07 Modify | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.01 Other | | 1.162 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 182 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 : 2022105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022105 -347.97724 -347.97724 -279.62123 120.06724 215.64394 -1174.5749 -347.97724 0 2022200 -347.98581 -347.98581 -51.60681 -83.336938 -102.07931 30.595815 -347.98581 0 2022300 -347.98612 -347.98612 -2.2541064 -0.40649693 -6.5008159 0.14499364 -347.98612 0 2022400 -347.98613 -347.98613 -2.7693294 -4.406575 -1.533082 -2.3683311 -347.98613 0 2022500 -347.98613 -347.98613 -0.53168837 -0.45651944 0.16048946 -1.2990351 -347.98613 0 2022600 -347.98613 -347.98613 0.06262413 0.28139025 -0.81076024 0.71724239 -347.98613 0 2022700 -347.98613 -347.98613 -0.15580882 -0.95767253 0.47185281 0.018393262 -347.98613 0 2022800 -347.98613 -347.98613 0.73668312 0.72682882 0.75329224 0.72992829 -347.98613 0 2022900 -347.98613 -347.98613 0.33628176 0.41716426 0.19002408 0.40165695 -347.98613 0 2023000 -347.98613 -347.98613 -0.1655232 -0.06143899 -0.36129093 -0.073839675 -347.98613 0 2023100 -347.98613 -347.98613 0.0066709884 0.17037233 -0.20920303 0.058843667 -347.98613 0 2023200 -347.98613 -347.98613 0.11635393 0.097581748 -0.059634262 0.31111431 -347.98613 0 2023300 -347.98613 -347.98613 -0.10508176 -0.12544965 -0.1513051 -0.038490534 -347.98613 0 2023400 -347.98613 -347.98613 -0.079154474 -0.12874224 -0.12650049 0.017779315 -347.98613 0 2023487 -347.98613 -347.98613 0.053163472 0.01701844 0.0044448249 0.13802715 -347.98613 0 Loop time of 46.5897 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.97723997 -347.986126852 -347.986126852 Force two-norm initial, final = 1.52696 0.000170834 Force max component initial, final = 1.43836 0.000169062 Final line search alpha, max atom move = 1 0.000169062 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.628 | 41.628 | 41.628 | 0.0 | 89.35 Neigh | 2.1497 | 2.1497 | 2.1497 | 0.0 | 4.61 Comm | 0.63651 | 0.63651 | 0.63651 | 0.0 | 1.37 Output | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.00 Modify | 0.023405 | 0.023405 | 0.023405 | 0.0 | 0.05 Other | | 2.151 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 222 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023487 -348.13392 -348.13392 -244.34838 16.834816 270.13684 -1020.0168 -348.13392 0 2023500 -348.1392 -348.1392 -68.311126 -263.9696 24.789386 34.246838 -348.1392 0 2023600 -348.14078 -348.14078 2.3009411 11.828153 17.779645 -22.704975 -348.14078 0 2023700 -348.14083 -348.14083 1.6921093 0.40182048 2.5118829 2.1626244 -348.14083 0 2023800 -348.14083 -348.14083 -0.19237098 0.26321401 0.81945375 -1.6597807 -348.14083 0 2023900 -348.14083 -348.14083 -0.029551125 0.20579623 0.14668273 -0.44113234 -348.14083 0 2024000 -348.14083 -348.14083 -0.10725042 -0.31007777 0.18379109 -0.19546459 -348.14083 0 2024100 -348.14083 -348.14083 0.18260633 0.36331605 -0.071215887 0.25571882 -348.14083 0 2024200 -348.14083 -348.14083 0.0056618369 -0.037313211 0.12570623 -0.071407504 -348.14083 0 2024300 -348.14083 -348.14083 0.011352087 0.077272203 0.062246614 -0.10546256 -348.14083 0 2024400 -348.14083 -348.14083 0.064305433 0.091277398 0.10213914 -0.00050024064 -348.14083 0 2024423 -348.14083 -348.14083 -0.03942321 -0.0012787598 -0.0035832744 -0.11340759 -348.14083 0 Loop time of 31.5512 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.133924271 -348.140830076 -348.140830076 Force two-norm initial, final = 1.34251 0.000139491 Force max component initial, final = 1.24868 0.000138862 Final line search alpha, max atom move = 1 0.000138862 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.256 | 28.256 | 28.256 | 0.0 | 89.56 Neigh | 1.5219 | 1.5219 | 1.5219 | 0.0 | 4.82 Comm | 0.50576 | 0.50576 | 0.50576 | 0.0 | 1.60 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 1.265 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 Neighbor list builds = 148 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 : 2024423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024423 -348.26008 -348.26008 -197.30665 -105.18472 324.30343 -811.03864 -348.26008 0 2024500 -348.26435 -348.26435 -43.250047 -40.987211 -65.516713 -23.246218 -348.26435 0 2024600 -348.26453 -348.26453 -8.8501413 5.6961717 -21.109056 -11.13754 -348.26453 0 2024700 -348.26454 -348.26454 -0.057059608 0.19144327 -1.4973241 1.134702 -348.26454 0 2024800 -348.26454 -348.26454 0.26427065 0.73818206 0.19058688 -0.13595697 -348.26454 0 2024900 -348.26454 -348.26454 -0.18166696 -0.45943411 -0.042965889 -0.042600882 -348.26454 0 2025000 -348.26454 -348.26454 0.24070764 0.63520466 -0.10839387 0.19531213 -348.26454 0 2025100 -348.26454 -348.26454 0.06312902 0.1510776 -0.0011563836 0.03946584 -348.26454 0 2025200 -348.26454 -348.26454 -0.0070651172 -0.00073108461 -0.00086778622 -0.019596481 -348.26454 0 2025300 -348.26454 -348.26454 -0.0028938602 -0.0021446836 -0.0047526584 -0.0017842386 -348.26454 0 2025400 -348.26454 -348.26454 -0.003260244 -0.0010925352 -0.0068188913 -0.0018693056 -348.26454 0 2025500 -348.26454 -348.26454 0.0061073269 0.0011647119 0.019486411 -0.0023291419 -348.26454 0 2025600 -348.26454 -348.26454 -0.00045340435 -0.0025575522 0.00056378344 0.00063355573 -348.26454 0 2025700 -348.26454 -348.26454 -0.0010619246 -0.0019097859 -0.00049175443 -0.00078423347 -348.26454 0 2025800 -348.26454 -348.26454 -0.00077182589 -0.000849266 -0.0002007829 -0.0012654288 -348.26454 0 2025900 -348.26454 -348.26454 -1.1860699e-05 -8.274342e-06 -6.5860008e-06 -2.0721754e-05 -348.26454 0 2025913 -348.26454 -348.26454 4.1695333e-07 1.2206797e-06 -4.4278301e-07 4.7296325e-07 -348.26454 0 Loop time of 48.9793 on 1 procs for 1490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.26007873 -348.264537595 -348.264537595 Force two-norm initial, final = 1.1159 1.70037e-09 Force max component initial, final = 0.992584 1.49362e-09 Final line search alpha, max atom move = 1 1.49362e-09 Iterations, force evaluations = 1490 2980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.871 | 44.871 | 44.871 | 0.0 | 91.61 Neigh | 1.1432 | 1.1432 | 1.1432 | 0.0 | 2.33 Comm | 0.94103 | 0.94103 | 0.94103 | 0.0 | 1.92 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.039989 | 0.039989 | 0.039989 | 0.0 | 0.08 Other | | 1.983 | | | 4.05 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: 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 = 122 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025913 -348.34733 -348.34733 -133.96836 -228.55846 378.4992 -551.84581 -348.34733 0 2026000 -348.34946 -348.34946 11.970737 -29.694896 35.561496 30.045612 -348.34946 0 2026100 -348.3495 -348.3495 -1.241588 -5.8674927 0.085590266 2.0571384 -348.3495 0 2026200 -348.34951 -348.34951 -1.0381669 -0.048750044 -1.9500017 -1.115749 -348.34951 0 2026300 -348.34951 -348.34951 0.059777578 0.13942063 -0.0049853636 0.044897465 -348.34951 0 2026400 -348.34951 -348.34951 0.049085977 0.031181826 0.10453018 0.011545929 -348.34951 0 2026500 -348.34951 -348.34951 0.0026466559 0.0024723965 0.0043488816 0.0011186897 -348.34951 0 2026600 -348.34951 -348.34951 -0.0011344249 -0.00064984302 -0.0033989847 0.00064555302 -348.34951 0 2026615 -348.34951 -348.34951 0.00038778867 0.0008308764 0.00013912201 0.00019336759 -348.34951 0 Loop time of 24.2933 on 1 procs for 702 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 = -348.347325391 -348.349505829 -348.349505829 Force two-norm initial, final = 0.888777 1.35572e-06 Force max component initial, final = 0.67523 1.01664e-06 Final line search alpha, max atom move = 1 1.01664e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.164 | 22.164 | 22.164 | 0.0 | 91.23 Neigh | 0.68828 | 0.68828 | 0.68828 | 0.0 | 2.83 Comm | 0.28518 | 0.28518 | 0.28518 | 0.0 | 1.17 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.017911 | 0.017911 | 0.017911 | 0.0 | 0.07 Other | | 1.138 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026615 -348.39205 -348.39205 -68.037069 -343.88428 417.64377 -277.8707 -348.39205 0 2026700 -348.39275 -348.39275 -2.1873547 -5.3038734 -2.1074783 0.84928764 -348.39275 0 2026800 -348.39275 -348.39275 0.2420393 -0.99688229 3.8688814 -2.1458812 -348.39275 0 2026900 -348.39275 -348.39275 -0.012014174 -0.28291088 0.49590855 -0.24904019 -348.39275 0 2027000 -348.39275 -348.39275 0.0067294596 0.009580666 0.0025604495 0.0080472632 -348.39275 0 2027097 -348.39275 -348.39275 -0.016917188 -0.022491089 0.011215477 -0.039475951 -348.39275 0 Loop time of 17.1509 on 1 procs for 482 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 = -348.392052217 -348.392754458 -348.392754458 Force two-norm initial, final = 0.751646 5.77691e-05 Force max component initial, final = 0.510951 4.82987e-05 Final line search alpha, max atom move = 1 4.82987e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.473 | 15.473 | 15.473 | 0.0 | 90.22 Neigh | 0.73147 | 0.73147 | 0.73147 | 0.0 | 4.26 Comm | 0.20778 | 0.20778 | 0.20778 | 0.0 | 1.21 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.7376 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 2027097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027097 -348.39659 -348.39659 -7.1192569 -439.60452 441.28386 -23.037106 -348.39659 0 2027100 -348.39676 -348.39676 11.838282 6.7564194 23.318243 5.4401828 -348.39676 0 2027200 -348.39679 -348.39679 2.2982435 1.5486801 1.8140593 3.5319912 -348.39679 0 2027300 -348.39679 -348.39679 1.8002284 1.5034734 1.2347601 2.6624517 -348.39679 0 2027400 -348.39679 -348.39679 -1.2794929 -1.6554868 -0.65241134 -1.5305807 -348.39679 0 2027500 -348.39679 -348.39679 0.27550999 0.42918986 0.39595355 0.0013865524 -348.39679 0 2027600 -348.39679 -348.39679 -0.022141503 -0.015900154 -0.00054585074 -0.049978504 -348.39679 0 2027700 -348.39679 -348.39679 0.003695817 0.0085416224 0.0013639186 0.00118191 -348.39679 0 2027800 -348.39679 -348.39679 -0.0097237161 0.0046535378 0.043098665 -0.076923351 -348.39679 0 2027900 -348.39679 -348.39679 -0.0035884992 -0.0033230513 -0.0033850636 -0.0040573828 -348.39679 0 2028000 -348.39679 -348.39679 -0.0073654332 -0.0088570578 -0.0049561396 -0.0082831023 -348.39679 0 2028100 -348.39679 -348.39679 -0.00079269031 -0.0007947948 -0.001053164 -0.00053011213 -348.39679 0 2028200 -348.39679 -348.39679 3.1548587e-07 -7.0921516e-05 4.5188e-05 2.6679974e-05 -348.39679 0 2028285 -348.39679 -348.39679 -5.2699169e-09 2.7528055e-09 -1.6561614e-08 -2.0009421e-09 -348.39679 0 Loop time of 41.1194 on 1 procs for 1188 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 = -348.396585059 -348.396794356 -348.396794356 Force two-norm initial, final = 0.762969 6.50271e-11 Force max component initial, final = 0.539834 2.02535e-11 Final line search alpha, max atom move = 1 2.02535e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.245 | 38.245 | 38.245 | 0.0 | 93.01 Neigh | 0.47035 | 0.47035 | 0.47035 | 0.0 | 1.14 Comm | 0.5089 | 0.5089 | 0.5089 | 0.0 | 1.24 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0027735 | 0.0027735 | 0.0027735 | 0.0 | 0.01 Other | | 1.892 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2028285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028285 -348.36842 -348.36842 46.807029 -493.30801 445.10153 188.62757 -348.36842 0 2028300 -348.36883 -348.36883 16.248875 27.624621 3.5985899 17.523414 -348.36883 0 2028400 -348.36887 -348.36887 -0.23998009 -1.7544093 -0.36481487 1.3992839 -348.36887 0 2028500 -348.36887 -348.36887 0.06819966 0.26501869 0.21239416 -0.27281387 -348.36887 0 2028600 -348.36887 -348.36887 -0.21630819 -0.49594846 -0.51381926 0.36084315 -348.36887 0 2028700 -348.36887 -348.36887 -0.037173748 -0.049598734 -0.072268955 0.010346446 -348.36887 0 2028800 -348.36887 -348.36887 -0.031543276 0.012192031 0.047760726 -0.15458259 -348.36887 0 2028900 -348.36887 -348.36887 -0.00017617611 0.014674498 0.018720109 -0.033923135 -348.36887 0 2029000 -348.36887 -348.36887 0.0036968952 -5.8267398e-05 0.0072164893 0.0039324635 -348.36887 0 2029100 -348.36887 -348.36887 -0.0023310562 -0.0030881888 -0.0010230045 -0.0028819753 -348.36887 0 2029200 -348.36887 -348.36887 0.00056093038 0.0019363054 -0.0018218418 0.0015683275 -348.36887 0 2029296 -348.36887 -348.36887 0.0010016769 -0.0033830786 0.0022095858 0.0041785233 -348.36887 0 Loop time of 34.8548 on 1 procs for 1011 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 = -348.368421408 -348.368869117 -348.368869117 Force two-norm initial, final = 0.847953 8.94997e-06 Force max component initial, final = 0.603472 5.11143e-06 Final line search alpha, max atom move = 1 5.11143e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.099 | 32.099 | 32.099 | 0.0 | 92.09 Neigh | 0.45989 | 0.45989 | 0.45989 | 0.0 | 1.32 Comm | 0.59039 | 0.59039 | 0.59039 | 0.0 | 1.69 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.01 Other | | 1.703 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2029296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029296 -348.40246 -348.40246 -52.719733 0.83654267 59.41846 -218.4142 -348.40246 0 2029300 -348.40266 -348.40266 111.71528 219.15372 73.591904 42.400208 -348.40266 0 2029400 -348.40279 -348.40279 -5.3774968 0.50930006 -7.6131165 -9.028674 -348.40279 0 2029500 -348.4028 -348.4028 -0.78689083 -1.5953215 -1.885118 1.119767 -348.4028 0 2029600 -348.4028 -348.4028 0.25256265 -0.33972812 -0.25433298 1.351749 -348.4028 0 2029700 -348.4028 -348.4028 -0.210817 0.26803848 0.49400141 -1.3944909 -348.4028 0 2029800 -348.4028 -348.4028 -0.04867945 -0.2425234 -0.0072834312 0.10376849 -348.4028 0 2029900 -348.4028 -348.4028 0.0073365882 0.0058040432 0.0061720207 0.010033701 -348.4028 0 2030000 -348.4028 -348.4028 0.00027367183 -0.0023359884 0.0062768688 -0.0031198648 -348.4028 0 2030100 -348.4028 -348.4028 4.3382117e-08 1.7794713e-08 6.6376393e-08 4.5975246e-08 -348.4028 0 2030200 -348.4028 -348.4028 8.4125672e-09 2.7972958e-08 1.2146838e-08 -1.4882094e-08 -348.4028 0 2030203 -348.4028 -348.4028 2.8766187e-08 7.3185954e-09 8.491831e-08 -5.9383432e-09 -348.4028 0 Loop time of 31.5333 on 1 procs for 907 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 = -348.402463216 -348.402799373 -348.402799373 Force two-norm initial, final = 0.288645 1.05243e-10 Force max component initial, final = 0.267202 1.03875e-10 Final line search alpha, max atom move = 1 1.03875e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.884 | 28.884 | 28.884 | 0.0 | 91.60 Neigh | 0.51985 | 0.51985 | 0.51985 | 0.0 | 1.65 Comm | 0.60881 | 0.60881 | 0.60881 | 0.0 | 1.93 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0023644 | 0.0023644 | 0.0023644 | 0.0 | 0.01 Other | | 1.518 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2030203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030203 -348.35686 -348.35686 71.34867 -521.68423 441.54687 294.18337 -348.35686 0 2030300 -348.35765 -348.35765 -15.563076 -12.400989 -16.052063 -18.236175 -348.35765 0 2030400 -348.35766 -348.35766 -0.048644482 0.74443408 -0.45488858 -0.43547895 -348.35766 0 2030500 -348.35766 -348.35766 0.15316151 0.10534051 0.13956841 0.2145756 -348.35766 0 2030600 -348.35766 -348.35766 -0.021062617 -0.022236925 -0.014811395 -0.026139532 -348.35766 0 2030700 -348.35766 -348.35766 -0.0039232773 -0.0085559383 -0.0078659941 0.0046521007 -348.35766 0 2030800 -348.35766 -348.35766 -0.00059206587 -0.0017902644 -0.00055877564 0.00057284246 -348.35766 0 2030900 -348.35766 -348.35766 1.5047423e-05 -2.0825875e-05 -3.0267029e-05 9.6235174e-05 -348.35766 0 2030983 -348.35766 -348.35766 -1.3323808e-09 -1.3673755e-09 -8.3538837e-10 -1.7943786e-09 -348.35766 0 Loop time of 27.7814 on 1 procs for 780 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 = -348.356862641 -348.357655555 -348.357655555 Force two-norm initial, final = 0.917022 1.22266e-11 Force max component initial, final = 0.638181 3.03155e-12 Final line search alpha, max atom move = 1 3.03155e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.095 | 25.095 | 25.095 | 0.0 | 90.33 Neigh | 1.0477 | 1.0477 | 1.0477 | 0.0 | 3.77 Comm | 0.47998 | 0.47998 | 0.47998 | 0.0 | 1.73 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0018134 | 0.0018134 | 0.0018134 | 0.0 | 0.01 Other | | 1.156 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2030983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030983 -348.2987 -348.2987 98.480521 -496.97935 403.21566 389.20525 -348.2987 0 2031000 -348.29969 -348.29969 -1.5208874 0.13179435 -24.472375 19.777919 -348.29969 0 2031100 -348.29983 -348.29983 0.98240388 2.1881821 3.3129464 -2.5539168 -348.29983 0 2031200 -348.29983 -348.29983 -0.43649966 0.94260123 -0.19598809 -2.0561121 -348.29983 0 2031300 -348.29983 -348.29983 -0.27974422 -0.24306116 0.032793185 -0.62896469 -348.29983 0 2031400 -348.29983 -348.29983 0.005515647 0.091586885 -0.036834987 -0.038204957 -348.29983 0 2031500 -348.29983 -348.29983 -5.5054369e-06 0.0012670912 0.00020662445 -0.001490232 -348.29983 0 2031600 -348.29983 -348.29983 0.0024919245 -0.00079696614 0.0037248315 0.0045479082 -348.29983 0 2031700 -348.29983 -348.29983 2.3977066e-05 -6.3554596e-06 5.6675372e-05 2.1611285e-05 -348.29983 0 2031797 -348.29983 -348.29983 6.8696769e-08 1.7243381e-07 -8.4720418e-09 4.2128541e-08 -348.29983 0 Loop time of 28.335 on 1 procs for 814 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 = -348.298695692 -348.299833976 -348.299833976 Force two-norm initial, final = 0.927329 2.18371e-10 Force max component initial, final = 0.608002 2.11048e-10 Final line search alpha, max atom move = 1 2.11048e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.898 | 25.898 | 25.898 | 0.0 | 91.40 Neigh | 0.58214 | 0.58214 | 0.58214 | 0.0 | 2.05 Comm | 0.47606 | 0.47606 | 0.47606 | 0.0 | 1.68 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.01 Other | | 1.377 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 2031797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031797 -348.23788 -348.23788 101.59146 -445.00238 343.88948 405.88727 -348.23788 0 2031800 -348.23815 -348.23815 -64.592792 -76.177247 -270.04812 152.44699 -348.23815 0 2031900 -348.23907 -348.23907 -1.3848354 -2.1415716 -2.6615286 0.64859379 -348.23907 0 2032000 -348.23907 -348.23907 -0.35855673 -1.1037276 0.70107737 -0.67301992 -348.23907 0 2032100 -348.23907 -348.23907 -0.14971799 0.30444284 0.19220104 -0.94579784 -348.23907 0 2032200 -348.23907 -348.23907 -0.017698591 -0.052904454 -0.01880228 0.018610961 -348.23907 0 2032219 -348.23907 -348.23907 -0.0091860961 0.0094541403 -0.03211222 -0.0049002087 -348.23907 0 Loop time of 14.9776 on 1 procs for 422 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 = -348.237884394 -348.239069684 -348.239069684 Force two-norm initial, final = 0.86159 6.1874e-05 Force max component initial, final = 0.544465 3.92855e-05 Final line search alpha, max atom move = 1 3.92855e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.352 | 13.352 | 13.352 | 0.0 | 89.14 Neigh | 0.59728 | 0.59728 | 0.59728 | 0.0 | 3.99 Comm | 0.35323 | 0.35323 | 0.35323 | 0.0 | 2.36 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.01 Other | | 0.6743 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 2032219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032219 -348.18249 -348.18249 93.049329 -368.63427 276.91815 370.8641 -348.18249 0 2032300 -348.18343 -348.18343 5.0070762 7.3665994 -6.21615 13.870779 -348.18343 0 2032400 -348.18345 -348.18345 -0.45673892 -0.059788511 -1.1680076 -0.1424207 -348.18345 0 2032500 -348.18345 -348.18345 0.17987321 0.40078569 1.1179382 -0.97910424 -348.18345 0 2032600 -348.18345 -348.18345 0.080070724 -0.026763722 0.097604075 0.16937182 -348.18345 0 2032700 -348.18345 -348.18345 -0.030168326 0.045675239 -0.11192247 -0.024257752 -348.18345 0 2032800 -348.18345 -348.18345 -0.00046645657 0.0023386661 -0.0035952349 -0.00014280089 -348.18345 0 2032804 -348.18345 -348.18345 -0.00010080319 2.8567806e-05 -0.00024746315 -8.3514225e-05 -348.18345 0 Loop time of 19.6221 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.182485187 -348.183449829 -348.183449829 Force two-norm initial, final = 0.736782 7.65952e-07 Force max component initial, final = 0.453803 3.02786e-07 Final line search alpha, max atom move = 1 3.02786e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 91.11 Neigh | 0.5936 | 0.5936 | 0.5936 | 0.0 | 3.03 Comm | 0.31353 | 0.31353 | 0.31353 | 0.0 | 1.60 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.8354 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52115 ave 52115 max 52115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52115 Ave neighs/atom = 449.267 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 : 2032804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032804 -348.13845 -348.13845 76.244642 -275.71375 203.86164 300.58603 -348.13845 0 2032900 -348.13906 -348.13906 -2.9469149 -2.7104128 -3.5119187 -2.6184132 -348.13906 0 2033000 -348.13906 -348.13906 -0.29042719 -1.6628009 1.0463336 -0.25481428 -348.13906 0 2033100 -348.13906 -348.13906 -0.12397883 -0.16678287 -0.26335947 0.058205866 -348.13906 0 2033200 -348.13906 -348.13906 0.0074493193 0.03811716 -0.038353469 0.022584267 -348.13906 0 2033300 -348.13906 -348.13906 0.011960912 0.073425905 -0.080266145 0.042722975 -348.13906 0 2033400 -348.13906 -348.13906 -0.026381706 -0.059181157 0.0082563487 -0.028220311 -348.13906 0 2033500 -348.13906 -348.13906 0.0073820467 0.011697243 -0.0013640974 0.011812994 -348.13906 0 2033600 -348.13906 -348.13906 0.0060546196 0.006176342 0.0091954425 0.0027920743 -348.13906 0 2033700 -348.13906 -348.13906 -0.00053366619 0.00012192689 -0.00017087738 -0.0015520481 -348.13906 0 2033800 -348.13906 -348.13906 6.362455e-05 -8.7735206e-05 -1.1608343e-05 0.0002902172 -348.13906 0 2033819 -348.13906 -348.13906 -7.4297867e-05 1.9813817e-05 -4.1283586e-05 -0.00020142383 -348.13906 0 Loop time of 33.3189 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138447135 -348.139061568 -348.139061568 Force two-norm initial, final = 0.568591 3.07253e-07 Force max component initial, final = 0.367844 2.46475e-07 Final line search alpha, max atom move = 1 2.46475e-07 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.815 | 30.815 | 30.815 | 0.0 | 92.48 Neigh | 0.55582 | 0.55582 | 0.55582 | 0.0 | 1.67 Comm | 0.60896 | 0.60896 | 0.60896 | 0.0 | 1.83 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0022981 | 0.0022981 | 0.0022981 | 0.0 | 0.01 Other | | 1.336 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2033819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033819 -348.1098 -348.1098 49.097098 -173.58684 125.5608 195.31734 -348.1098 0 2033900 -348.11006 -348.11006 -2.3057024 -3.0202693 -2.0179937 -1.878844 -348.11006 0 2034000 -348.11007 -348.11007 -0.3079583 -0.060135243 0.32052222 -1.1842619 -348.11007 0 2034100 -348.11007 -348.11007 -0.20922031 -0.39473493 -0.10348917 -0.12943683 -348.11007 0 2034200 -348.11007 -348.11007 -0.046140914 -0.11131433 -0.056564784 0.029456372 -348.11007 0 2034300 -348.11007 -348.11007 0.057872913 0.033818745 0.041097235 0.09870276 -348.11007 0 2034400 -348.11007 -348.11007 0.0013645264 0.0098925127 0.0032820762 -0.0090810096 -348.11007 0 2034500 -348.11007 -348.11007 -0.004430459 -0.004540324 -0.0061785189 -0.0025725342 -348.11007 0 2034600 -348.11007 -348.11007 -1.6868889e-07 -7.9956678e-07 2.2054712e-07 7.2952987e-08 -348.11007 0 2034700 -348.11007 -348.11007 3.1146364e-09 -3.7990577e-09 1.0918665e-08 2.2243022e-09 -348.11007 0 2034792 -348.11007 -348.11007 -5.4145646e-10 1.5942661e-09 1.7445765e-09 -4.963212e-09 -348.11007 0 Loop time of 31.7697 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.109803756 -348.110065735 -348.110065735 Force two-norm initial, final = 0.36197 7.02375e-12 Force max component initial, final = 0.239036 6.07391e-12 Final line search alpha, max atom move = 1 6.07391e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.762 | 29.762 | 29.762 | 0.0 | 93.68 Neigh | 0.25465 | 0.25465 | 0.25465 | 0.0 | 0.80 Comm | 0.49263 | 0.49263 | 0.49263 | 0.0 | 1.55 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.01 Other | | 1.258 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2034792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034792 -348.09889 -348.09889 18.242602 -65.73751 46.315767 74.14955 -348.09889 0 2034800 -348.09892 -348.09892 14.782339 5.2696881 -9.8996357 48.976964 -348.09892 0 2034900 -348.09893 -348.09893 0.94379573 1.896339 1.4118803 -0.47683206 -348.09893 0 2035000 -348.09893 -348.09893 0.042504114 0.81214578 0.71219561 -1.396829 -348.09893 0 2035100 -348.09893 -348.09893 0.29591055 1.0717278 0.21023629 -0.39423243 -348.09893 0 2035200 -348.09893 -348.09893 -0.0085535947 0.03786678 0.029073114 -0.092600678 -348.09893 0 2035300 -348.09893 -348.09893 0.0061117938 -0.021107648 -0.016979235 0.056422265 -348.09893 0 2035319 -348.09893 -348.09893 -0.013257225 0.019484873 0.029905201 -0.08916175 -348.09893 0 Loop time of 17.3833 on 1 procs for 527 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.098888263 -348.098933607 -348.098933607 Force two-norm initial, final = 0.137193 0.000121579 Force max component initial, final = 0.0907513 0.000109123 Final line search alpha, max atom move = 1 0.000109123 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 93.58 Neigh | 0.10833 | 0.10833 | 0.10833 | 0.0 | 0.62 Comm | 0.24214 | 0.24214 | 0.24214 | 0.0 | 1.39 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.01 Other | | 0.7636 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2035319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035319 -348.1066 -348.1066 -12.890447 45.150089 -32.247034 -51.574395 -348.1066 0 2035400 -348.10662 -348.10662 1.6735765 3.4645072 2.6973915 -1.1411691 -348.10662 0 2035500 -348.10662 -348.10662 0.67316048 0.93114321 -0.064601877 1.1529401 -348.10662 0 2035600 -348.10662 -348.10662 -0.47384319 -0.43695667 -0.8894117 -0.095161208 -348.10662 0 2035700 -348.10662 -348.10662 0.032101121 0.07605294 0.075727348 -0.055476925 -348.10662 0 2035800 -348.10662 -348.10662 0.0027515611 0.011566705 -0.0013202977 -0.0019917238 -348.10662 0 2035887 -348.10662 -348.10662 -0.00021961758 -0.00048592302 5.0195334e-05 -0.00022312504 -348.10662 0 Loop time of 18.5867 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.106597395 -348.106622475 -348.106622475 Force two-norm initial, final = 0.095322 1.10586e-06 Force max component initial, final = 0.0631229 5.94706e-07 Final line search alpha, max atom move = 1 5.94706e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 93.86 Neigh | 0.10585 | 0.10585 | 0.10585 | 0.0 | 0.57 Comm | 0.32692 | 0.32692 | 0.32692 | 0.0 | 1.76 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.01 Other | | 0.7078 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52125 ave 52125 max 52125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52125 Ave neighs/atom = 449.353 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 : 2035887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035887 -348.1323 -348.1323 -43.318447 151.3721 -109.43459 -171.89285 -348.1323 0 2035900 -348.13247 -348.13247 2.2752673 7.7464306 -5.050065 4.1294364 -348.13247 0 2036000 -348.13251 -348.13251 -0.29005246 -1.9037978 -0.98708121 2.0207216 -348.13251 0 2036100 -348.13251 -348.13251 1.4193984 2.1962544 1.4431767 0.61876402 -348.13251 0 2036200 -348.13251 -348.13251 -0.28951753 -0.27541232 -0.96609919 0.37295892 -348.13251 0 2036300 -348.13251 -348.13251 0.22133873 -0.22631922 0.95795779 -0.067622359 -348.13251 0 2036400 -348.13251 -348.13251 -0.023907781 -0.03193748 -7.8078685e-05 -0.039707783 -348.13251 0 2036500 -348.13251 -348.13251 0.0020020268 -0.0028500626 0.0077205919 0.0011355512 -348.13251 0 2036570 -348.13251 -348.13251 0.0006036508 -0.0012650375 0.001680062 0.0013959279 -348.13251 0 Loop time of 22.5605 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.132303195 -348.132507957 -348.132507957 Force two-norm initial, final = 0.316937 3.09633e-06 Force max component initial, final = 0.21038 2.05626e-06 Final line search alpha, max atom move = 1 2.05626e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.723 | 20.723 | 20.723 | 0.0 | 91.85 Neigh | 0.37288 | 0.37288 | 0.37288 | 0.0 | 1.65 Comm | 0.31854 | 0.31854 | 0.31854 | 0.0 | 1.41 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0015299 | 0.0015299 | 0.0015299 | 0.0 | 0.01 Other | | 1.144 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52181 ave 52181 max 52181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52181 Ave neighs/atom = 449.836 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 : 2036570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036570 -348.17391 -348.17391 -69.956578 251.0752 -184.24759 -276.69735 -348.17391 0 2036600 -348.1744 -348.1744 11.067038 21.142996 -0.69920549 12.757323 -348.1744 0 2036700 -348.17443 -348.17443 -0.80812976 -0.74052194 0.0047531075 -1.6886204 -348.17443 0 2036800 -348.17443 -348.17443 -0.34764818 -1.7593349 -0.27887945 0.99526981 -348.17443 0 2036900 -348.17443 -348.17443 -0.27947848 -0.35494843 0.048305197 -0.5317922 -348.17443 0 2037000 -348.17443 -348.17443 0.0019628958 -0.35531009 0.079211875 0.2819869 -348.17443 0 2037083 -348.17443 -348.17443 0.028621045 0.012806206 0.033345794 0.039711135 -348.17443 0 Loop time of 17.1921 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.173906836 -348.174434947 -348.174434947 Force two-norm initial, final = 0.519545 6.76157e-05 Force max component initial, final = 0.338635 4.86032e-05 Final line search alpha, max atom move = 1 4.86032e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 90.20 Neigh | 0.62206 | 0.62206 | 0.62206 | 0.0 | 3.62 Comm | 0.24458 | 0.24458 | 0.24458 | 0.0 | 1.42 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.8166 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 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 : 2037083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037083 -348.22769 -348.22769 -89.303343 341.25485 -255.75115 -353.41372 -348.22769 0 2037100 -348.22844 -348.22844 -6.4228148 -10.303796 4.830398 -13.795046 -348.22844 0 2037200 -348.22857 -348.22857 -6.6178692 5.4013805 -26.494416 1.2394281 -348.22857 0 2037300 -348.22858 -348.22858 -0.015865208 -0.087353136 0.24304181 -0.2032843 -348.22858 0 2037393 -348.22858 -348.22858 0.022095747 0.0076849613 0.04235991 0.01624237 -348.22858 0 Loop time of 10.655 on 1 procs for 310 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.227686776 -348.228575468 -348.228575468 Force two-norm initial, final = 0.689802 7.21788e-05 Force max component initial, final = 0.432494 5.1842e-05 Final line search alpha, max atom move = 1 5.1842e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4044 | 9.4044 | 9.4044 | 0.0 | 88.26 Neigh | 0.63574 | 0.63574 | 0.63574 | 0.0 | 5.97 Comm | 0.17112 | 0.17112 | 0.17112 | 0.0 | 1.61 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.01 Other | | 0.4429 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037393 -348.28806 -348.28806 -100.5337 417.03671 -321.79689 -396.84092 -348.28806 0 2037400 -348.28885 -348.28885 23.58333 34.998091 42.431281 -6.6793804 -348.28885 0 2037500 -348.2892 -348.2892 -0.92819425 -1.4174809 -1.719173 0.35207112 -348.2892 0 2037600 -348.2892 -348.2892 -0.26986913 -0.25528949 -0.83739956 0.28308167 -348.2892 0 2037700 -348.2892 -348.2892 0.061012526 0.24710929 -0.080278011 0.016206295 -348.2892 0 2037800 -348.2892 -348.2892 0.017197129 0.028819368 0.020579353 0.0021926666 -348.2892 0 2037900 -348.2892 -348.2892 -0.034168146 -0.020162488 -0.018778047 -0.063563904 -348.2892 0 2037905 -348.2892 -348.2892 0.038720298 0.03529744 0.042032171 0.038831284 -348.2892 0 Loop time of 17.3513 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.288063171 -348.289201074 -348.289201074 Force two-norm initial, final = 0.819601 8.27064e-05 Force max component initial, final = 0.510311 5.1438e-05 Final line search alpha, max atom move = 1 5.1438e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 91.36 Neigh | 0.63667 | 0.63667 | 0.63667 | 0.0 | 3.67 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 0.99 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.6882 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 2037905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037905 -348.34748 -348.34748 -95.860165 474.18851 -378.03828 -383.73073 -348.34748 0 2038000 -348.34861 -348.34861 0.96688495 1.8886112 4.3134252 -3.3013815 -348.34861 0 2038100 -348.34862 -348.34862 -0.048167717 0.38300419 -0.1802196 -0.34728774 -348.34862 0 2038200 -348.34862 -348.34862 -0.26108152 0.28799974 -0.63039061 -0.44085369 -348.34862 0 2038300 -348.34862 -348.34862 -7.7194561e-05 0.00090058503 -0.0013343586 0.00020218989 -348.34862 0 2038400 -348.34862 -348.34862 -1.0618792e-06 4.2668702e-06 2.46439e-06 -9.9168978e-06 -348.34862 0 2038500 -348.34862 -348.34862 -3.0760643e-08 -1.1474836e-07 -1.7266295e-07 1.9512938e-07 -348.34862 0 2038600 -348.34862 -348.34862 -9.1207765e-09 -3.278735e-08 -1.3421796e-09 6.7672001e-09 -348.34862 0 2038635 -348.34862 -348.34862 1.1948443e-09 -3.788984e-10 4.7114163e-09 -7.479851e-10 -348.34862 0 Loop time of 24.4742 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.347477196 -348.348616597 -348.348616597 Force two-norm initial, final = 0.889165 7.7162e-12 Force max component initial, final = 0.580185 5.76544e-12 Final line search alpha, max atom move = 1 5.76544e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.155 | 22.155 | 22.155 | 0.0 | 90.53 Neigh | 0.75563 | 0.75563 | 0.75563 | 0.0 | 3.09 Comm | 0.3549 | 0.3549 | 0.3549 | 0.0 | 1.45 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.022021 | 0.022021 | 0.022021 | 0.0 | 0.09 Other | | 1.186 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 2038635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038635 -348.39647 -348.39647 -76.054644 503.16681 -422.84981 -308.48093 -348.39647 0 2038700 -348.3973 -348.3973 0.25792363 -17.388317 -5.8659422 24.02803 -348.3973 0 2038800 -348.39732 -348.39732 0.23199856 -0.13033666 1.0340797 -0.20774738 -348.39732 0 2038900 -348.39732 -348.39732 -0.029851556 -0.13558016 0.052941927 -0.0069164347 -348.39732 0 2039000 -348.39732 -348.39732 -0.041807598 0.10293843 -0.052055325 -0.1763059 -348.39732 0 2039094 -348.39732 -348.39732 0.040344993 0.05266831 0.064549497 0.0038171711 -348.39732 0 Loop time of 15.5936 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.396467076 -348.397323805 -348.397323805 Force two-norm initial, final = 0.895721 0.000104794 Force max component initial, final = 0.61558 7.8988e-05 Final line search alpha, max atom move = 1 7.8988e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.041 | 14.041 | 14.041 | 0.0 | 90.05 Neigh | 0.62223 | 0.62223 | 0.62223 | 0.0 | 3.99 Comm | 0.44589 | 0.44589 | 0.44589 | 0.0 | 2.86 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.4829 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 2039094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039094 -348.42437 -348.42437 -44.032566 498.26214 -452.41304 -177.9468 -348.42437 0 2039100 -348.42472 -348.42472 -29.911099 0.98824967 -39.002722 -51.718823 -348.42472 0 2039200 -348.4248 -348.4248 -6.7821342 -8.2363788 -11.313399 -0.79662515 -348.4248 0 2039300 -348.4248 -348.4248 0.25138979 0.86482715 0.056386478 -0.16704426 -348.4248 0 2039400 -348.4248 -348.4248 0.37649509 0.094674425 0.46720304 0.56760782 -348.4248 0 2039500 -348.4248 -348.4248 -0.039322878 -0.00770256 -0.083892649 -0.026373426 -348.4248 0 2039600 -348.4248 -348.4248 -0.011435298 0.020712558 -0.010859373 -0.04415908 -348.4248 0 2039700 -348.4248 -348.4248 -0.0051396351 -0.0058410714 -1.2532777e-05 -0.0095653011 -348.4248 0 2039800 -348.4248 -348.4248 0.00090845163 0.00095870356 0.00099659646 0.00077005486 -348.4248 0 2039900 -348.4248 -348.4248 1.1737441e-07 1.0463659e-07 1.5244705e-07 9.5039583e-08 -348.4248 0 Loop time of 26.743 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.424365863 -348.424801716 -348.424801716 Force two-norm initial, final = 0.854278 3.19201e-10 Force max component initial, final = 0.609533 1.86545e-10 Final line search alpha, max atom move = 1 1.86545e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.551 | 24.551 | 24.551 | 0.0 | 91.80 Neigh | 0.52437 | 0.52437 | 0.52437 | 0.0 | 1.96 Comm | 0.3927 | 0.3927 | 0.3927 | 0.0 | 1.47 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.00 Modify | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.08 Other | | 1.252 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 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 : 2039900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039900 -348.42076 -348.42076 6.7886241 457.03209 -462.4394 25.773182 -348.42076 0 2040000 -348.42098 -348.42098 -0.88229702 -0.77520984 -0.59203576 -1.2796455 -348.42098 0 2040100 -348.42098 -348.42098 -0.075503942 -0.61459479 -0.93340169 1.3214847 -348.42098 0 2040200 -348.42098 -348.42098 -0.67179094 -1.2650935 -0.48051965 -0.26975967 -348.42098 0 2040300 -348.42098 -348.42098 -0.36974063 0.52898146 -0.93869753 -0.69950582 -348.42098 0 2040400 -348.42098 -348.42098 -0.058486543 -0.091696106 -0.074317063 -0.0094464606 -348.42098 0 2040415 -348.42098 -348.42098 0.016867544 0.026120674 -0.012452923 0.036934881 -348.42098 0 Loop time of 16.6081 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.420758141 -348.420983753 -348.420983753 Force two-norm initial, final = 0.796398 0.000106356 Force max component initial, final = 0.565685 4.51809e-05 Final line search alpha, max atom move = 1 4.51809e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.55 | 15.55 | 15.55 | 0.0 | 93.63 Neigh | 0.056775 | 0.056775 | 0.056775 | 0.0 | 0.34 Comm | 0.23152 | 0.23152 | 0.23152 | 0.0 | 1.39 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.01 Other | | 0.7681 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040415 -348.37762 -348.37762 70.410217 378.57563 -451.73134 284.38637 -348.37762 0 2040500 -348.37833 -348.37833 -0.1887111 23.071554 -11.410172 -12.227516 -348.37833 0 2040600 -348.37834 -348.37834 -1.6498691 -4.0647493 -0.22595294 -0.65890519 -348.37834 0 2040700 -348.37834 -348.37834 -0.40247672 -3.9064903 2.8558388 -0.15677866 -348.37834 0 2040800 -348.37834 -348.37834 -0.041848439 -0.25765847 0.22725398 -0.095140817 -348.37834 0 2040900 -348.37834 -348.37834 0.028169993 0.098656664 -0.15722668 0.14308 -348.37834 0 2041000 -348.37834 -348.37834 -0.0040976604 0.012052821 0.023487476 -0.047833278 -348.37834 0 2041100 -348.37834 -348.37834 -0.043577149 -0.092541446 -0.1097204 0.071530403 -348.37834 0 2041200 -348.37834 -348.37834 -0.003410373 0.011533927 -0.0067343303 -0.015030715 -348.37834 0 2041268 -348.37834 -348.37834 0.0009541196 0.0037526148 -0.003705341 0.002815085 -348.37834 0 Loop time of 28.0376 on 1 procs for 853 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.377621734 -348.378344921 -348.378344921 Force two-norm initial, final = 0.807831 8.24898e-06 Force max component initial, final = 0.55259 4.5896e-06 Final line search alpha, max atom move = 1 4.5896e-06 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.934 | 25.934 | 25.934 | 0.0 | 92.50 Neigh | 0.55327 | 0.55327 | 0.55327 | 0.0 | 1.97 Comm | 0.29418 | 0.29418 | 0.29418 | 0.0 | 1.05 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.001889 | 0.001889 | 0.001889 | 0.0 | 0.01 Other | | 1.254 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 2041268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041268 -348.29167 -348.29167 139.71974 269.85388 -420.06789 569.37324 -348.29167 0 2041300 -348.29378 -348.29378 -11.411943 -14.028405 -29.975092 9.7676687 -348.29378 0 2041400 -348.29391 -348.29391 1.6416335 3.7032142 -1.8144991 3.0361854 -348.29391 0 2041500 -348.29391 -348.29391 0.84454294 -0.89155301 0.11378684 3.311395 -348.29391 0 2041600 -348.29391 -348.29391 0.27173431 0.33601195 0.21253325 0.26665773 -348.29391 0 2041700 -348.29391 -348.29391 0.11906209 0.06860951 -0.07216013 0.36073688 -348.29391 0 2041800 -348.29391 -348.29391 0.0085129924 0.0063404176 -0.0015101579 0.020708717 -348.29391 0 2041900 -348.29391 -348.29391 0.0043930406 0.0069517392 0.0050151345 0.001212248 -348.29391 0 2042000 -348.29391 -348.29391 0.00011499565 0.0026277826 -0.0023602475 7.7451824e-05 -348.29391 0 2042010 -348.29391 -348.29391 -5.878771e-06 0.0014868458 -0.0013954977 -0.00010898444 -348.29391 0 Loop time of 24.5625 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 = -348.291665621 -348.293913027 -348.293913027 Force two-norm initial, final = 0.950367 2.51931e-06 Force max component initial, final = 0.696547 1.81892e-06 Final line search alpha, max atom move = 1 1.81892e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.531 | 22.531 | 22.531 | 0.0 | 91.73 Neigh | 0.69842 | 0.69842 | 0.69842 | 0.0 | 2.84 Comm | 0.28535 | 0.28535 | 0.28535 | 0.0 | 1.16 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.01 Other | | 1.045 | | | 4.26 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: 52221 ave 52221 max 52221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52221 Ave neighs/atom = 450.181 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 : 2042010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042010 -348.16555 -348.16555 209.03055 141.83176 -372.77078 858.03067 -348.16555 0 2042100 -348.17019 -348.17019 -1.5374947 11.331244 -16.144546 0.20081837 -348.17019 0 2042200 -348.17023 -348.17023 0.31072998 -1.1202414 3.1464574 -1.094026 -348.17023 0 2042300 -348.17023 -348.17023 0.9379081 1.4033519 0.35979117 1.0505812 -348.17023 0 2042400 -348.17023 -348.17023 -0.30128579 -0.19456428 -0.24763026 -0.46166283 -348.17023 0 2042500 -348.17023 -348.17023 -0.0040425384 0.001082925 -0.0079810086 -0.0052295316 -348.17023 0 2042600 -348.17023 -348.17023 0.00080878934 -0.00021253971 0.00038073702 0.0022581707 -348.17023 0 2042635 -348.17023 -348.17023 1.816981e-05 1.6161445e-05 1.3963531e-05 2.4384452e-05 -348.17023 0 Loop time of 20.9986 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 = -348.165550271 -348.170226661 -348.170226661 Force two-norm initial, final = 1.19951 4.69153e-08 Force max component initial, final = 1.04982 2.98295e-08 Final line search alpha, max atom move = 1 2.98295e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.927 | 18.927 | 18.927 | 0.0 | 90.13 Neigh | 0.79447 | 0.79447 | 0.79447 | 0.0 | 3.78 Comm | 0.39079 | 0.39079 | 0.39079 | 0.0 | 1.86 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0014021 | 0.0014021 | 0.0014021 | 0.0 | 0.01 Other | | 0.8851 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042635 -348.00726 -348.00726 267.95565 10.828996 -316.63355 1109.6715 -348.00726 0 2042700 -348.01453 -348.01453 -23.97989 -7.6708368 5.871143 -70.139977 -348.01453 0 2042800 -348.01468 -348.01468 0.21411237 1.6817693 -0.82743538 -0.21199683 -348.01468 0 2042900 -348.01468 -348.01468 -0.62468712 -1.2115356 -0.28149211 -0.38103368 -348.01468 0 2043000 -348.01468 -348.01468 -0.24727675 -0.74586636 -0.1152836 0.1193197 -348.01468 0 2043100 -348.01468 -348.01468 0.38214937 0.42032922 0.15134708 0.57477183 -348.01468 0 2043200 -348.01468 -348.01468 -0.14744754 -0.17004871 -0.2163537 -0.055940195 -348.01468 0 2043238 -348.01468 -348.01468 0.1039542 0.12357023 0.13171206 0.056580323 -348.01468 0 Loop time of 20.6333 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.007259229 -348.01468027 -348.01468027 Force two-norm initial, final = 1.46795 0.000233393 Force max component initial, final = 1.35799 0.000161255 Final line search alpha, max atom move = 1 0.000161255 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.609 | 18.609 | 18.609 | 0.0 | 90.19 Neigh | 0.87604 | 0.87604 | 0.87604 | 0.0 | 4.25 Comm | 0.26196 | 0.26196 | 0.26196 | 0.0 | 1.27 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.11 Other | | 0.8643 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043238 -347.82791 -347.82791 309.36059 -108.18011 -258.5314 1294.7933 -347.82791 0 2043300 -347.83749 -347.83749 -6.485574 -12.136569 -8.5074329 1.1872796 -347.83749 0 2043400 -347.83761 -347.83761 -6.5093577 -3.8401297 -9.9538105 -5.7341328 -347.83761 0 2043500 -347.83761 -347.83761 0.33990504 -2.3015884 -0.049744763 3.3710482 -347.83761 0 2043600 -347.83761 -347.83761 1.3538447 2.3472025 -1.8834377 3.5977691 -347.83761 0 2043700 -347.83761 -347.83761 -0.014601129 -0.019845329 0.079237336 -0.10319539 -347.83761 0 2043800 -347.83761 -347.83761 0.061511705 0.081949779 0.089614533 0.012970804 -347.83761 0 2043900 -347.83761 -347.83761 0.043765874 0.061855566 0.07023441 -0.00079235221 -347.83761 0 2044000 -347.83761 -347.83761 0.0039582436 0.0014371725 0.0064950401 0.0039425181 -347.83761 0 2044100 -347.83761 -347.83761 1.1078741e-05 -6.3282343e-06 -3.9884681e-06 4.3552925e-05 -347.83761 0 2044200 -347.83761 -347.83761 6.9703869e-11 -1.1509046e-08 4.6383559e-09 7.0798013e-09 -347.83761 0 2044204 -347.83761 -347.83761 -2.4657424e-09 -1.00453e-09 -3.0068331e-10 -6.0920137e-09 -347.83761 0 Loop time of 32.3323 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.827905377 -347.837613914 -347.837613914 Force two-norm initial, final = 1.68626 1.95307e-11 Force max component initial, final = 1.58498 7.45563e-12 Final line search alpha, max atom move = 1 7.45563e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 91.19 Neigh | 0.91317 | 0.91317 | 0.91317 | 0.0 | 2.82 Comm | 0.56071 | 0.56071 | 0.56071 | 0.0 | 1.73 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.01 Other | | 1.371 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044204 -347.6391 -347.6391 333.2589 -202.43176 -203.68904 1405.8975 -347.6391 0 2044300 -347.65008 -347.65008 -7.1311203 -3.3975182 -9.7810037 -8.2148391 -347.65008 0 2044400 -347.65011 -347.65011 -1.6893809 1.2824468 -3.0349939 -3.3155955 -347.65011 0 2044500 -347.65012 -347.65012 -0.33790803 0.2816232 2.8919362 -4.1872835 -347.65012 0 2044600 -347.65012 -347.65012 -0.55723974 -1.1052553 -0.48352529 -0.082938612 -347.65012 0 2044700 -347.65012 -347.65012 -0.19961516 -0.015063902 -0.092264639 -0.49151695 -347.65012 0 2044800 -347.65012 -347.65012 0.08248827 0.046352803 0.033047329 0.16806468 -347.65012 0 2044900 -347.65012 -347.65012 -0.082600119 -0.084104609 -0.10647673 -0.05721902 -347.65012 0 2045000 -347.65012 -347.65012 0.0040167274 0.0052538063 0.0016902493 0.0051061267 -347.65012 0 2045100 -347.65012 -347.65012 -0.0020537028 0.001412498 -0.0044951606 -0.0030784457 -347.65012 0 2045200 -347.65012 -347.65012 0.0002827743 0.00025955158 -0.00086001707 0.0014487884 -347.65012 0 2045300 -347.65012 -347.65012 4.9591518e-05 0.00063549292 -0.00052262471 3.5906343e-05 -347.65012 0 2045400 -347.65012 -347.65012 2.772053e-07 -6.4977732e-07 1.4752733e-06 6.1199447e-09 -347.65012 0 2045500 -347.65012 -347.65012 7.9687543e-10 -1.0211347e-09 2.6916006e-09 7.2016045e-10 -347.65012 0 2045584 -347.65012 -347.65012 7.8552612e-10 -1.134118e-10 -1.3444818e-09 3.814472e-09 -347.65012 0 Loop time of 45.4459 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.639103176 -347.650117316 -347.650117316 Force two-norm initial, final = 1.82554 5.36011e-12 Force max component initial, final = 1.72154 4.6699e-12 Final line search alpha, max atom move = 1 4.6699e-12 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.023 | 42.023 | 42.023 | 0.0 | 92.47 Neigh | 0.8476 | 0.8476 | 0.8476 | 0.0 | 1.87 Comm | 0.5473 | 0.5473 | 0.5473 | 0.0 | 1.20 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.023477 | 0.023477 | 0.023477 | 0.0 | 0.05 Other | | 2.004 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 2045584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045584 -347.45109 -347.45109 337.1421 -270.52074 -157.66118 1439.6082 -347.45109 0 2045600 -347.46054 -347.46054 56.120733 34.39954 98.212886 35.749774 -347.46054 0 2045700 -347.46218 -347.46218 -31.432997 -21.694662 -31.750584 -40.853747 -347.46218 0 2045800 -347.46226 -347.46226 1.1222892 -0.41003753 0.61297529 3.1639298 -347.46226 0 2045900 -347.46227 -347.46227 0.076717466 -0.52667673 0.19086974 0.56595938 -347.46227 0 2046000 -347.46227 -347.46227 0.99014249 0.57525226 1.2706082 1.124567 -347.46227 0 2046100 -347.46227 -347.46227 0.12317546 0.01583346 0.13722413 0.21646877 -347.46227 0 2046200 -347.46227 -347.46227 0.22483772 0.083066824 0.18456764 0.40687869 -347.46227 0 2046300 -347.46227 -347.46227 -0.017526285 -0.098897784 0.1424998 -0.096180875 -347.46227 0 2046358 -347.46227 -347.46227 -0.0092000752 -0.013411639 -0.0084626665 -0.0057259203 -347.46227 0 Loop time of 26.4426 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.451090281 -347.462270775 -347.462270775 Force two-norm initial, final = 1.87281 2.41116e-05 Force max component initial, final = 1.76347 1.64387e-05 Final line search alpha, max atom move = 1 1.64387e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.742 | 23.742 | 23.742 | 0.0 | 89.79 Neigh | 1.2153 | 1.2153 | 1.2153 | 0.0 | 4.60 Comm | 0.50032 | 0.50032 | 0.50032 | 0.0 | 1.89 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0018651 | 0.0018651 | 0.0018651 | 0.0 | 0.01 Other | | 0.9829 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52007 ave 52007 max 52007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52007 Ave neighs/atom = 448.336 Neighbor list builds = 145 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 : 2046358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046358 -347.27195 -347.27195 324.71019 -308.59264 -119.05402 1401.7772 -347.27195 0 2046400 -347.28184 -347.28184 -5.5043823 -7.9967575 -8.2119107 -0.3044787 -347.28184 0 2046500 -347.2823 -347.2823 1.6206986 0.87592073 -12.974144 16.960319 -347.2823 0 2046600 -347.28231 -347.28231 -0.43151781 1.0073961 -2.9671041 0.66515457 -347.28231 0 2046700 -347.28231 -347.28231 -2.0763967 -2.2754826 -2.5047766 -1.448931 -347.28231 0 2046800 -347.28231 -347.28231 -0.10567235 0.072761114 -0.3958698 0.0060916437 -347.28231 0 2046900 -347.28231 -347.28231 0.014153096 0.0012537214 0.14776124 -0.10655567 -347.28231 0 2046961 -347.28231 -347.28231 -0.080938967 -0.084412072 -0.050317393 -0.10808744 -347.28231 0 Loop time of 20.529 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.271951163 -347.2823072 -347.2823072 Force two-norm initial, final = 1.82968 0.000181739 Force max component initial, final = 1.7178 0.000132434 Final line search alpha, max atom move = 1 0.000132434 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 90.73 Neigh | 0.73397 | 0.73397 | 0.73397 | 0.0 | 3.58 Comm | 0.32621 | 0.32621 | 0.32621 | 0.0 | 1.59 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.841 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 Neighbor list builds = 93 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046961 -347.10754 -347.10754 301.59791 -318.74218 -88.153246 1311.6891 -347.10754 0 2047000 -347.11601 -347.11601 1.3034239 -27.521874 42.894164 -11.462018 -347.11601 0 2047100 -347.11642 -347.11642 5.566879 8.5592576 1.7234582 6.4179211 -347.11642 0 2047200 -347.11643 -347.11643 1.1179492 3.8011595 -0.956677 0.50936519 -347.11643 0 2047300 -347.11643 -347.11643 1.0525822 1.6374804 -0.030059907 1.5503262 -347.11643 0 2047400 -347.11643 -347.11643 -0.22670819 -0.17452613 -0.019510957 -0.48608747 -347.11643 0 2047500 -347.11643 -347.11643 0.038420506 0.067049482 0.028595366 0.01961667 -347.11643 0 2047600 -347.11643 -347.11643 0.013530478 0.0072628299 0.024862146 0.008466458 -347.11643 0 2047700 -347.11643 -347.11643 0.0098660245 0.035551759 0.045821769 -0.051775454 -347.11643 0 2047800 -347.11643 -347.11643 -0.02086211 -0.010425486 -0.019481173 -0.032679672 -347.11643 0 2047900 -347.11643 -347.11643 -0.016974951 -0.0076011569 -0.014365094 -0.028958602 -347.11643 0 2048000 -347.11643 -347.11643 -0.0076323987 -0.0027073605 -0.005784521 -0.014405314 -347.11643 0 2048100 -347.11643 -347.11643 1.8516477e-05 4.9187872e-05 5.4572787e-05 -4.8211228e-05 -347.11643 0 2048200 -347.11643 -347.11643 9.5200973e-08 4.9092849e-06 -2.3159577e-06 -2.3077243e-06 -347.11643 0 2048243 -347.11643 -347.11643 -6.5079418e-09 -1.7090653e-07 6.3539495e-08 8.7843214e-08 -347.11643 0 Loop time of 42.293 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.107543552 -347.116428415 -347.116428415 Force two-norm initial, final = 1.71732 2.51259e-10 Force max component initial, final = 1.60802 2.09636e-10 Final line search alpha, max atom move = 1 2.09636e-10 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.018 | 39.018 | 39.018 | 0.0 | 92.26 Neigh | 0.84788 | 0.84788 | 0.84788 | 0.0 | 2.00 Comm | 0.7605 | 0.7605 | 0.7605 | 0.0 | 1.80 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.01 Other | | 1.663 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51921 ave 51921 max 51921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51921 Ave neighs/atom = 447.595 Neighbor list builds = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2048243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048243 -346.96194 -346.96194 270.17857 -305.82381 -62.969823 1179.3293 -346.96194 0 2048300 -346.96884 -346.96884 -14.40024 -32.527495 -24.712458 14.039233 -346.96884 0 2048400 -346.96902 -346.96902 -2.1271628 2.3826906 3.783349 -12.547528 -346.96902 0 2048500 -346.96902 -346.96902 2.2955786 0.98072454 1.5193734 4.3866377 -346.96902 0 2048600 -346.96902 -346.96902 -0.30686425 -0.22875594 -0.59068958 -0.10114722 -346.96902 0 2048700 -346.96902 -346.96902 0.024375913 0.023551691 0.018672907 0.030903141 -346.96902 0 2048800 -346.96902 -346.96902 0.020407806 0.074715564 0.011940964 -0.02543311 -346.96902 0 2048900 -346.96902 -346.96902 -0.014488742 -0.0027653238 -0.019771671 -0.02092923 -346.96902 0 2049000 -346.96902 -346.96902 -0.0019090654 -0.001812252 -0.0018470562 -0.002067888 -346.96902 0 2049100 -346.96902 -346.96902 -0.0031514547 -0.00031073355 -0.0058075455 -0.003336085 -346.96902 0 2049200 -346.96902 -346.96902 -0.00017039335 0.00033802414 -0.00053395793 -0.00031524625 -346.96902 0 2049266 -346.96902 -346.96902 -0.00014137048 -0.0001786769 -4.6605262e-05 -0.00019882929 -346.96902 0 Loop time of 34.0413 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.961936838 -346.969018117 -346.969018117 Force two-norm initial, final = 1.54793 1.6992e-06 Force max component initial, final = 1.4463 3.94742e-07 Final line search alpha, max atom move = 1 3.94742e-07 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.072 | 31.072 | 31.072 | 0.0 | 91.28 Neigh | 0.90143 | 0.90143 | 0.90143 | 0.0 | 2.65 Comm | 0.63065 | 0.63065 | 0.63065 | 0.0 | 1.85 Output | 0.02073 | 0.02073 | 0.02073 | 0.0 | 0.06 Modify | 0.0022061 | 0.0022061 | 0.0022061 | 0.0 | 0.01 Other | | 1.414 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 2049266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049266 -346.83781 -346.83781 231.60539 -276.29457 -45.796783 1016.9075 -346.83781 0 2049300 -346.84279 -346.84279 14.126055 25.38457 3.8577442 13.135852 -346.84279 0 2049400 -346.84302 -346.84302 13.265315 15.586883 6.3802129 17.82885 -346.84302 0 2049500 -346.84302 -346.84302 -2.1888359 -2.042135 -3.8148187 -0.70955405 -346.84302 0 2049600 -346.84302 -346.84302 -0.025828573 -0.25038936 -0.18197613 0.35487977 -346.84302 0 2049700 -346.84302 -346.84302 0.48729408 0.51979218 0.46408526 0.47800479 -346.84302 0 2049752 -346.84302 -346.84302 -0.066511134 -0.012677127 -0.037284933 -0.14957134 -346.84302 0 Loop time of 16.6907 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.837809121 -346.843023746 -346.843023746 Force two-norm initial, final = 1.33773 0.000192159 Force max component initial, final = 1.24754 0.00018348 Final line search alpha, max atom move = 1 0.00018348 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.937 | 14.937 | 14.937 | 0.0 | 89.49 Neigh | 0.73645 | 0.73645 | 0.73645 | 0.0 | 4.41 Comm | 0.31154 | 0.31154 | 0.31154 | 0.0 | 1.87 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.01 Other | | 0.7047 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 2049752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049752 -346.73682 -346.73682 190.13285 -232.12514 -31.135093 833.6588 -346.73682 0 2049800 -346.7402 -346.7402 50.544551 21.821115 111.94607 17.866472 -346.7402 0 2049900 -346.7403 -346.7403 5.3694889 3.5620278 5.5974396 6.9489993 -346.7403 0 2050000 -346.7403 -346.7403 1.2477336 2.75206 0.67304 0.31810083 -346.7403 0 2050100 -346.7403 -346.7403 -0.65363134 -1.1145402 -0.54681876 -0.29953502 -346.7403 0 2050200 -346.7403 -346.7403 0.067200626 0.076862019 0.02943115 0.095308707 -346.7403 0 2050300 -346.7403 -346.7403 0.0031220722 0.0047029023 -0.0069940076 0.011657322 -346.7403 0 2050400 -346.7403 -346.7403 0.0018817514 0.002711843 0.0024853695 0.00044804147 -346.7403 0 2050500 -346.7403 -346.7403 -6.7425988e-08 -3.0621271e-05 3.0503263e-05 -8.4270121e-08 -346.7403 0 2050600 -346.7403 -346.7403 -1.0824155e-08 -5.1765014e-09 -6.5415361e-09 -2.0754429e-08 -346.7403 0 2050700 -346.7403 -346.7403 -1.8667844e-08 -1.0119312e-07 2.2011391e-08 2.3178201e-08 -346.7403 0 2050764 -346.7403 -346.7403 -4.8943761e-09 -9.7158516e-09 -8.0768892e-09 3.1096124e-09 -346.7403 0 Loop time of 33.4607 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.736815701 -346.740304432 -346.740304432 Force two-norm initial, final = 1.09794 1.60233e-11 Force max component initial, final = 1.02304 1.19273e-11 Final line search alpha, max atom move = 1 1.19273e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.628 | 30.628 | 30.628 | 0.0 | 91.53 Neigh | 0.85337 | 0.85337 | 0.85337 | 0.0 | 2.55 Comm | 0.49147 | 0.49147 | 0.49147 | 0.0 | 1.47 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.043071 | 0.043071 | 0.043071 | 0.0 | 0.13 Other | | 1.444 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2050764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050764 -346.65998 -346.65998 144.36977 -182.27681 -21.889451 637.27557 -346.65998 0 2050800 -346.6619 -346.6619 -25.854513 -35.759348 -42.454338 0.65014654 -346.6619 0 2050900 -346.66201 -346.66201 -0.62821771 9.8577115 -1.1090667 -10.633298 -346.66201 0 2051000 -346.66202 -346.66202 1.0234803 0.55406425 1.8932911 0.6230855 -346.66202 0 2051100 -346.66202 -346.66202 0.65882722 0.091639501 1.5936291 0.29121305 -346.66202 0 2051200 -346.66202 -346.66202 -0.070584615 0.10255419 -0.31441815 0.00011011006 -346.66202 0 2051300 -346.66202 -346.66202 -0.039496296 -0.041710382 -0.035479976 -0.041298529 -346.66202 0 2051400 -346.66202 -346.66202 -0.012886568 -0.031634361 -0.015603264 0.0085779219 -346.66202 0 2051500 -346.66202 -346.66202 0.006960555 -6.963876e-06 0.020149788 0.00073884137 -346.66202 0 2051600 -346.66202 -346.66202 -0.0044469548 0.023540235 -0.0140408 -0.022840299 -346.66202 0 2051679 -346.66202 -346.66202 0.0049120496 0.0078704136 0.0031088825 0.0037568529 -346.66202 0 Loop time of 30.747 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.659976922 -346.662016845 -346.662016845 Force two-norm initial, final = 0.840702 1.5774e-05 Force max component initial, final = 0.782242 9.66344e-06 Final line search alpha, max atom move = 1 9.66344e-06 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.83 | 27.83 | 27.83 | 0.0 | 90.51 Neigh | 0.99567 | 0.99567 | 0.99567 | 0.0 | 3.24 Comm | 0.4882 | 0.4882 | 0.4882 | 0.0 | 1.59 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.07 Other | | 1.411 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2051679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051679 -346.60786 -346.60786 98.678945 -125.36163 -12.828776 434.22724 -346.60786 0 2051700 -346.6087 -346.6087 -21.150925 33.314502 -25.782526 -70.98475 -346.6087 0 2051800 -346.60881 -346.60881 4.7007858 9.1266771 -13.161674 18.137354 -346.60881 0 2051900 -346.60881 -346.60881 0.26522132 0.1406434 0.89717647 -0.24215593 -346.60881 0 2052000 -346.60881 -346.60881 0.7005618 0.56950963 0.67062562 0.86155014 -346.60881 0 2052100 -346.60882 -346.60882 0.11300144 0.2184554 -0.019208075 0.139757 -346.60882 0 2052200 -346.60882 -346.60882 -0.028453678 -0.029652853 -0.0084814731 -0.047226708 -346.60882 0 2052300 -346.60882 -346.60882 -0.0082098982 -0.011953855 0.00067123686 -0.013347076 -346.60882 0 2052400 -346.60882 -346.60882 -0.00056386329 -0.00072276316 -0.00055781965 -0.00041100706 -346.60882 0 2052500 -346.60882 -346.60882 1.1836488e-06 -4.8284786e-06 7.9171562e-06 4.6226881e-07 -346.60882 0 2052600 -346.60882 -346.60882 -1.6481402e-09 2.1108249e-10 -1.2112469e-10 -5.0343783e-09 -346.60882 0 2052700 -346.60882 -346.60882 6.6425386e-09 5.5115886e-09 5.8688634e-09 8.547164e-09 -346.60882 0 2052800 -346.60882 -346.60882 -8.1624983e-09 -6.1578231e-09 3.9679144e-09 -2.2297586e-08 -346.60882 0 2052808 -346.60882 -346.60882 1.5648074e-09 4.0341287e-09 1.3647872e-09 -7.0449359e-10 -346.60882 0 Loop time of 37.199 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 = -346.607861034 -346.608815031 -346.608815031 Force two-norm initial, final = 0.573155 8.03655e-12 Force max component initial, final = 0.533109 4.95372e-12 Final line search alpha, max atom move = 1 4.95372e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.387 | 34.387 | 34.387 | 0.0 | 92.44 Neigh | 0.54353 | 0.54353 | 0.54353 | 0.0 | 1.46 Comm | 0.66567 | 0.66567 | 0.66567 | 0.0 | 1.79 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.0029302 | 0.0029302 | 0.0029302 | 0.0 | 0.01 Other | | 1.599 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2052808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052808 -346.58077 -346.58077 50.906838 -66.013014 -6.0103833 224.74391 -346.58077 0 2052900 -346.58104 -346.58104 -0.61656713 -0.76964243 -3.4592112 2.3791523 -346.58104 0 2053000 -346.58104 -346.58104 -0.90320709 0.66442968 -1.8212445 -1.5528064 -346.58104 0 2053100 -346.58104 -346.58104 0.13204451 0.49877673 0.58846803 -0.69111125 -346.58104 0 2053200 -346.58104 -346.58104 0.03136442 0.37146018 -0.25479873 -0.022568185 -346.58104 0 2053300 -346.58104 -346.58104 -0.02339939 0.060275984 -0.15337358 0.022899426 -346.58104 0 2053400 -346.58104 -346.58104 -0.14735749 -0.23846924 -0.091430577 -0.11217265 -346.58104 0 2053500 -346.58104 -346.58104 -0.090557479 -0.086521758 -0.094281145 -0.090869533 -346.58104 0 2053600 -346.58104 -346.58104 0.0021175637 0.0012794782 0.0013670575 0.0037061552 -346.58104 0 2053700 -346.58104 -346.58104 0.00028618024 -0.0010424608 -0.00075719244 0.0026581939 -346.58104 0 2053800 -346.58104 -346.58104 -0.00010025158 -0.00045380434 -0.00024138859 0.00039443817 -346.58104 0 2053803 -346.58104 -346.58104 -8.2227908e-05 -0.00028849834 -0.00032546338 0.000367278 -346.58104 0 Loop time of 32.3819 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.580765238 -346.581037259 -346.581037259 Force two-norm initial, final = 0.297548 7.2598e-07 Force max component initial, final = 0.27596 4.50971e-07 Final line search alpha, max atom move = 1 4.50971e-07 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 93.66 Neigh | 0.22603 | 0.22603 | 0.22603 | 0.0 | 0.70 Comm | 0.51876 | 0.51876 | 0.51876 | 0.0 | 1.60 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.07 Other | | 1.284 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2053803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053803 -346.57879 -346.57879 4.6006025 -5.5669438 0.13885748 19.229894 -346.57879 0 2053900 -346.57881 -346.57881 -1.5387123 0.22223236 -1.6681745 -3.1701948 -346.57881 0 2054000 -346.57881 -346.57881 0.27788933 1.2869412 2.0534312 -2.5067044 -346.57881 0 2054100 -346.57881 -346.57881 -0.80688854 -0.79477498 -0.24310599 -1.3827847 -346.57881 0 2054200 -346.57881 -346.57881 -0.0079239564 0.034889658 0.017171345 -0.075832872 -346.57881 0 2054300 -346.57881 -346.57881 0.0026163885 0.0044273351 0.0047251799 -0.0013033495 -346.57881 0 2054400 -346.57881 -346.57881 0.0014044594 0.0019492449 0.0024027483 -0.00013861491 -346.57881 0 2054500 -346.57881 -346.57881 0.00026936259 0.00032040532 0.00028123327 0.00020644917 -346.57881 0 2054560 -346.57881 -346.57881 3.0327339e-06 3.0495273e-06 2.9835831e-06 3.0650913e-06 -346.57881 0 Loop time of 24.4535 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.578789117 -346.578808215 -346.578808215 Force two-norm initial, final = 0.0316107 8.71129e-09 Force max component initial, final = 0.0236138 3.76385e-09 Final line search alpha, max atom move = 1 3.76385e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.899 | 22.899 | 22.899 | 0.0 | 93.64 Neigh | 0.069528 | 0.069528 | 0.069528 | 0.0 | 0.28 Comm | 0.29325 | 0.29325 | 0.29325 | 0.0 | 1.20 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0016508 | 0.0016508 | 0.0016508 | 0.0 | 0.01 Other | | 1.19 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2054560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054560 -346.60194 -346.60194 -43.130398 54.170898 4.0611099 -187.6232 -346.60194 0 2054600 -346.60213 -346.60213 -6.4479238 0.22534407 -18.532576 -1.0365391 -346.60213 0 2054700 -346.60213 -346.60213 -1.3263792 1.4583475 -3.4260425 -2.0114426 -346.60213 0 2054800 -346.60214 -346.60214 0.14822984 0.9186048 0.37467395 -0.84858922 -346.60214 0 2054900 -346.60214 -346.60214 1.2582399 0.90902704 0.86823585 1.9974569 -346.60214 0 2055000 -346.60214 -346.60214 0.11952328 0.14276806 -0.21238077 0.42818254 -346.60214 0 2055100 -346.60214 -346.60214 -0.10873237 -0.29005335 0.076229444 -0.11237322 -346.60214 0 2055200 -346.60214 -346.60214 0.0090143121 0.0032046917 -0.01582353 0.039661775 -346.60214 0 2055300 -346.60214 -346.60214 0.00082814118 0.0011031906 -0.0079278514 0.0093090844 -346.60214 0 2055400 -346.60214 -346.60214 0.00025885879 0.00052896433 0.00013611518 0.00011149686 -346.60214 0 2055444 -346.60214 -346.60214 0.0011220205 0.0012288165 0.00025492947 0.0018823155 -346.60214 0 Loop time of 29.1143 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.601940598 -346.602136481 -346.602136481 Force two-norm initial, final = 0.248104 2.79992e-06 Force max component initial, final = 0.230398 2.31147e-06 Final line search alpha, max atom move = 1 2.31147e-06 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.973 | 26.973 | 26.973 | 0.0 | 92.64 Neigh | 0.40872 | 0.40872 | 0.40872 | 0.0 | 1.40 Comm | 0.2801 | 0.2801 | 0.2801 | 0.0 | 0.96 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0019798 | 0.0019798 | 0.0019798 | 0.0 | 0.01 Other | | 1.451 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2055444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055444 -346.65012 -346.65012 -86.996149 113.21402 11.16557 -385.36804 -346.65012 0 2055500 -346.65089 -346.65089 -0.25619022 16.677775 -27.641533 10.195188 -346.65089 0 2055600 -346.65091 -346.65091 -0.15797346 -0.35022133 -0.31577139 0.19207233 -346.65091 0 2055700 -346.65091 -346.65091 -0.053448859 -0.2348759 0.18147456 -0.10694523 -346.65091 0 2055800 -346.65091 -346.65091 -0.0023378892 0.020107513 -0.026118316 -0.001002864 -346.65091 0 2055900 -346.65091 -346.65091 0.011905429 0.0089279548 0.017620187 0.0091681454 -346.65091 0 2056000 -346.65091 -346.65091 1.7622298e-05 7.5273273e-06 0.00019252856 -0.00014718899 -346.65091 0 2056100 -346.65091 -346.65091 -2.6781165e-06 -2.7064929e-06 -2.8324315e-06 -2.4954251e-06 -346.65091 0 2056200 -346.65091 -346.65091 3.1668686e-09 3.9274639e-08 -7.435774e-08 4.4583707e-08 -346.65091 0 2056254 -346.65091 -346.65091 -2.0861665e-08 3.7613184e-09 -1.0466652e-07 3.8320205e-08 -346.65091 0 Loop time of 26.5479 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.650123307 -346.650909633 -346.650909633 Force two-norm initial, final = 0.509396 1.38551e-10 Force max component initial, final = 0.473196 1.28508e-10 Final line search alpha, max atom move = 1 1.28508e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.703 | 24.703 | 24.703 | 0.0 | 93.05 Neigh | 0.47709 | 0.47709 | 0.47709 | 0.0 | 1.80 Comm | 0.40715 | 0.40715 | 0.40715 | 0.0 | 1.53 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.02215 | 0.02215 | 0.02215 | 0.0 | 0.08 Other | | 0.9382 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 49 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056254 -346.72305 -346.72305 -130.73964 165.82216 18.803436 -576.84451 -346.72305 0 2056300 -346.72473 -346.72473 -12.814747 5.5852385 -38.639935 -5.3895436 -346.72473 0 2056400 -346.72481 -346.72481 2.5148686 0.30483173 6.9158968 0.32387737 -346.72481 0 2056500 -346.72481 -346.72481 -4.1427526 -5.5600975 -3.5888058 -3.2793544 -346.72481 0 2056600 -346.72481 -346.72481 -0.73318142 -1.5116379 -0.37757151 -0.31033481 -346.72481 0 2056700 -346.72481 -346.72481 -0.099566791 -0.46304968 -0.51743597 0.68178527 -346.72481 0 2056800 -346.72481 -346.72481 -0.00033514592 0.025563391 0.068238892 -0.094807721 -346.72481 0 2056900 -346.72481 -346.72481 -0.0001333443 -1.6779097e-05 -0.00016837419 -0.00021487961 -346.72481 0 2057000 -346.72481 -346.72481 4.7324252e-06 1.6016166e-05 0.00023549148 -0.00023731037 -346.72481 0 2057059 -346.72481 -346.72481 -2.7845321e-07 3.4440028e-08 -2.395697e-07 -6.3022997e-07 -346.72481 0 Loop time of 26.8338 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.723048081 -346.724814042 -346.724814042 Force two-norm initial, final = 0.761117 8.32919e-10 Force max component initial, final = 0.708223 7.73793e-10 Final line search alpha, max atom move = 1 7.73793e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.399 | 24.399 | 24.399 | 0.0 | 90.93 Neigh | 0.6843 | 0.6843 | 0.6843 | 0.0 | 2.55 Comm | 0.52072 | 0.52072 | 0.52072 | 0.0 | 1.94 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.02209 | 0.02209 | 0.02209 | 0.0 | 0.08 Other | | 1.207 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51869 ave 51869 max 51869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51869 Ave neighs/atom = 447.147 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057059 -346.8202 -346.8202 -173.07288 210.67835 26.9842 -756.88119 -346.8202 0 2057100 -346.82315 -346.82315 -21.911964 -50.146062 -12.192494 -3.3973374 -346.82315 0 2057200 -346.82327 -346.82327 -13.464724 5.9291388 -9.978729 -36.344581 -346.82327 0 2057300 -346.82328 -346.82328 -0.039244028 -1.6080297 -0.94868134 2.4389789 -346.82328 0 2057400 -346.82329 -346.82329 -0.06693627 0.15981583 -0.18211448 -0.17851015 -346.82329 0 2057500 -346.82329 -346.82329 0.20454398 0.34974344 -0.0063693946 0.2702579 -346.82329 0 2057600 -346.82329 -346.82329 0.0039106684 -0.025211228 0.0043680786 0.032575155 -346.82329 0 2057700 -346.82329 -346.82329 0.0066780895 0.0020279746 -0.0011197727 0.019126067 -346.82329 0 2057800 -346.82329 -346.82329 -0.00041816072 -0.00026440326 -0.00022475225 -0.00076532666 -346.82329 0 2057900 -346.82329 -346.82329 -1.3386758e-08 -5.6548213e-09 -2.0564301e-08 -1.3941152e-08 -346.82329 0 2057924 -346.82329 -346.82329 -1.4915343e-08 -1.8641593e-08 -3.2272031e-09 -2.2877232e-08 -346.82329 0 Loop time of 29.8806 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.820202173 -346.823285608 -346.823285608 Force two-norm initial, final = 0.996525 4.4627e-11 Force max component initial, final = 0.929091 2.80837e-11 Final line search alpha, max atom move = 1 2.80837e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.764 | 26.764 | 26.764 | 0.0 | 89.57 Neigh | 1.5305 | 1.5305 | 1.5305 | 0.0 | 5.12 Comm | 0.54378 | 0.54378 | 0.54378 | 0.0 | 1.82 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019486 | 0.0019486 | 0.0019486 | 0.0 | 0.01 Other | | 1.04 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 170 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 : 2057924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057924 -346.94064 -346.94064 -210.56517 249.86685 39.726303 -921.28866 -346.94064 0 2058000 -346.94525 -346.94525 0.41053671 11.632357 -2.6719857 -7.7287611 -346.94525 0 2058100 -346.9453 -346.9453 2.0565017 4.1327007 -1.4117114 3.4485157 -346.9453 0 2058200 -346.9453 -346.9453 -0.33044018 0.84455565 0.6598392 -2.4957154 -346.9453 0 2058300 -346.9453 -346.9453 -0.69909771 -0.76067964 -0.4723514 -0.86426209 -346.9453 0 2058400 -346.9453 -346.9453 -0.43109828 -0.8534434 -0.15200154 -0.28784988 -346.9453 0 2058500 -346.9453 -346.9453 -0.036271982 -0.16059209 0.046907355 0.0048687853 -346.9453 0 2058600 -346.9453 -346.9453 -0.011453806 -0.051187912 -0.012782546 0.02960904 -346.9453 0 2058700 -346.9453 -346.9453 0.0016052591 0.010492129 0.0054471476 -0.011123499 -346.9453 0 2058800 -346.9453 -346.9453 -0.0003530671 0.0034802004 0.002845902 -0.0073853037 -346.9453 0 2058900 -346.9453 -346.9453 -0.0028657485 0.00031261661 0.0025919168 -0.011501779 -346.9453 0 2058961 -346.9453 -346.9453 -0.0035643829 -0.0066676367 -0.0099065811 0.0058810691 -346.9453 0 Loop time of 34.1821 on 1 procs for 1037 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.940641306 -346.945296947 -346.945296947 Force two-norm initial, final = 1.21137 2.34673e-05 Force max component initial, final = 1.13063 1.21548e-05 Final line search alpha, max atom move = 1 1.21548e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.625 | 31.625 | 31.625 | 0.0 | 92.52 Neigh | 0.63177 | 0.63177 | 0.63177 | 0.0 | 1.85 Comm | 0.50218 | 0.50218 | 0.50218 | 0.0 | 1.47 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.01 Other | | 1.42 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2058961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058961 -347.08274 -347.08274 -244.56519 276.2053 55.39695 -1065.2978 -347.08274 0 2059000 -347.08885 -347.08885 8.5974245 4.2515783 9.7712915 11.769404 -347.08885 0 2059100 -347.08909 -347.08909 -16.297257 -16.746404 -11.200455 -20.944912 -347.08909 0 2059200 -347.0891 -347.0891 -0.68497868 1.885786 -3.9142697 -0.026452364 -347.0891 0 2059300 -347.0891 -347.0891 -0.81539571 -2.417136 -0.068593678 0.039542561 -347.0891 0 2059400 -347.08911 -347.08911 -1.3673751 -0.23867193 -2.055271 -1.8081823 -347.08911 0 2059500 -347.08911 -347.08911 0.26370881 -0.1327171 0.37605521 0.54778831 -347.08911 0 2059600 -347.08911 -347.08911 0.22545115 -0.034019769 0.1806176 0.52975562 -347.08911 0 2059700 -347.08911 -347.08911 -0.10391415 -0.057478682 -0.14432775 -0.10993602 -347.08911 0 2059728 -347.08911 -347.08911 -0.049362204 -0.071822054 -0.00094152613 -0.075323032 -347.08911 0 Loop time of 26.5351 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.082740638 -347.08910551 -347.08910551 Force two-norm initial, final = 1.39764 0.000153761 Force max component initial, final = 1.30698 9.24196e-05 Final line search alpha, max atom move = 1 9.24196e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.976 | 22.976 | 22.976 | 0.0 | 86.59 Neigh | 1.9662 | 1.9662 | 1.9662 | 0.0 | 7.41 Comm | 0.4723 | 0.4723 | 0.4723 | 0.0 | 1.78 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 1.119 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 202 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 : 2059728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059728 -347.24394 -347.24394 -272.15624 288.09513 76.281365 -1180.8452 -347.24394 0 2059800 -347.25182 -347.25182 -3.1063269 -2.1737643 22.382176 -29.527392 -347.25182 0 2059900 -347.25197 -347.25197 -1.046709 3.4436056 -4.6673011 -1.9164315 -347.25197 0 2060000 -347.25198 -347.25198 2.3338199 -0.037535693 -0.25237506 7.2913705 -347.25198 0 2060100 -347.25198 -347.25198 0.76019002 0.0064926869 1.4177703 0.85630704 -347.25198 0 2060200 -347.25198 -347.25198 0.0015614525 0.0045014208 0.0085075631 -0.0083246264 -347.25198 0 2060300 -347.25198 -347.25198 -0.0024161677 0.01479384 -0.020462004 -0.0015803391 -347.25198 0 2060323 -347.25198 -347.25198 0.001704078 -0.00095367478 0.0014551542 0.0046107545 -347.25198 0 Loop time of 20.4936 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.243942984 -347.251978354 -347.251978354 Force two-norm initial, final = 1.54554 6.62483e-06 Force max component initial, final = 1.44825 5.65553e-06 Final line search alpha, max atom move = 1 5.65553e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.827 | 17.827 | 17.827 | 0.0 | 86.99 Neigh | 1.3282 | 1.3282 | 1.3282 | 0.0 | 6.48 Comm | 0.42636 | 0.42636 | 0.42636 | 0.0 | 2.08 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.01 Other | | 0.9105 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 129 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2060323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060323 -347.42036 -347.42036 -292.32208 281.25944 103.76257 -1261.9883 -347.42036 0 2060400 -347.42959 -347.42959 -10.989333 -26.689237 -22.139972 15.861208 -347.42959 0 2060500 -347.42978 -347.42978 6.1467993 3.4372166 -1.7968624 16.800044 -347.42978 0 2060600 -347.42979 -347.42979 2.8493331 4.7501567 -1.374491 5.1723335 -347.42979 0 2060700 -347.4298 -347.4298 0.048819595 0.24121982 -0.39946135 0.30470031 -347.4298 0 2060800 -347.4298 -347.4298 -0.51516379 -0.22417929 -0.64760948 -0.6737026 -347.4298 0 2060900 -347.4298 -347.4298 -0.0080742666 -0.055359849 -0.012498455 0.043635504 -347.4298 0 2061000 -347.4298 -347.4298 -0.0027271745 -0.027866551 0.039585855 -0.019900828 -347.4298 0 2061100 -347.4298 -347.4298 -0.0038380236 0.0053966519 -0.0013571435 -0.015553579 -347.4298 0 2061200 -347.4298 -347.4298 -0.0028571399 -0.010708435 -0.0038414999 0.0059785154 -347.4298 0 2061300 -347.4298 -347.4298 0.0057489803 0.0082941361 0.0063173236 0.0026354811 -347.4298 0 2061329 -347.4298 -347.4298 -0.0062185208 -0.009604624 -0.0058145577 -0.0032363806 -347.4298 0 Loop time of 34.0331 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.42036361 -347.429796702 -347.429796702 Force two-norm initial, final = 1.64707 1.47251e-05 Force max component initial, final = 1.5472 1.17683e-05 Final line search alpha, max atom move = 1 1.17683e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.731 | 30.731 | 30.731 | 0.0 | 90.30 Neigh | 1.2916 | 1.2916 | 1.2916 | 0.0 | 3.80 Comm | 0.67085 | 0.67085 | 0.67085 | 0.0 | 1.97 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 1.337 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061329 -347.6064 -347.6064 -303.17894 252.12855 137.17787 -1298.8432 -347.6064 0 2061400 -347.61613 -347.61613 -87.145381 -26.940906 -105.42636 -129.06888 -347.61613 0 2061500 -347.61665 -347.61665 -3.8041703 9.4366907 -23.334901 2.4856993 -347.61665 0 2061600 -347.61668 -347.61668 -13.788827 -14.797508 -12.481589 -14.087384 -347.61668 0 2061700 -347.61668 -347.61668 0.90335057 1.8520882 1.398699 -0.54073543 -347.61668 0 2061800 -347.61668 -347.61668 -0.30216774 -0.58281831 -1.0900295 0.76634462 -347.61668 0 2061900 -347.61668 -347.61668 1.3437821 1.4235264 1.7571534 0.85066653 -347.61668 0 2062000 -347.61668 -347.61668 -0.33310213 -0.27758465 -0.2724901 -0.44923163 -347.61668 0 2062100 -347.61668 -347.61668 -0.058984324 0.10169607 0.081870964 -0.36052 -347.61668 0 2062200 -347.61668 -347.61668 0.00035635395 0.002748108 0.00067903148 -0.0023580776 -347.61668 0 2062214 -347.61668 -347.61668 -0.022181731 -0.035768322 -0.012777235 -0.017999635 -347.61668 0 Loop time of 30.624 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.606400121 -347.616682926 -347.616682926 Force two-norm initial, final = 1.69021 6.25099e-05 Force max component initial, final = 1.59176 4.38085e-05 Final line search alpha, max atom move = 1 4.38085e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.14 | 27.14 | 27.14 | 0.0 | 88.62 Neigh | 1.8489 | 1.8489 | 1.8489 | 0.0 | 6.04 Comm | 0.53197 | 0.53197 | 0.53197 | 0.0 | 1.74 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.01 Other | | 1.101 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 192 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 : 2062214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062214 -347.79445 -347.79445 -301.67595 197.34644 178.03601 -1280.4103 -347.79445 0 2062300 -347.80449 -347.80449 0.70419661 -7.9349362 6.7833088 3.2642173 -347.80449 0 2062400 -347.80474 -347.80474 -3.7813019 -8.9060738 1.019878 -3.4577101 -347.80474 0 2062500 -347.80475 -347.80475 -0.52130015 -1.62289 2.5393416 -2.4803521 -347.80475 0 2062600 -347.80475 -347.80475 -0.62624411 -0.51540671 -0.7458236 -0.61750202 -347.80475 0 2062700 -347.80475 -347.80475 -0.13122874 0.088858454 -0.3379993 -0.14454536 -347.80475 0 2062800 -347.80475 -347.80475 0.0549587 0.11524961 0.05832864 -0.0087021478 -347.80475 0 2062900 -347.80475 -347.80475 -0.099032322 -0.11627514 -0.11599898 -0.06482284 -347.80475 0 2063000 -347.80475 -347.80475 0.011965849 -0.0081142614 0.05841476 -0.014402951 -347.80475 0 2063100 -347.80475 -347.80475 0.0004232654 0.00088108092 -0.0013606399 0.0017493552 -347.80475 0 2063200 -347.80475 -347.80475 -0.00015209886 0.0014766906 -0.00093683371 -0.00099615342 -347.80475 0 2063300 -347.80475 -347.80475 1.5940791e-08 1.4025454e-06 2.6120358e-06 -3.9667588e-06 -347.80475 0 2063400 -347.80475 -347.80475 2.9993251e-08 3.5030798e-08 3.3757068e-08 2.1191887e-08 -347.80475 0 2063432 -347.80475 -347.80475 -3.5861108e-09 1.7879103e-08 -1.5734526e-08 -1.290291e-08 -347.80475 0 Loop time of 40.516 on 1 procs for 1218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.79445226 -347.804748745 -347.804748745 Force two-norm initial, final = 1.66291 5.21988e-11 Force max component initial, final = 1.56856 2.18902e-11 Final line search alpha, max atom move = 1 2.18902e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.158 | 37.158 | 37.158 | 0.0 | 91.71 Neigh | 1.1677 | 1.1677 | 1.1677 | 0.0 | 2.88 Comm | 0.58861 | 0.58861 | 0.58861 | 0.0 | 1.45 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.023091 | 0.023091 | 0.023091 | 0.0 | 0.06 Other | | 1.578 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063432 -347.97488 -347.97488 -286.17319 117.18947 226.79705 -1202.5061 -347.97488 0 2063500 -347.98371 -347.98371 74.605839 15.47185 75.938528 132.40714 -347.98371 0 2063600 -347.98418 -347.98418 -23.380299 -43.754627 0.31745191 -26.70372 -347.98418 0 2063700 -347.9842 -347.9842 -1.5111478 0.12365884 -0.6797349 -3.9773672 -347.9842 0 2063800 -347.9842 -347.9842 0.31202774 0.2663847 1.2484831 -0.57878455 -347.9842 0 2063900 -347.9842 -347.9842 -0.12050241 0.53277033 -0.6965487 -0.19772885 -347.9842 0 2064000 -347.9842 -347.9842 0.13776026 -0.069320919 0.13365752 0.34894418 -347.9842 0 2064100 -347.9842 -347.9842 0.25841095 0.20934331 0.25996333 0.30592621 -347.9842 0 2064200 -347.9842 -347.9842 -0.075061409 -0.0058713467 -0.027966068 -0.19134681 -347.9842 0 2064300 -347.9842 -347.9842 -0.12681254 -0.28504258 -0.11247626 0.017081237 -347.9842 0 2064400 -347.9842 -347.9842 -0.0062917857 -0.016451389 -0.10241906 0.099995096 -347.9842 0 2064500 -347.9842 -347.9842 0.15719669 0.17454781 0.1728296 0.12421266 -347.9842 0 2064600 -347.9842 -347.9842 -0.031777895 -0.034381808 -0.020076144 -0.040875733 -347.9842 0 2064700 -347.9842 -347.9842 -0.018871508 -0.0058708849 -0.0093559167 -0.041387722 -347.9842 0 2064800 -347.9842 -347.9842 -0.024827904 -0.012459603 -0.011384484 -0.050639624 -347.9842 0 2064900 -347.9842 -347.9842 0.0018853425 0.002312246 0.0016727901 0.0016709914 -347.9842 0 2065000 -347.9842 -347.9842 1.1966142e-05 5.6078401e-05 -3.0791129e-05 1.0611153e-05 -347.9842 0 2065100 -347.9842 -347.9842 -2.3291948e-08 4.9482675e-08 -2.7597898e-08 -9.1760622e-08 -347.9842 0 2065189 -347.9842 -347.9842 1.0872645e-08 3.894604e-09 2.0742236e-08 7.9810956e-09 -347.9842 0 Loop time of 58.528 on 1 procs for 1757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.974883597 -347.984196916 -347.984196916 Force two-norm initial, final = 1.56383 2.77869e-11 Force max component initial, final = 1.47258 2.53907e-11 Final line search alpha, max atom move = 1 2.53907e-11 Iterations, force evaluations = 1757 3514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.251 | 53.251 | 53.251 | 0.0 | 90.98 Neigh | 1.8003 | 1.8003 | 1.8003 | 0.0 | 3.08 Comm | 0.98439 | 0.98439 | 0.98439 | 0.0 | 1.68 Output | 0.021203 | 0.021203 | 0.021203 | 0.0 | 0.04 Modify | 0.040523 | 0.040523 | 0.040523 | 0.0 | 0.07 Other | | 2.43 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 188 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 : 2065189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065189 -348.13667 -348.13667 -252.76203 12.777007 281.84831 -1052.9114 -348.13667 0 2065200 -348.14219 -348.14219 9.7148129 107.70665 -89.037493 10.475284 -348.14219 0 2065300 -348.14396 -348.14396 6.1729641 2.338961 11.316633 4.8632984 -348.14396 0 2065400 -348.14403 -348.14403 0.032459114 0.11841047 -0.63500986 0.61397674 -348.14403 0 2065500 -348.14403 -348.14403 -0.1662983 0.53870494 -0.21328658 -0.82431326 -348.14403 0 2065600 -348.14403 -348.14403 0.38748327 0.11741838 0.3484958 0.69653563 -348.14403 0 2065700 -348.14403 -348.14403 0.12086485 -0.12076963 -0.25217716 0.73554135 -348.14403 0 2065800 -348.14403 -348.14403 0.079105913 0.20391072 0.18040784 -0.14700082 -348.14403 0 2065900 -348.14403 -348.14403 -0.011604686 -0.0098826907 -0.020397914 -0.0045334543 -348.14403 0 2066000 -348.14403 -348.14403 0.0088552281 0.01485554 0.0032370441 0.0084730999 -348.14403 0 2066100 -348.14403 -348.14403 0.020859431 -0.012242492 0.018877149 0.055943635 -348.14403 0 2066200 -348.14403 -348.14403 9.7050993e-05 0.0042817816 0.00092033905 -0.0049109677 -348.14403 0 2066300 -348.14403 -348.14403 3.7643941e-07 4.0081813e-07 3.9336636e-07 3.3513373e-07 -348.14403 0 2066395 -348.14403 -348.14403 -2.3052452e-08 -2.2801522e-08 -1.0261001e-08 -3.6094834e-08 -348.14403 0 Loop time of 40.1309 on 1 procs for 1206 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.136666149 -348.144032294 -348.144032294 Force two-norm initial, final = 1.38657 5.40076e-11 Force max component initial, final = 1.28895 4.41967e-11 Final line search alpha, max atom move = 1 4.41967e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.72 | 36.72 | 36.72 | 0.0 | 91.50 Neigh | 0.9517 | 0.9517 | 0.9517 | 0.0 | 2.37 Comm | 0.81934 | 0.81934 | 0.81934 | 0.0 | 2.04 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.023041 | 0.023041 | 0.023041 | 0.0 | 0.06 Other | | 1.617 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 115 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066395 -348.26876 -348.26876 -204.20262 -108.42579 340.27696 -844.45902 -348.26876 0 2066400 -348.2719 -348.2719 -110.81795 -125.08729 38.881649 -246.24822 -348.2719 0 2066500 -348.27359 -348.27359 -5.9175623 29.226695 -12.440493 -34.538888 -348.27359 0 2066600 -348.27363 -348.27363 -0.39924391 -0.65690995 2.1333926 -2.6742144 -348.27363 0 2066700 -348.27363 -348.27363 0.36115696 1.2434636 0.5215746 -0.6815673 -348.27363 0 2066800 -348.27363 -348.27363 0.038638591 0.093733892 -0.035398139 0.05758002 -348.27363 0 2066900 -348.27363 -348.27363 -0.03131868 -0.024375464 -0.0156744 -0.053906175 -348.27363 0 2067000 -348.27363 -348.27363 0.0089246214 0.0044901117 -0.0043230614 0.026606814 -348.27363 0 2067100 -348.27363 -348.27363 -2.5033564e-06 5.9447126e-05 -0.00010057409 3.3616893e-05 -348.27363 0 2067169 -348.27363 -348.27363 -2.1454724e-07 9.0369973e-06 1.6231434e-05 -2.5912073e-05 -348.27363 0 Loop time of 26.3357 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.268761007 -348.273633556 -348.273633556 Force two-norm initial, final = 1.16317 5.47822e-08 Force max component initial, final = 1.03348 3.17181e-08 Final line search alpha, max atom move = 1 3.17181e-08 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.462 | 23.462 | 23.462 | 0.0 | 89.09 Neigh | 1.3585 | 1.3585 | 1.3585 | 0.0 | 5.16 Comm | 0.57231 | 0.57231 | 0.57231 | 0.0 | 2.17 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.08 Other | | 0.9209 | | | 3.50 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: 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 = 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 : 2067169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067169 -348.36245 -348.36245 -144.94195 -235.11229 392.88958 -592.60315 -348.36245 0 2067200 -348.36473 -348.36473 3.1933707 6.2245267 73.059693 -69.704108 -348.36473 0 2067300 -348.36495 -348.36495 -1.5435533 1.9672994 -3.3626634 -3.2352958 -348.36495 0 2067400 -348.36495 -348.36495 -1.2556329 -2.5302329 -0.75000581 -0.48665994 -348.36495 0 2067500 -348.36495 -348.36495 -0.8409001 1.0777699 -0.78776486 -2.8127054 -348.36495 0 2067600 -348.36496 -348.36496 0.046130752 -0.12430742 0.17545341 0.08724627 -348.36496 0 2067700 -348.36496 -348.36496 -0.12251284 -0.1058644 -0.34694291 0.085268772 -348.36496 0 2067800 -348.36496 -348.36496 0.070575405 0.066623417 0.066974893 0.078127905 -348.36496 0 2067900 -348.36496 -348.36496 0.056008625 0.054890728 0.16271708 -0.049581938 -348.36496 0 2067918 -348.36496 -348.36496 -0.0038830101 -0.0083678631 -0.0073132391 0.004032072 -348.36496 0 Loop time of 25.0502 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.362447858 -348.364955046 -348.364955046 Force two-norm initial, final = 0.941839 3.28835e-05 Force max component initial, final = 0.725088 1.02384e-05 Final line search alpha, max atom move = 1 1.02384e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.71 | 22.71 | 22.71 | 0.0 | 90.66 Neigh | 0.6498 | 0.6498 | 0.6498 | 0.0 | 2.59 Comm | 0.4997 | 0.4997 | 0.4997 | 0.0 | 1.99 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 1.188 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067918 -348.4137 -348.4137 -78.401678 -349.32546 436.39069 -322.27027 -348.4137 0 2068000 -348.41456 -348.41456 4.2272943 30.165834 -10.960368 -6.5235833 -348.41456 0 2068100 -348.41458 -348.41458 -0.30464877 -0.89466822 -0.61520268 0.59592461 -348.41458 0 2068200 -348.41458 -348.41458 -0.99256722 -1.4610122 0.047731819 -1.5644213 -348.41458 0 2068300 -348.41458 -348.41458 -0.12259981 -0.39791596 0.17382753 -0.143711 -348.41458 0 2068400 -348.41458 -348.41458 -0.069656864 -0.16886406 0.21531173 -0.25541827 -348.41458 0 2068500 -348.41458 -348.41458 0.0017807496 0.014189562 0.10171983 -0.11056714 -348.41458 0 2068600 -348.41458 -348.41458 0.0027687366 0.030217781 0.021920041 -0.043831613 -348.41458 0 2068700 -348.41458 -348.41458 -0.00095506099 -0.016625935 -0.013299189 0.027059941 -348.41458 0 2068800 -348.41458 -348.41458 0.00045344582 0.0083481685 0.0063547769 -0.013342608 -348.41458 0 2068900 -348.41458 -348.41458 -0.00018690179 -0.00021333005 -0.0015018177 0.0011544423 -348.41458 0 2069000 -348.41458 -348.41458 0.00074732258 -0.0010164268 0.0024149026 0.00084349194 -348.41458 0 2069100 -348.41458 -348.41458 1.0076677e-06 -5.0626147e-07 9.1892716e-07 2.6103373e-06 -348.41458 0 2069200 -348.41458 -348.41458 8.241699e-09 2.8253167e-08 8.5158209e-09 -1.2043891e-08 -348.41458 0 2069221 -348.41458 -348.41458 -1.6554969e-09 -2.6122722e-09 -1.2446432e-09 -1.1095755e-09 -348.41458 0 Loop time of 42.516 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.413701691 -348.41458108 -348.41458108 Force two-norm initial, final = 0.798618 4.2739e-12 Force max component initial, final = 0.533873 3.19633e-12 Final line search alpha, max atom move = 1 3.19633e-12 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 92.64 Neigh | 0.56412 | 0.56412 | 0.56412 | 0.0 | 1.33 Comm | 0.68239 | 0.68239 | 0.68239 | 0.0 | 1.61 Output | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.00 Modify | 0.0029006 | 0.0029006 | 0.0029006 | 0.0 | 0.01 Other | | 1.881 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069221 -348.42437 -348.42437 -17.832788 -447.31182 459.43885 -65.62539 -348.42437 0 2069300 -348.42461 -348.42461 0.028850678 4.5199864 -0.11698575 -4.3164486 -348.42461 0 2069400 -348.42461 -348.42461 -0.17048936 0.17589587 -0.64859967 -0.038764274 -348.42461 0 2069500 -348.42461 -348.42461 -0.44488192 -0.43592929 -1.360002 0.46128558 -348.42461 0 2069600 -348.42461 -348.42461 -0.015397835 -0.12850446 0.029884615 0.052426344 -348.42461 0 2069700 -348.42461 -348.42461 -0.0012844988 -0.016119637 -0.0050138802 0.017280021 -348.42461 0 2069800 -348.42461 -348.42461 0.0016213895 0.0049042538 0.003592599 -0.0036326842 -348.42461 0 2069873 -348.42461 -348.42461 -0.00013318416 -0.00015486857 -0.00010879427 -0.00013588963 -348.42461 0 Loop time of 21.2824 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.424369626 -348.424614173 -348.424614173 Force two-norm initial, final = 0.789254 2.95493e-07 Force max component initial, final = 0.562026 1.89508e-07 Final line search alpha, max atom move = 1 1.89508e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.409 | 19.409 | 19.409 | 0.0 | 91.20 Neigh | 0.36769 | 0.36769 | 0.36769 | 0.0 | 1.73 Comm | 0.36854 | 0.36854 | 0.36854 | 0.0 | 1.73 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.017708 | 0.017708 | 0.017708 | 0.0 | 0.08 Other | | 1.119 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2069873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069873 -348.4016 -348.4016 38.256996 -500.26984 462.7253 152.31554 -348.4016 0 2069900 -348.40196 -348.40196 0.63969264 5.8090212 18.707 -22.596943 -348.40196 0 2070000 -348.40197 -348.40197 -1.0243099 0.19788257 -1.3379158 -1.9328965 -348.40197 0 2070100 -348.40197 -348.40197 -1.0500127 -0.72097389 -0.90492301 -1.5241412 -348.40197 0 2070200 -348.40197 -348.40197 0.090519538 0.54092813 0.30202143 -0.57139095 -348.40197 0 2070300 -348.40197 -348.40197 -0.028956096 -0.063167058 -0.0060136139 -0.017687616 -348.40197 0 2070400 -348.40197 -348.40197 -0.02871732 -0.016428029 -0.047624727 -0.022099206 -348.40197 0 2070500 -348.40197 -348.40197 -0.016120407 -0.013916449 -0.010763075 -0.023681696 -348.40197 0 2070600 -348.40197 -348.40197 0.00054417552 -0.0054959956 0.0137948 -0.0066662778 -348.40197 0 2070649 -348.40197 -348.40197 1.2543146e-05 -0.00040868705 -0.00020704653 0.00065336302 -348.40197 0 Loop time of 25.1391 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.401595744 -348.401974443 -348.401974443 Force two-norm initial, final = 0.856212 9.97338e-07 Force max component initial, final = 0.611963 7.99207e-07 Final line search alpha, max atom move = 1 7.99207e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.371 | 23.371 | 23.371 | 0.0 | 92.97 Neigh | 0.22222 | 0.22222 | 0.22222 | 0.0 | 0.88 Comm | 0.39374 | 0.39374 | 0.39374 | 0.0 | 1.57 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.042448 | 0.042448 | 0.042448 | 0.0 | 0.17 Other | | 1.11 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2070649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070649 -348.42258 -348.42258 -31.225379 0.01831675 38.259792 -131.95425 -348.42258 0 2070700 -348.4227 -348.4227 3.8552628 -11.030213 6.4792124 16.11679 -348.4227 0 2070800 -348.42271 -348.42271 -0.98859886 -0.53183259 -1.5487469 -0.88521707 -348.42271 0 2070900 -348.42271 -348.42271 -0.24500491 -0.84284018 -0.15610078 0.26392624 -348.42271 0 2071000 -348.42271 -348.42271 0.031899526 0.055062287 0.02394174 0.016694552 -348.42271 0 2071089 -348.42271 -348.42271 0.018110868 -0.0038951117 0.024081282 0.034146434 -348.42271 0 Loop time of 15.0695 on 1 procs for 440 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.422584593 -348.422709197 -348.422709197 Force two-norm initial, final = 0.175306 5.42662e-05 Force max component initial, final = 0.161421 4.17732e-05 Final line search alpha, max atom move = 1 4.17732e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.316 | 13.316 | 13.316 | 0.0 | 88.37 Neigh | 0.89013 | 0.89013 | 0.89013 | 0.0 | 5.91 Comm | 0.32342 | 0.32342 | 0.32342 | 0.0 | 2.15 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.01 Other | | 0.5384 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2071089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071089 -348.37941 -348.37941 67.136791 -525.57527 451.26852 275.71713 -348.37941 0 2071100 -348.38003 -348.38003 -30.251154 -13.340744 -46.183084 -31.229636 -348.38003 0 2071200 -348.38014 -348.38014 0.21512364 2.5688817 -1.740409 -0.18310174 -348.38014 0 2071300 -348.38014 -348.38014 -0.23461572 -0.73835672 -0.28256719 0.31707676 -348.38014 0 2071400 -348.38014 -348.38014 -0.12836502 -0.64851947 0.011325673 0.25209872 -348.38014 0 2071500 -348.38014 -348.38014 -0.068466165 -0.043261165 -0.056142504 -0.10599483 -348.38014 0 2071600 -348.38014 -348.38014 -0.0012764893 -0.0071090822 -0.010284713 0.013564327 -348.38014 0 2071656 -348.38014 -348.38014 0.0064020036 0.016040785 -0.018551049 0.021716275 -348.38014 0 Loop time of 18.9318 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.379407351 -348.380141298 -348.380141298 Force two-norm initial, final = 0.918046 4.05339e-05 Force max component initial, final = 0.642922 2.65631e-05 Final line search alpha, max atom move = 1 2.65631e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 91.74 Neigh | 0.55455 | 0.55455 | 0.55455 | 0.0 | 2.93 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 1.19 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.11 Other | | 0.7622 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 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 : 2071656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071656 -348.32336 -348.32336 91.148426 -502.31418 408.57465 367.1848 -348.32336 0 2071700 -348.32438 -348.32438 3.0538484 1.0952053 -4.4323898 12.49873 -348.32438 0 2071800 -348.32442 -348.32442 1.0759465 0.8180542 1.0448376 1.3649478 -348.32442 0 2071900 -348.32442 -348.32442 -1.0738408 -2.3436896 -0.82052583 -0.057306888 -348.32442 0 2072000 -348.32442 -348.32442 0.050322665 0.028224907 -0.089878443 0.21262153 -348.32442 0 2072100 -348.32442 -348.32442 -0.085506197 -0.11708876 -0.05008937 -0.08934046 -348.32442 0 2072200 -348.32442 -348.32442 0.050447751 0.17496388 0.071012653 -0.094633276 -348.32442 0 2072288 -348.32442 -348.32442 0.016119228 -0.010080252 0.017416963 0.041020975 -348.32442 0 Loop time of 20.9605 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.323356152 -348.324420601 -348.324420601 Force two-norm initial, final = 0.920775 6.5941e-05 Force max component initial, final = 0.614507 5.01789e-05 Final line search alpha, max atom move = 1 5.01789e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.918 | 18.918 | 18.918 | 0.0 | 90.26 Neigh | 0.66977 | 0.66977 | 0.66977 | 0.0 | 3.20 Comm | 0.31639 | 0.31639 | 0.31639 | 0.0 | 1.51 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.021687 | 0.021687 | 0.021687 | 0.0 | 0.10 Other | | 1.034 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52092 ave 52092 max 52092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52092 Ave neighs/atom = 449.069 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 : 2072288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072288 -348.26423 -348.26423 99.25964 -446.81367 351.74342 392.84918 -348.26423 0 2072300 -348.26514 -348.26514 -23.841971 49.616846 -30.984804 -90.157956 -348.26514 0 2072400 -348.26535 -348.26535 0.34338026 -0.79431819 -2.071346 3.895805 -348.26535 0 2072500 -348.26535 -348.26535 -0.2286798 -0.52971209 -0.28896936 0.13264205 -348.26535 0 2072600 -348.26535 -348.26535 0.00079424271 0.22041667 0.1129326 -0.33096654 -348.26535 0 2072700 -348.26535 -348.26535 0.024750665 -0.021807256 -0.0049069437 0.1009662 -348.26535 0 2072800 -348.26535 -348.26535 -0.037586903 -0.013649915 -0.041365158 -0.057745636 -348.26535 0 2072813 -348.26535 -348.26535 0.048044002 0.065574092 0.04315526 0.035402653 -348.26535 0 Loop time of 17.7861 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.264227207 -348.265347754 -348.265347754 Force two-norm initial, final = 0.857873 0.000122579 Force max component initial, final = 0.54666 8.02593e-05 Final line search alpha, max atom move = 1 8.02593e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.991 | 15.991 | 15.991 | 0.0 | 89.90 Neigh | 0.78216 | 0.78216 | 0.78216 | 0.0 | 4.40 Comm | 0.26138 | 0.26138 | 0.26138 | 0.0 | 1.47 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.01 Other | | 0.7506 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 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 : 2072813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072813 -348.21014 -348.21014 93.403154 -369.41291 284.12888 365.49349 -348.21014 0 2072900 -348.21106 -348.21106 5.003478 8.4896496 5.2991401 1.2216442 -348.21106 0 2073000 -348.21107 -348.21107 1.4577133 1.7675039 0.90003438 1.7056016 -348.21107 0 2073100 -348.21107 -348.21107 0.14830922 -0.24670587 0.31805976 0.37357378 -348.21107 0 2073200 -348.21107 -348.21107 0.13151896 0.19000844 0.14386069 0.060687758 -348.21107 0 2073300 -348.21107 -348.21107 -0.16121092 -0.15760014 -0.22213737 -0.10389525 -348.21107 0 2073381 -348.21107 -348.21107 0.061521949 0.035030741 0.033708926 0.11582618 -348.21107 0 Loop time of 18.882 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.210142752 -348.211067087 -348.211067087 Force two-norm initial, final = 0.736784 0.000154858 Force max component initial, final = 0.452007 0.000141712 Final line search alpha, max atom move = 1 0.000141712 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.358 | 17.358 | 17.358 | 0.0 | 91.93 Neigh | 0.43075 | 0.43075 | 0.43075 | 0.0 | 2.28 Comm | 0.1712 | 0.1712 | 0.1712 | 0.0 | 0.91 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.00 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.01 Other | | 0.9205 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2073381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073381 -348.16715 -348.16715 73.219204 -277.79497 206.73886 290.71372 -348.16715 0 2073400 -348.16767 -348.16767 -10.983889 6.2816082 -16.676368 -22.556909 -348.16767 0 2073500 -348.16773 -348.16773 0.61659047 1.4825457 1.761219 -1.3939933 -348.16773 0 2073600 -348.16773 -348.16773 2.158244 1.3453916 1.957894 3.1714463 -348.16773 0 2073700 -348.16773 -348.16773 0.021019862 -0.27831829 0.1842266 0.15715128 -348.16773 0 2073800 -348.16773 -348.16773 0.0092977522 0.024208798 0.016754626 -0.013070168 -348.16773 0 2073900 -348.16773 -348.16773 0.012584048 0.052518865 0.029285984 -0.044052706 -348.16773 0 2074000 -348.16773 -348.16773 0.0017374862 0.0096552748 0.010558616 -0.015001432 -348.16773 0 2074060 -348.16773 -348.16773 0.0044023486 -0.0015725763 -0.013777465 0.028557088 -348.16773 0 Loop time of 22.6856 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.167147154 -348.167731965 -348.167731965 Force two-norm initial, final = 0.563365 5.82589e-05 Force max component initial, final = 0.355746 3.49426e-05 Final line search alpha, max atom move = 1 3.49426e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.933 | 20.933 | 20.933 | 0.0 | 92.28 Neigh | 0.49316 | 0.49316 | 0.49316 | 0.0 | 2.17 Comm | 0.31249 | 0.31249 | 0.31249 | 0.0 | 1.38 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.10 Other | | 0.9244 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52075 ave 52075 max 52075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52075 Ave neighs/atom = 448.922 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 : 2074060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074060 -348.1393 -348.1393 47.452645 -173.18811 126.98268 188.56336 -348.1393 0 2074100 -348.13953 -348.13953 -1.1929581 2.1234359 -10.107063 4.4047529 -348.13953 0 2074200 -348.13955 -348.13955 1.4939197 1.9028779 0.79679236 1.7820887 -348.13955 0 2074300 -348.13955 -348.13955 0.9261562 1.0056348 0.73335491 1.0394789 -348.13955 0 2074400 -348.13955 -348.13955 -0.20172045 -0.41961849 0.21822977 -0.40377261 -348.13955 0 2074500 -348.13955 -348.13955 -0.074063039 0.014869312 -0.063874365 -0.17318406 -348.13955 0 2074600 -348.13955 -348.13955 0.068657751 0.065600132 0.010977862 0.12939526 -348.13955 0 2074700 -348.13955 -348.13955 -0.012872641 -0.011604693 -0.026279383 -0.00073384585 -348.13955 0 2074709 -348.13955 -348.13955 -0.041694712 -0.0059482501 -0.054558594 -0.064577292 -348.13955 0 Loop time of 21.3687 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139300316 -348.139547223 -348.139547223 Force two-norm initial, final = 0.356585 0.000119321 Force max component initial, final = 0.230758 7.90249e-05 Final line search alpha, max atom move = 1 7.90249e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.669 | 19.669 | 19.669 | 0.0 | 92.04 Neigh | 0.24362 | 0.24362 | 0.24362 | 0.0 | 1.14 Comm | 0.50971 | 0.50971 | 0.50971 | 0.0 | 2.39 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.042185 | 0.042185 | 0.042185 | 0.0 | 0.20 Other | | 0.9042 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2074709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074709 -348.12895 -348.12895 18.240576 -63.174832 46.925561 70.970999 -348.12895 0 2074800 -348.129 -348.129 -2.0940108 -0.53561267 -2.0049681 -3.7414517 -348.129 0 2074900 -348.129 -348.129 -0.51097331 -0.84865423 -0.72085999 0.036594286 -348.129 0 2075000 -348.129 -348.129 0.15527679 0.41868548 0.43796816 -0.39082328 -348.129 0 2075100 -348.129 -348.129 0.074911405 0.065275268 0.045837842 0.11362111 -348.129 0 2075200 -348.129 -348.129 -0.0027812071 -0.00064053237 -0.0027263357 -0.0049767531 -348.129 0 2075300 -348.129 -348.129 -0.0001432478 -0.00015293971 -0.00032964882 5.2845116e-05 -348.129 0 2075400 -348.129 -348.129 6.4234055e-06 -1.2193121e-05 3.2418356e-06 2.8221502e-05 -348.129 0 2075496 -348.129 -348.129 -2.2720589e-09 2.5235766e-08 -4.0459128e-08 8.4071854e-09 -348.129 0 Loop time of 25.6807 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.12895486 -348.128996397 -348.128996397 Force two-norm initial, final = 0.132812 6.00053e-11 Force max component initial, final = 0.0868565 4.95149e-11 Final line search alpha, max atom move = 1 4.95149e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.076 | 24.076 | 24.076 | 0.0 | 93.75 Neigh | 0.056393 | 0.056393 | 0.056393 | 0.0 | 0.22 Comm | 0.55196 | 0.55196 | 0.55196 | 0.0 | 2.15 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.01 Other | | 0.9939 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 2075496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075496 -348.13699 -348.13699 -12.659284 48.540181 -34.082035 -52.435999 -348.13699 0 2075500 -348.13701 -348.13701 33.044835 36.648994 6.5329871 55.952524 -348.13701 0 2075600 -348.13702 -348.13702 -0.31505906 -0.42968123 0.42733797 -0.94283393 -348.13702 0 2075700 -348.13702 -348.13702 0.037040697 -0.37801657 0.14803463 0.34110403 -348.13702 0 2075800 -348.13702 -348.13702 -0.012844057 -0.09003633 0.090988535 -0.039484378 -348.13702 0 2075900 -348.13702 -348.13702 0.0064734275 -0.015603293 -0.036632639 0.071656215 -348.13702 0 2076000 -348.13702 -348.13702 0.0055927719 0.0091301397 -0.01646574 0.024113916 -348.13702 0 2076100 -348.13702 -348.13702 0.00074923237 0.035233283 -0.010768658 -0.022216927 -348.13702 0 2076200 -348.13702 -348.13702 -0.042820934 0.03121507 -0.14041902 -0.019258854 -348.13702 0 2076300 -348.13702 -348.13702 -0.012862199 -0.027273953 -0.0069167009 -0.0043959426 -348.13702 0 2076400 -348.13702 -348.13702 -2.2975472e-05 0.00015630973 6.5799369e-05 -0.00029103551 -348.13702 0 2076466 -348.13702 -348.13702 -1.3114277e-05 9.7767536e-06 -4.9685396e-05 5.6581231e-07 -348.13702 0 Loop time of 31.4518 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.136993333 -348.137019469 -348.137019469 Force two-norm initial, final = 0.0994913 6.56445e-08 Force max component initial, final = 0.064174 6.0808e-08 Final line search alpha, max atom move = 1 6.0808e-08 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.415 | 29.415 | 29.415 | 0.0 | 93.52 Neigh | 0.17744 | 0.17744 | 0.17744 | 0.0 | 0.56 Comm | 0.47396 | 0.47396 | 0.47396 | 0.0 | 1.51 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0021477 | 0.0021477 | 0.0021477 | 0.0 | 0.01 Other | | 1.383 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2076466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076466 -348.16274 -348.16274 -43.627811 154.7695 -114.40052 -171.25241 -348.16274 0 2076500 -348.16293 -348.16293 -4.5749297 -5.547033 -9.8428854 1.6651293 -348.16293 0 2076600 -348.16295 -348.16295 -0.96693421 -0.93212548 -0.55337212 -1.415305 -348.16295 0 2076700 -348.16295 -348.16295 -0.019312558 -0.14872663 0.025090137 0.06569882 -348.16295 0 2076800 -348.16295 -348.16295 0.0068423521 0.03600393 -0.0015180353 -0.013958838 -348.16295 0 2076900 -348.16295 -348.16295 -0.0034518631 -0.0095236462 -0.015413051 0.014581108 -348.16295 0 2077000 -348.16295 -348.16295 0.0030043485 0.0085752699 0.0023676332 -0.0019298575 -348.16295 0 2077100 -348.16295 -348.16295 -0.00040221422 -0.00027482538 -0.00055124002 -0.00038057726 -348.16295 0 2077200 -348.16295 -348.16295 -5.5004175e-09 -3.8980467e-06 -3.7760707e-07 4.2591525e-06 -348.16295 0 Loop time of 24.1997 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162740792 -348.162946147 -348.162946147 Force two-norm initial, final = 0.321437 1.30264e-08 Force max component initial, final = 0.209585 5.21269e-09 Final line search alpha, max atom move = 1 5.21269e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.3 | 22.3 | 22.3 | 0.0 | 92.15 Neigh | 0.4152 | 0.4152 | 0.4152 | 0.0 | 1.72 Comm | 0.4037 | 0.4037 | 0.4037 | 0.0 | 1.67 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.09 Other | | 1.058 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52157 ave 52157 max 52157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52157 Ave neighs/atom = 449.629 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 : 2077200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077200 -348.20401 -348.20401 -69.886071 255.48267 -191.71553 -273.42535 -348.20401 0 2077300 -348.20452 -348.20452 0.33588227 -4.5609809 2.8916094 2.6770183 -348.20452 0 2077400 -348.20453 -348.20453 0.65665466 0.79570325 1.3314349 -0.15717414 -348.20453 0 2077500 -348.20453 -348.20453 0.17645752 0.055292491 0.61304315 -0.13896307 -348.20453 0 2077600 -348.20453 -348.20453 -0.12166506 -0.12895074 -0.12318929 -0.11285514 -348.20453 0 2077700 -348.20453 -348.20453 -0.00058740661 -0.028447346 -0.014165228 0.040850355 -348.20453 0 2077800 -348.20453 -348.20453 -0.0097562009 -0.0031002232 -0.010510497 -0.015657883 -348.20453 0 2077900 -348.20453 -348.20453 0.010958181 0.016705791 0.016233759 -6.5007108e-05 -348.20453 0 2078000 -348.20453 -348.20453 -0.0049228758 -0.0046983667 -0.0030485004 -0.0070217604 -348.20453 0 2078100 -348.20453 -348.20453 -3.3712135e-07 -1.6563132e-07 -2.2118538e-07 -6.2454736e-07 -348.20453 0 2078171 -348.20453 -348.20453 -2.0411073e-07 -1.7975469e-07 -1.4413554e-07 -2.8844197e-07 -348.20453 0 Loop time of 32.1616 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.204012071 -348.204532189 -348.204532189 Force two-norm initial, final = 0.523963 4.61461e-10 Force max component initial, final = 0.334613 3.53011e-10 Final line search alpha, max atom move = 1 3.53011e-10 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 92.62 Neigh | 0.68559 | 0.68559 | 0.68559 | 0.0 | 2.13 Comm | 0.40635 | 0.40635 | 0.40635 | 0.0 | 1.26 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018462 | 0.018462 | 0.018462 | 0.0 | 0.06 Other | | 1.262 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 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 : 2078171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078171 -348.25696 -348.25696 -88.420053 348.08778 -264.92802 -348.41991 -348.25696 0 2078200 -348.25775 -348.25775 6.6361117 15.736903 -8.9874401 13.158873 -348.25775 0 2078300 -348.25782 -348.25782 3.0195929 5.8005012 -0.88388302 4.1421604 -348.25782 0 2078400 -348.25782 -348.25782 0.27112558 0.67417157 0.38470643 -0.24550127 -348.25782 0 2078500 -348.25782 -348.25782 -0.16125971 -0.13187372 -0.15705681 -0.1948486 -348.25782 0 2078600 -348.25782 -348.25782 0.003763782 -0.011851435 -0.01427712 0.037419902 -348.25782 0 2078700 -348.25782 -348.25782 0.0011112656 0.00018172787 0.0045437323 -0.0013916633 -348.25782 0 2078800 -348.25782 -348.25782 -1.2379252e-05 -1.2574573e-05 -2.3016521e-05 -1.5466631e-06 -348.25782 0 2078900 -348.25782 -348.25782 2.1601079e-06 2.364134e-06 2.3315963e-06 1.7845935e-06 -348.25782 0 2079000 -348.25782 -348.25782 2.4460868e-08 -9.2698238e-09 7.5681908e-08 6.9705199e-09 -348.25782 0 2079071 -348.25782 -348.25782 -6.8952172e-09 -1.5769378e-08 3.7475478e-09 -8.663821e-09 -348.25782 0 Loop time of 29.4861 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.25695704 -348.257824055 -348.257824055 Force two-norm initial, final = 0.695811 2.30108e-11 Force max component initial, final = 0.42636 1.92907e-11 Final line search alpha, max atom move = 1 1.92907e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.22 | 27.22 | 27.22 | 0.0 | 92.32 Neigh | 0.35636 | 0.35636 | 0.35636 | 0.0 | 1.21 Comm | 0.46699 | 0.46699 | 0.46699 | 0.0 | 1.58 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.01 Other | | 1.44 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 2079071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079071 -348.31587 -348.31587 -96.349609 424.7136 -332.05519 -381.70724 -348.31587 0 2079100 -348.31686 -348.31686 10.443256 -6.6294653 19.587002 18.372231 -348.31686 0 2079200 -348.31695 -348.31695 -0.34838227 4.6399774 -1.9397342 -3.74539 -348.31695 0 2079300 -348.31695 -348.31695 0.16848188 1.0401572 -3.4471224 2.9124109 -348.31695 0 2079400 -348.31695 -348.31695 -0.14008196 -0.95156895 1.0503612 -0.51903811 -348.31695 0 2079500 -348.31695 -348.31695 0.21110623 0.12815998 -0.14420195 0.64936065 -348.31695 0 2079600 -348.31695 -348.31695 0.028639247 0.15070012 -0.076570191 0.011787809 -348.31695 0 2079700 -348.31695 -348.31695 0.0018104559 0.0041323323 -0.0037228019 0.0050218372 -348.31695 0 2079800 -348.31695 -348.31695 5.3739927e-05 0.00084287659 0.00087205403 -0.0015537108 -348.31695 0 2079900 -348.31695 -348.31695 -1.0928743e-07 -1.0531007e-07 -1.0976464e-07 -1.1278757e-07 -348.31695 0 2079935 -348.31695 -348.31695 4.5398867e-08 1.1447023e-07 -6.8858705e-08 9.0585075e-08 -348.31695 0 Loop time of 29.0542 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.315870094 -348.316951702 -348.316951702 Force two-norm initial, final = 0.820146 2.03247e-10 Force max component initial, final = 0.51968 1.40011e-10 Final line search alpha, max atom move = 1 1.40011e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.461 | 26.461 | 26.461 | 0.0 | 91.08 Neigh | 0.9194 | 0.9194 | 0.9194 | 0.0 | 3.16 Comm | 0.4698 | 0.4698 | 0.4698 | 0.0 | 1.62 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.08 Other | | 1.181 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 2079935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079935 -348.373 -348.373 -93.260762 479.26958 -390.94561 -368.10625 -348.373 0 2080000 -348.37404 -348.37404 -4.5128108 -8.8039434 -6.0977427 1.3632536 -348.37404 0 2080100 -348.37407 -348.37407 1.8945596 2.3817755 1.3879432 1.9139601 -348.37407 0 2080200 -348.37407 -348.37407 -0.55120502 0.63168117 -2.3345539 0.049257685 -348.37407 0 2080300 -348.37407 -348.37407 -0.015934429 0.042377068 0.0056779918 -0.095858347 -348.37407 0 2080382 -348.37407 -348.37407 -0.038169775 -0.035291211 -0.026939528 -0.052278585 -348.37407 0 Loop time of 15.0402 on 1 procs for 447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.372996321 -348.37406611 -348.37406611 Force two-norm initial, final = 0.890798 9.74067e-05 Force max component initial, final = 0.586377 6.39672e-05 Final line search alpha, max atom move = 1 6.39672e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.451 | 13.451 | 13.451 | 0.0 | 89.43 Neigh | 0.71494 | 0.71494 | 0.71494 | 0.0 | 4.75 Comm | 0.30044 | 0.30044 | 0.30044 | 0.0 | 2.00 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.01 Other | | 0.5728 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 2080382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080382 -348.41877 -348.41877 -72.520329 509.04141 -436.18304 -290.41936 -348.41877 0 2080400 -348.41945 -348.41945 6.571962 2.0292198 16.852836 0.83382983 -348.41945 0 2080500 -348.41954 -348.41954 8.8763372 -1.1056252 16.484795 11.249842 -348.41954 0 2080600 -348.41955 -348.41955 0.85611256 0.41322704 2.9726707 -0.81756004 -348.41955 0 2080700 -348.41955 -348.41955 0.031158052 -0.11462599 0.46134516 -0.25324501 -348.41955 0 2080800 -348.41955 -348.41955 -0.071421043 -0.15455124 -0.1217017 0.061989813 -348.41955 0 2080900 -348.41955 -348.41955 -0.0081254604 -0.008459469 -0.0075236935 -0.0083932186 -348.41955 0 2081000 -348.41955 -348.41955 -0.00088607365 -0.0012581987 -0.0010263159 -0.00037370633 -348.41955 0 2081100 -348.41955 -348.41955 4.4896713e-06 1.1381796e-07 -9.0219405e-06 2.2377137e-05 -348.41955 0 2081200 -348.41955 -348.41955 2.4376974e-08 4.0684763e-08 8.7823522e-09 2.3663805e-08 -348.41955 0 2081285 -348.41955 -348.41955 2.0625241e-08 1.7878131e-08 2.6740119e-08 1.7257472e-08 -348.41955 0 Loop time of 30.3897 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.418768305 -348.41954848 -348.41954848 Force two-norm initial, final = 0.900212 4.73169e-11 Force max component initial, final = 0.622743 3.27206e-11 Final line search alpha, max atom move = 1 3.27206e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.35 | 27.35 | 27.35 | 0.0 | 90.00 Neigh | 1.2596 | 1.2596 | 1.2596 | 0.0 | 4.14 Comm | 0.54472 | 0.54472 | 0.54472 | 0.0 | 1.79 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 1.233 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 2081285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081285 -348.44246 -348.44246 -36.647107 504.75519 -464.89626 -149.80025 -348.44246 0 2081300 -348.44281 -348.44281 -14.312785 -11.819036 -1.9511247 -29.168195 -348.44281 0 2081400 -348.44284 -348.44284 0.8517217 3.1571841 0.74687457 -1.3488935 -348.44284 0 2081500 -348.44285 -348.44285 0.33401477 0.29398219 -0.017578546 0.72564067 -348.44285 0 2081600 -348.44285 -348.44285 -0.010942559 -0.0045172058 0.0017337399 -0.030044212 -348.44285 0 2081700 -348.44285 -348.44285 0.0017960563 -0.0027597048 -0.0084545018 0.016602376 -348.44285 0 2081780 -348.44285 -348.44285 0.003079666 -0.0021578534 0.0069837613 0.0044130901 -348.44285 0 Loop time of 16.4996 on 1 procs for 495 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.442463025 -348.44284538 -348.44284538 Force two-norm initial, final = 0.861168 1.05918e-05 Force max component initial, final = 0.617455 8.54567e-06 Final line search alpha, max atom move = 1 8.54567e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.313 | 15.313 | 15.313 | 0.0 | 92.81 Neigh | 0.28916 | 0.28916 | 0.28916 | 0.0 | 1.75 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 1.25 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.6906 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 2081780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081780 -348.43382 -348.43382 14.204351 459.07078 -475.1818 58.724068 -348.43382 0 2081800 -348.43406 -348.43406 0.015158014 -1.8305135 1.1253576 0.75062993 -348.43406 0 2081900 -348.43407 -348.43407 -0.23685692 -1.5719068 2.5845973 -1.7232612 -348.43407 0 2082000 -348.43407 -348.43407 0.82169981 1.5579469 1.5272004 -0.62004783 -348.43407 0 2082100 -348.43407 -348.43407 0.039236636 0.014155645 0.041670961 0.061883302 -348.43407 0 2082200 -348.43407 -348.43407 -0.01028004 -0.0059891463 -0.014017397 -0.010833576 -348.43407 0 2082300 -348.43407 -348.43407 6.7870978e-05 0.00089344244 -0.00011763353 -0.00057219598 -348.43407 0 2082400 -348.43407 -348.43407 0.00072670868 0.00068736973 0.0011061008 0.00038665549 -348.43407 0 2082456 -348.43407 -348.43407 -5.5051701e-06 2.4467106e-05 4.3454256e-06 -4.5328042e-05 -348.43407 0 Loop time of 22.1819 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.433821295 -348.434070966 -348.434070966 Force two-norm initial, final = 0.812066 1.3731e-07 Force max component initial, final = 0.581258 5.54459e-08 Final line search alpha, max atom move = 1 5.54459e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.73 | 20.73 | 20.73 | 0.0 | 93.45 Neigh | 0.26481 | 0.26481 | 0.26481 | 0.0 | 1.19 Comm | 0.29644 | 0.29644 | 0.29644 | 0.0 | 1.34 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.8892 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2082456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082456 -348.38513 -348.38513 79.275616 379.6632 -462.80062 320.96427 -348.38513 0 2082500 -348.38596 -348.38596 7.9425249 -1.9512338 44.641456 -18.862648 -348.38596 0 2082600 -348.386 -348.386 2.3001588 2.938589 1.9098383 2.0520489 -348.386 0 2082700 -348.386 -348.386 1.0373829 2.1070601 1.4719704 -0.46688182 -348.386 0 2082800 -348.386 -348.386 0.9994218 1.4524931 1.6305991 -0.084826798 -348.386 0 2082900 -348.386 -348.386 -0.10732509 -0.099504351 -0.17469672 -0.047774205 -348.386 0 2083000 -348.386 -348.386 0.086751084 -0.039368464 -0.029203688 0.3288254 -348.386 0 2083100 -348.386 -348.386 -0.055598804 -0.01420312 0.01969863 -0.17229192 -348.386 0 2083200 -348.386 -348.386 0.0021065983 0.011108253 -0.01424561 0.009457152 -348.386 0 2083300 -348.386 -348.386 0.010615785 0.009001106 0.015416902 0.0074293477 -348.386 0 2083400 -348.386 -348.386 -0.00012987085 -0.00047183731 -0.0001696245 0.00025184925 -348.386 0 2083500 -348.386 -348.386 1.3955205e-05 3.5966711e-05 1.6250021e-05 -1.0351116e-05 -348.386 0 2083600 -348.386 -348.386 -1.3380803e-08 -2.1235909e-08 -6.1016373e-09 -1.2804862e-08 -348.386 0 2083700 -348.386 -348.386 2.915941e-09 9.1206647e-09 2.9787145e-09 -3.3515563e-09 -348.386 0 2083794 -348.386 -348.386 5.7892311e-09 -1.0236237e-09 8.6592599e-09 9.7320572e-09 -348.386 0 Loop time of 44.076 on 1 procs for 1338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.385129822 -348.386001191 -348.386001191 Force two-norm initial, final = 0.839709 1.60994e-11 Force max component initial, final = 0.56612 1.19038e-11 Final line search alpha, max atom move = 1 1.19038e-11 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.643 | 40.643 | 40.643 | 0.0 | 92.21 Neigh | 0.76346 | 0.76346 | 0.76346 | 0.0 | 1.73 Comm | 0.67604 | 0.67604 | 0.67604 | 0.0 | 1.53 Output | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.05 Modify | 0.023407 | 0.023407 | 0.023407 | 0.0 | 0.05 Other | | 1.949 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52209 ave 52209 max 52209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52209 Ave neighs/atom = 450.078 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 : 2083794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083794 -348.2936 -348.2936 149.90227 270.20139 -428.65941 608.16483 -348.2936 0 2083800 -348.2953 -348.2953 5.0499297 13.574098 20.456871 -18.881179 -348.2953 0 2083900 -348.29612 -348.29612 9.7219022 20.797806 14.350842 -5.9829409 -348.29612 0 2084000 -348.29613 -348.29613 2.1432715 5.6146509 1.9263648 -1.1112012 -348.29613 0 2084100 -348.29613 -348.29613 -0.37528358 -0.49796737 -0.52187275 -0.10601063 -348.29613 0 2084200 -348.29613 -348.29613 -0.26027012 -0.46088622 -0.36923918 0.049315044 -348.29613 0 2084300 -348.29613 -348.29613 -0.020734657 -0.049454013 -0.036094344 0.023344387 -348.29613 0 2084360 -348.29613 -348.29613 -0.034129969 -0.024288749 -0.011901357 -0.066199799 -348.29613 0 Loop time of 19.1925 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.293596995 -348.296129415 -348.296129415 Force two-norm initial, final = 0.994376 9.16937e-05 Force max component initial, final = 0.743994 8.09736e-05 Final line search alpha, max atom move = 1 8.09736e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.345 | 17.345 | 17.345 | 0.0 | 90.37 Neigh | 0.62551 | 0.62551 | 0.62551 | 0.0 | 3.26 Comm | 0.50641 | 0.50641 | 0.50641 | 0.0 | 2.64 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.7144 | | | 3.72 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: 52205 ave 52205 max 52205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52205 Ave neighs/atom = 450.043 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 : 2084360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084360 -348.16241 -348.16241 217.65639 139.15506 -380.22914 894.04324 -348.16241 0 2084400 -348.1672 -348.1672 9.9799559 -19.148298 18.178975 30.909191 -348.1672 0 2084500 -348.16747 -348.16747 -1.6948973 -1.8428809 -1.764798 -1.4770131 -348.16747 0 2084600 -348.16747 -348.16747 0.4185179 0.99281673 -1.0753634 1.3381004 -348.16747 0 2084700 -348.16747 -348.16747 -2.0597313 -3.0184499 -3.7835215 0.6227774 -348.16747 0 2084800 -348.16747 -348.16747 0.19802554 -0.22784996 0.17775258 0.64417398 -348.16747 0 2084900 -348.16747 -348.16747 -0.033000088 -0.061721275 0.073655049 -0.11093404 -348.16747 0 2085000 -348.16747 -348.16747 0.0079154795 0.021444248 0.046077278 -0.043775088 -348.16747 0 2085036 -348.16747 -348.16747 0.014928382 0.021588873 0.021356766 0.0018395067 -348.16747 0 Loop time of 22.9905 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162410614 -348.167473592 -348.167473592 Force two-norm initial, final = 1.24455 3.94451e-05 Force max component initial, final = 1.09388 2.64194e-05 Final line search alpha, max atom move = 1 2.64194e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 89.75 Neigh | 1.0214 | 1.0214 | 1.0214 | 0.0 | 4.44 Comm | 0.43118 | 0.43118 | 0.43118 | 0.0 | 1.88 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.01 Other | | 0.9024 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2085036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085036 -347.99995 -347.99995 275.47606 8.5959429 -323.32568 1141.1579 -347.99995 0 2085100 -348.00764 -348.00764 -7.0160883 10.613946 -14.999643 -16.662569 -348.00764 0 2085200 -348.00777 -348.00777 1.7768434 3.2389068 0.28733971 1.8042838 -348.00777 0 2085300 -348.00777 -348.00777 -0.60895921 -1.1027419 -0.11883751 -0.60529825 -348.00777 0 2085400 -348.00777 -348.00777 0.074138067 0.026853557 0.19692575 -0.0013651084 -348.00777 0 2085500 -348.00777 -348.00777 0.12266903 -0.15172888 0.17599266 0.34374331 -348.00777 0 2085600 -348.00777 -348.00777 -0.31049452 -0.78622799 -0.024420048 -0.12083552 -348.00777 0 2085700 -348.00777 -348.00777 -0.09964207 0.072517532 -0.43449733 0.063053591 -348.00777 0 2085800 -348.00777 -348.00777 -0.025346292 0.14126536 -0.1516687 -0.065635535 -348.00777 0 2085900 -348.00777 -348.00777 0.00065573803 -0.015865504 0.096627379 -0.078794661 -348.00777 0 2086000 -348.00777 -348.00777 -0.42325191 -0.44879829 -0.41749361 -0.40346384 -348.00777 0 2086100 -348.00777 -348.00777 0.044279388 0.044585153 0.081472699 0.006780313 -348.00777 0 2086200 -348.00777 -348.00777 -0.022781957 0.0010645309 -0.0041071061 -0.065303296 -348.00777 0 2086300 -348.00777 -348.00777 0.12446622 0.1595016 0.011744188 0.20215286 -348.00777 0 2086400 -348.00777 -348.00777 -0.040571037 -0.0081552489 0.014060468 -0.12761833 -348.00777 0 2086500 -348.00777 -348.00777 -0.016948073 0.031258894 -0.01053496 -0.071568152 -348.00777 0 2086543 -348.00777 -348.00777 -0.039283545 -0.039864581 -0.012950502 -0.065035553 -348.00777 0 Loop time of 49.5216 on 1 procs for 1507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.999945762 -348.00777265 -348.00777265 Force two-norm initial, final = 1.50881 9.65063e-05 Force max component initial, final = 1.39653 7.95715e-05 Final line search alpha, max atom move = 1 7.95715e-05 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.759 | 45.759 | 45.759 | 0.0 | 92.40 Neigh | 0.70268 | 0.70268 | 0.70268 | 0.0 | 1.42 Comm | 0.75145 | 0.75145 | 0.75145 | 0.0 | 1.52 Output | 0.021082 | 0.021082 | 0.021082 | 0.0 | 0.04 Modify | 0.044031 | 0.044031 | 0.044031 | 0.0 | 0.09 Other | | 2.243 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52185 ave 52185 max 52185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52185 Ave neighs/atom = 449.871 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 : 2086543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086543 -347.81744 -347.81744 315.77555 -109.26425 -264.12039 1320.7113 -347.81744 0 2086600 -347.82725 -347.82725 -14.06551 -25.556553 -31.401103 14.761126 -347.82725 0 2086700 -347.8275 -347.8275 -0.66193903 -1.2113243 -0.4104072 -0.36408564 -347.8275 0 2086800 -347.8275 -347.8275 -1.3256847 -1.0788902 -1.9823183 -0.91584571 -347.8275 0 2086900 -347.82751 -347.82751 -0.50069469 -0.78700292 -0.47283995 -0.24224119 -347.82751 0 2087000 -347.82751 -347.82751 0.032223375 0.055730541 0.046707328 -0.0057677446 -347.82751 0 2087100 -347.82751 -347.82751 0.2081454 0.10648501 0.2805256 0.23742559 -347.82751 0 2087103 -347.82751 -347.82751 0.052671388 0.13970604 0.026843172 -0.0085350461 -347.82751 0 Loop time of 19.1378 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.817435508 -347.827505179 -347.827505179 Force two-norm initial, final = 1.71993 0.000198843 Force max component initial, final = 1.61672 0.000171102 Final line search alpha, max atom move = 1 0.000171102 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.055 | 17.055 | 17.055 | 0.0 | 89.12 Neigh | 0.95073 | 0.95073 | 0.95073 | 0.0 | 4.97 Comm | 0.34673 | 0.34673 | 0.34673 | 0.0 | 1.81 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012496 | 0.0012496 | 0.0012496 | 0.0 | 0.01 Other | | 0.7837 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 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 = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087103 -347.62646 -347.62646 337.02752 -203.62781 -209.25653 1423.9669 -347.62646 0 2087200 -347.63765 -347.63765 -7.9776802 -19.078768 -6.175178 1.320905 -347.63765 0 2087300 -347.63774 -347.63774 -1.1022304 -1.4930104 -0.076202538 -1.7374782 -347.63774 0 2087400 -347.63774 -347.63774 2.2909699 2.3628574 2.4039963 2.106056 -347.63774 0 2087500 -347.63774 -347.63774 -1.2035866 -2.2499184 0.45551356 -1.816355 -347.63774 0 2087600 -347.63774 -347.63774 0.11711839 0.22471441 0.093584948 0.033055805 -347.63774 0 2087700 -347.63774 -347.63774 0.050215165 0.050384125 -0.014413347 0.11467472 -347.63774 0 2087766 -347.63774 -347.63774 0.00016108088 0.013728523 0.013541901 -0.026787181 -347.63774 0 Loop time of 22.6058 on 1 procs for 663 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.62646056 -347.637741638 -347.637741638 Force two-norm initial, final = 1.84931 4.35108e-05 Force max component initial, final = 1.7437 3.27951e-05 Final line search alpha, max atom move = 1 3.27951e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.216 | 20.216 | 20.216 | 0.0 | 89.43 Neigh | 0.97792 | 0.97792 | 0.97792 | 0.0 | 4.33 Comm | 0.48614 | 0.48614 | 0.48614 | 0.0 | 2.15 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0014808 | 0.0014808 | 0.0014808 | 0.0 | 0.01 Other | | 0.9239 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 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 = 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 : 2087766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087766 -347.43708 -347.43708 339.69401 -271.6559 -162.16432 1452.9023 -347.43708 0 2087800 -347.44755 -347.44755 41.106664 130.35043 -93.941673 86.911233 -347.44755 0 2087900 -347.44839 -347.44839 -17.135899 -42.555632 -18.623584 9.7715185 -347.44839 0 2088000 -347.44844 -347.44844 -0.6595158 -1.5952279 -1.1202654 0.73694592 -347.44844 0 2088100 -347.44844 -347.44844 2.2745499 3.9009648 4.6635595 -1.7408748 -347.44844 0 2088200 -347.44844 -347.44844 -0.31087835 -0.69518826 0.18832138 -0.42576817 -347.44844 0 2088300 -347.44844 -347.44844 0.0047854996 0.062491557 0.02101039 -0.069145449 -347.44844 0 2088325 -347.44844 -347.44844 -0.053951361 -0.0694324 -0.023654761 -0.068766923 -347.44844 0 Loop time of 19.528 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.437078639 -347.448438408 -347.448438408 Force two-norm initial, final = 1.89016 0.000133845 Force max component initial, final = 1.7798 8.51061e-05 Final line search alpha, max atom move = 1 8.51061e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 87.63 Neigh | 1.2186 | 1.2186 | 1.2186 | 0.0 | 6.24 Comm | 0.33065 | 0.33065 | 0.33065 | 0.0 | 1.69 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021673 | 0.021673 | 0.021673 | 0.0 | 0.11 Other | | 0.8448 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 138 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 : 2088325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088325 -347.2572 -347.2572 326.56337 -307.98926 -122.78796 1410.4673 -347.2572 0 2088400 -347.26749 -347.26749 -6.2266076 3.8138992 5.1636279 -27.65735 -347.26749 0 2088500 -347.26766 -347.26766 -2.5794928 1.0575083 -3.2727909 -5.5231959 -347.26766 0 2088600 -347.26766 -347.26766 1.3517538 -0.25061298 3.1167527 1.1891216 -347.26766 0 2088700 -347.26766 -347.26766 0.021143171 0.099752594 -0.010257581 -0.0260655 -347.26766 0 2088800 -347.26766 -347.26766 0.072406129 0.056503005 0.073958591 0.08675679 -347.26766 0 2088900 -347.26766 -347.26766 -0.063101584 -0.05041739 -0.034917555 -0.10396981 -347.26766 0 2089000 -347.26766 -347.26766 0.0013539429 0.0015053715 0.001498152 0.0010583052 -347.26766 0 2089070 -347.26766 -347.26766 -0.0001282052 -0.0001630321 -9.3228335e-05 -0.00012835516 -347.26766 0 Loop time of 25.243 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.25719866 -347.26765947 -347.26765947 Force two-norm initial, final = 1.84064 3.1121e-07 Force max component initial, final = 1.7285 1.99912e-07 Final line search alpha, max atom move = 1 1.99912e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.612 | 22.612 | 22.612 | 0.0 | 89.58 Neigh | 0.94789 | 0.94789 | 0.94789 | 0.0 | 3.76 Comm | 0.61631 | 0.61631 | 0.61631 | 0.0 | 2.44 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016575 | 0.0016575 | 0.0016575 | 0.0 | 0.01 Other | | 1.065 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 115 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 : 2089070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089070 -347.09251 -347.09251 302.6584 -317.31424 -91.316155 1316.6056 -347.09251 0 2089100 -347.10073 -347.10073 -15.554672 121.0184 -123.89567 -43.786745 -347.10073 0 2089200 -347.10143 -347.10143 -18.992282 -37.132613 -14.49938 -5.3448511 -347.10143 0 2089300 -347.10144 -347.10144 1.3386166 9.490658 -0.99241776 -4.4823904 -347.10144 0 2089400 -347.10144 -347.10144 2.5935893 4.1892772 -0.092428344 3.6839192 -347.10144 0 2089500 -347.10144 -347.10144 0.12343787 0.24204248 0.11417313 0.014098004 -347.10144 0 2089600 -347.10144 -347.10144 -0.35849787 -0.1964647 -0.46818375 -0.41084515 -347.10144 0 2089700 -347.10144 -347.10144 -0.14202683 -0.039038817 -0.23183409 -0.15520758 -347.10144 0 2089800 -347.10144 -347.10144 0.033828511 0.015672526 0.0073570458 0.07845596 -347.10144 0 2089836 -347.10144 -347.10144 -0.009062221 -0.0063555757 0.00074919561 -0.021580283 -347.10144 0 Loop time of 26.4696 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.092514417 -347.101444025 -347.101444025 Force two-norm initial, final = 1.72318 4.34546e-05 Force max component initial, final = 1.6141 2.64532e-05 Final line search alpha, max atom move = 1 2.64532e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.145 | 23.145 | 23.145 | 0.0 | 87.44 Neigh | 1.6972 | 1.6972 | 1.6972 | 0.0 | 6.41 Comm | 0.62378 | 0.62378 | 0.62378 | 0.0 | 2.36 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0016932 | 0.0016932 | 0.0016932 | 0.0 | 0.01 Other | | 1.002 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 165 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 : 2089836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089836 -346.94695 -346.94695 269.9701 -304.33532 -66.436802 1180.6824 -346.94695 0 2089900 -346.95391 -346.95391 -6.3563413 -69.284344 55.652558 -5.437238 -346.95391 0 2090000 -346.95402 -346.95402 2.4180528 1.5513442 2.820481 2.8823332 -346.95402 0 2090100 -346.95403 -346.95403 0.60045926 2.8832535 -3.2811718 2.1992961 -346.95403 0 2090200 -346.95403 -346.95403 -0.80203595 0.083931486 -1.4452639 -1.0447755 -346.95403 0 2090300 -346.95403 -346.95403 0.16665501 0.17806232 0.085153377 0.23674933 -346.95403 0 2090400 -346.95403 -346.95403 0.0099216035 0.016779777 -0.041448149 0.054433183 -346.95403 0 2090500 -346.95403 -346.95403 -0.036553088 -0.036701681 -0.0028120472 -0.070145537 -346.95403 0 2090600 -346.95403 -346.95403 0.025425402 0.013434287 0.028906474 0.033935445 -346.95403 0 2090700 -346.95403 -346.95403 -0.0067287348 -0.01119534 -0.0027354213 -0.0062554432 -346.95403 0 2090800 -346.95403 -346.95403 0.0051577605 0.0046153714 0.0067481874 0.0041097225 -346.95403 0 2090900 -346.95403 -346.95403 -3.9186067e-05 5.9724443e-05 -0.0003423338 0.00016505115 -346.95403 0 2091000 -346.95403 -346.95403 1.1864354e-07 1.1800984e-07 1.0450099e-07 1.3341979e-07 -346.95403 0 2091077 -346.95403 -346.95403 -1.058912e-09 -4.5230729e-09 4.3982173e-10 9.0651505e-10 -346.95403 0 Loop time of 40.8211 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.946945352 -346.95402828 -346.95402828 Force two-norm initial, final = 1.54936 1.19878e-11 Force max component initial, final = 1.44801 5.54999e-12 Final line search alpha, max atom move = 1 5.54999e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.422 | 37.422 | 37.422 | 0.0 | 91.67 Neigh | 0.72434 | 0.72434 | 0.72434 | 0.0 | 1.77 Comm | 0.78523 | 0.78523 | 0.78523 | 0.0 | 1.92 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.0027845 | 0.0027845 | 0.0027845 | 0.0 | 0.01 Other | | 1.886 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 2091077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091077 -346.82306 -346.82306 231.94116 -273.54746 -47.292663 1016.6636 -346.82306 0 2091100 -346.82784 -346.82784 12.797078 -1.5774071 14.587728 25.380914 -346.82784 0 2091200 -346.82826 -346.82826 -3.6521552 -9.5630641 -5.9452743 4.5518728 -346.82826 0 2091300 -346.82826 -346.82826 2.4340092 2.8822529 4.1490068 0.27076774 -346.82826 0 2091400 -346.82826 -346.82826 1.9805005 1.3006649 1.4677622 3.1730744 -346.82826 0 2091500 -346.82826 -346.82826 -0.035093043 0.27779906 -0.068165981 -0.31491221 -346.82826 0 2091600 -346.82826 -346.82826 0.14153515 -0.027373689 0.17464256 0.27733658 -346.82826 0 2091700 -346.82826 -346.82826 -0.15314874 -0.18351037 -0.32044044 0.044504585 -346.82826 0 2091800 -346.82826 -346.82826 -0.0060575823 -0.012345882 -0.0062854249 0.0004585598 -346.82826 0 2091804 -346.82826 -346.82826 -0.0054820003 -0.0042558112 -0.0071079128 -0.0050822768 -346.82826 0 Loop time of 24.478 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.82306035 -346.828260042 -346.828260042 Force two-norm initial, final = 1.33662 1.97651e-05 Force max component initial, final = 1.24728 8.72233e-06 Final line search alpha, max atom move = 1 8.72233e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.365 | 22.365 | 22.365 | 0.0 | 91.37 Neigh | 0.80406 | 0.80406 | 0.80406 | 0.0 | 3.28 Comm | 0.39658 | 0.39658 | 0.39658 | 0.0 | 1.62 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.09 Other | | 0.8901 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 2091804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091804 -346.72246 -346.72246 189.92031 -229.28153 -33.146074 832.18853 -346.72246 0 2091900 -346.72592 -346.72592 3.9751029 4.4868876 -0.68125075 8.1196717 -346.72592 0 2092000 -346.72593 -346.72593 1.2435835 -0.95597551 4.1633755 0.52335044 -346.72593 0 2092100 -346.72593 -346.72593 0.89981285 -0.62463526 2.3143526 1.0097212 -346.72593 0 2092200 -346.72593 -346.72593 -0.012100553 0.094194687 -0.11157765 -0.018918701 -346.72593 0 2092300 -346.72593 -346.72593 0.0077100093 0.069574336 0.046227766 -0.092672073 -346.72593 0 2092400 -346.72593 -346.72593 0.058605261 0.092386794 0.075851666 0.007577323 -346.72593 0 2092479 -346.72593 -346.72593 0.016310817 -0.0047954298 -0.027640239 0.08136812 -346.72593 0 Loop time of 22.7171 on 1 procs for 675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.722457856 -346.725927365 -346.725927365 Force two-norm initial, final = 1.09526 0.000118563 Force max component initial, final = 1.02127 9.98508e-05 Final line search alpha, max atom move = 1 9.98508e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 90.68 Neigh | 0.72432 | 0.72432 | 0.72432 | 0.0 | 3.19 Comm | 0.45754 | 0.45754 | 0.45754 | 0.0 | 2.01 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.9342 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2092479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092479 -346.6461 -346.6461 143.3747 -181.05683 -22.792514 633.97346 -346.6461 0 2092500 -346.64787 -346.64787 -49.200823 -9.6161548 -89.705651 -48.280662 -346.64787 0 2092600 -346.64812 -346.64812 0.84377161 6.6275481 -3.5110034 -0.58522996 -346.64812 0 2092700 -346.64812 -346.64812 -0.14252315 0.46286526 -1.4925157 0.60208096 -346.64812 0 2092800 -346.64812 -346.64812 1.9826657 2.229264 1.0737238 2.6450093 -346.64812 0 2092900 -346.64812 -346.64812 -0.015863202 0.035669057 -0.098906276 0.015647614 -346.64812 0 2093000 -346.64812 -346.64812 -0.00056945817 0.00051924269 0.0045318052 -0.0067594224 -346.64812 0 2093100 -346.64812 -346.64812 0.00028266148 -0.00026560629 -0.00042526727 0.001538858 -346.64812 0 2093200 -346.64812 -346.64812 -3.9213012e-06 -0.00032298901 -0.00034634027 0.00065756537 -346.64812 0 2093300 -346.64812 -346.64812 -7.1634856e-07 -1.1669364e-06 -1.1182131e-07 -8.70288e-07 -346.64812 0 2093385 -346.64812 -346.64812 1.2237414e-09 1.2317454e-09 2.5344199e-09 -9.4941019e-11 -346.64812 0 Loop time of 29.9511 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.646103112 -346.648121433 -346.648121433 Force two-norm initial, final = 0.836298 1.14122e-11 Force max component initial, final = 0.778217 3.54825e-12 Final line search alpha, max atom move = 1 3.54825e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.465 | 27.465 | 27.465 | 0.0 | 91.70 Neigh | 0.68329 | 0.68329 | 0.68329 | 0.0 | 2.28 Comm | 0.38995 | 0.38995 | 0.38995 | 0.0 | 1.30 Output | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.07 Modify | 0.0020604 | 0.0020604 | 0.0020604 | 0.0 | 0.01 Other | | 1.39 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51829 ave 51829 max 51829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51829 Ave neighs/atom = 446.802 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 : 2093385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093385 -346.59452 -346.59452 96.256929 -125.41662 -14.607197 428.7946 -346.59452 0 2093400 -346.59531 -346.59531 -16.545359 -94.318551 29.810587 14.871887 -346.59531 0 2093500 -346.59545 -346.59545 2.3166152 3.4408859 3.6495114 -0.14055182 -346.59545 0 2093600 -346.59545 -346.59545 0.011048983 0.74697609 -0.84203135 0.12820221 -346.59545 0 2093700 -346.59545 -346.59545 -0.13608326 1.4980464 -1.5608873 -0.34540891 -346.59545 0 2093800 -346.59545 -346.59545 0.028997941 0.045452553 0.070409213 -0.028867942 -346.59545 0 2093900 -346.59545 -346.59545 0.021030783 0.059965002 0.034519088 -0.03139174 -346.59545 0 2094000 -346.59545 -346.59545 0.0072121215 0.0011821855 0.0017544164 0.018699762 -346.59545 0 2094100 -346.59545 -346.59545 -8.1753635e-05 -0.00016661756 6.0858755e-06 -8.4729225e-05 -346.59545 0 2094200 -346.59545 -346.59545 -2.2021282e-07 -1.6932308e-06 1.2487043e-06 -2.1611202e-07 -346.59545 0 2094272 -346.59545 -346.59545 -5.2837222e-09 3.3181032e-08 -3.8629145e-08 -1.0403054e-08 -346.59545 0 Loop time of 29.0062 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.594515321 -346.595449168 -346.595449168 Force two-norm initial, final = 0.566699 6.54457e-11 Force max component initial, final = 0.526458 4.74324e-11 Final line search alpha, max atom move = 1 4.74324e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 92.38 Neigh | 0.40328 | 0.40328 | 0.40328 | 0.0 | 1.39 Comm | 0.42957 | 0.42957 | 0.42957 | 0.0 | 1.48 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.08 Other | | 1.356 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2094272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094272 -346.56797 -346.56797 50.191875 -64.452302 -6.4408022 221.46873 -346.56797 0 2094300 -346.56822 -346.56822 -8.1363679 -8.4842339 -12.656716 -3.2681544 -346.56822 0 2094400 -346.56823 -346.56823 -1.8267809 -5.369797 0.5723638 -0.68290938 -346.56823 0 2094500 -346.56823 -346.56823 0.27993824 -0.092093861 0.50967206 0.42223651 -346.56823 0 2094600 -346.56823 -346.56823 0.093687574 -0.061431163 -0.40793495 0.75042884 -346.56823 0 2094700 -346.56823 -346.56823 -0.023686604 -0.013508248 -0.080156533 0.02260497 -346.56823 0 2094800 -346.56823 -346.56823 -0.00066629447 -0.0018859216 0.00057780148 -0.00069076329 -346.56823 0 2094900 -346.56823 -346.56823 1.3950402e-05 0.00024416411 -0.00069455432 0.00049224141 -346.56823 0 2095000 -346.56823 -346.56823 0.00020776891 -8.2855111e-05 0.00029651307 0.00040964878 -346.56823 0 2095100 -346.56823 -346.56823 8.0794262e-05 -0.00019727293 0.00020989788 0.00022975783 -346.56823 0 2095200 -346.56823 -346.56823 0.00011382505 0.00014488798 -0.00013854741 0.00033513459 -346.56823 0 2095248 -346.56823 -346.56823 0.00039597323 0.000593599 0.00041643069 0.00017789 -346.56823 0 Loop time of 31.9369 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.567970617 -346.568233231 -346.568233231 Force two-norm initial, final = 0.292953 1.11827e-06 Force max component initial, final = 0.271948 7.28968e-07 Final line search alpha, max atom move = 1 7.28968e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.611 | 29.611 | 29.611 | 0.0 | 92.72 Neigh | 0.47491 | 0.47491 | 0.47491 | 0.0 | 1.49 Comm | 0.39743 | 0.39743 | 0.39743 | 0.0 | 1.24 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.04301 | 0.04301 | 0.04301 | 0.0 | 0.13 Other | | 1.41 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 53 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2095248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095248 -346.56658 -346.56658 2.7378941 -4.8859851 -0.14382113 13.243489 -346.56658 0 2095300 -346.5666 -346.5666 2.641744 2.8815221 1.1819116 3.8617982 -346.5666 0 2095400 -346.5666 -346.5666 1.7163509 2.0516812 -0.029201438 3.1265731 -346.5666 0 2095500 -346.5666 -346.5666 -0.62392368 -0.79536253 0.046365524 -1.122774 -346.5666 0 2095600 -346.5666 -346.5666 0.22953923 0.45102325 0.21787182 0.019722634 -346.5666 0 2095700 -346.5666 -346.5666 0.057909142 -0.000209612 0.071744366 0.10219267 -346.5666 0 2095800 -346.5666 -346.5666 -0.0038901209 -0.0028260445 -0.013790541 0.0049462227 -346.5666 0 2095900 -346.5666 -346.5666 -5.1069217e-05 -6.2446395e-05 4.325864e-06 -9.508712e-05 -346.5666 0 2096000 -346.5666 -346.5666 -1.0512084e-07 4.5898976e-06 8.113792e-07 -5.7166393e-06 -346.5666 0 2096072 -346.5666 -346.5666 -5.5578781e-09 -1.3028507e-08 -1.6550655e-09 -1.9900614e-09 -346.5666 0 Loop time of 26.7393 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.566584132 -346.566602794 -346.566602794 Force two-norm initial, final = 0.0261303 2.28853e-11 Force max component initial, final = 0.0162632 1.59993e-11 Final line search alpha, max atom move = 1 1.59993e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.894 | 24.894 | 24.894 | 0.0 | 93.10 Neigh | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.41 Comm | 0.48199 | 0.48199 | 0.48199 | 0.0 | 1.80 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.252 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 : 2096072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096072 -346.59035 -346.59035 -43.543294 55.468705 6.2427848 -192.34137 -346.59035 0 2096100 -346.59054 -346.59054 3.215044 -0.12602395 3.1612367 6.6099194 -346.59054 0 2096200 -346.59055 -346.59055 -1.3085919 -0.39021219 -0.10941411 -3.4261494 -346.59055 0 2096300 -346.59055 -346.59055 0.9280825 1.6999848 1.7120758 -0.62781309 -346.59055 0 2096400 -346.59055 -346.59055 0.016310167 -0.10874716 -0.74417276 0.90185042 -346.59055 0 2096500 -346.59055 -346.59055 0.17637643 0.22374572 0.1553995 0.14998408 -346.59055 0 2096600 -346.59055 -346.59055 0.044821628 -0.1626656 0.092626124 0.20450436 -346.59055 0 2096652 -346.59055 -346.59055 0.0084814469 0.0074270967 0.0086684205 0.0093488234 -346.59055 0 Loop time of 19.3412 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.590349756 -346.59055453 -346.59055453 Force two-norm initial, final = 0.254364 2.42369e-05 Force max component initial, final = 0.236199 1.14807e-05 Final line search alpha, max atom move = 1 1.14807e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.617 | 17.617 | 17.617 | 0.0 | 91.09 Neigh | 0.59667 | 0.59667 | 0.59667 | 0.0 | 3.08 Comm | 0.32434 | 0.32434 | 0.32434 | 0.0 | 1.68 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.01 Other | | 0.8014 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2096652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096652 -346.63915 -346.63915 -87.917983 113.67819 13.2475 -390.67964 -346.63915 0 2096700 -346.63993 -346.63993 -10.118474 -25.800993 5.4396927 -9.9941206 -346.63993 0 2096800 -346.63996 -346.63996 0.20880157 0.5202425 -0.66490015 0.77106236 -346.63996 0 2096900 -346.63996 -346.63996 -1.182165 -1.4789971 -0.45044412 -1.6170538 -346.63996 0 2097000 -346.63996 -346.63996 0.9861214 1.354633 0.76735931 0.8363719 -346.63996 0 2097100 -346.63996 -346.63996 0.25669912 0.28989959 0.085231031 0.39496674 -346.63996 0 2097200 -346.63996 -346.63996 -0.0072594743 -0.0025682608 -0.0076505667 -0.011559596 -346.63996 0 2097247 -346.63996 -346.63996 -0.0050152588 0.0060058704 0.01402396 -0.035075607 -346.63996 0 Loop time of 19.7505 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 = -346.639151976 -346.639958928 -346.639958928 Force two-norm initial, final = 0.516118 4.74374e-05 Force max component initial, final = 0.479733 4.30718e-05 Final line search alpha, max atom move = 1 4.30718e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 91.14 Neigh | 0.5432 | 0.5432 | 0.5432 | 0.0 | 2.75 Comm | 0.38605 | 0.38605 | 0.38605 | 0.0 | 1.95 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.8182 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2097247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097247 -346.71272 -346.71272 -131.95063 166.03936 20.310662 -582.2019 -346.71272 0 2097300 -346.71446 -346.71446 -7.1954378 -11.245808 -34.719714 24.379208 -346.71446 0 2097400 -346.71451 -346.71451 -0.29588206 10.566403 1.4275556 -12.881605 -346.71451 0 2097500 -346.71451 -346.71451 -0.2849095 0.17777983 -0.81184643 -0.22066189 -346.71451 0 2097600 -346.71451 -346.71451 0.077471241 0.10185742 0.58667307 -0.45611677 -346.71451 0 2097700 -346.71451 -346.71451 0.027325817 0.022905942 0.0083276295 0.050743881 -346.71451 0 2097800 -346.71451 -346.71451 -0.040333106 -0.091231062 -0.018005469 -0.011762786 -346.71451 0 2097900 -346.71451 -346.71451 -0.0020572616 0.013220791 -0.051247915 0.031855339 -346.71451 0 2098000 -346.71451 -346.71451 0.0025617549 0.0025007822 0.0041180849 0.0010663977 -346.71451 0 2098054 -346.71451 -346.71451 0.0073376284 -0.0038314349 0.0050382408 0.020806079 -346.71451 0 Loop time of 26.9149 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.712715807 -346.714514063 -346.714514063 Force two-norm initial, final = 0.767821 2.69974e-05 Force max component initial, final = 0.714821 2.55463e-05 Final line search alpha, max atom move = 1 2.55463e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.829 | 24.829 | 24.829 | 0.0 | 92.25 Neigh | 0.72921 | 0.72921 | 0.72921 | 0.0 | 2.71 Comm | 0.3094 | 0.3094 | 0.3094 | 0.0 | 1.15 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0018229 | 0.0018229 | 0.0018229 | 0.0 | 0.01 Other | | 1.045 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 2098054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098054 -346.81058 -346.81058 -173.65473 210.65171 30.197523 -761.81342 -346.81058 0 2098100 -346.81357 -346.81357 -23.639803 1.5412272 -30.703055 -41.75758 -346.81357 0 2098200 -346.8137 -346.8137 4.3010959 -19.408321 12.42191 19.889699 -346.8137 0 2098300 -346.8137 -346.8137 -2.5587986 -3.3693251 -0.80987379 -3.4971968 -346.8137 0 2098400 -346.81371 -346.81371 -1.3717116 -1.297431 -1.5198185 -1.2978853 -346.81371 0 2098500 -346.81371 -346.81371 -0.037237867 0.29764197 -0.18831745 -0.22103812 -346.81371 0 2098600 -346.81371 -346.81371 0.020217675 -0.012547212 0.0382159 0.034984337 -346.81371 0 2098636 -346.81371 -346.81371 -0.005964224 0.0087639223 0.0247382 -0.051394794 -346.81371 0 Loop time of 20.4407 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.810575443 -346.81370571 -346.81370571 Force two-norm initial, final = 1.00277 7.6778e-05 Force max component initial, final = 0.93517 6.30931e-05 Final line search alpha, max atom move = 1 6.30931e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.624 | 17.624 | 17.624 | 0.0 | 86.22 Neigh | 1.6368 | 1.6368 | 1.6368 | 0.0 | 8.01 Comm | 0.35957 | 0.35957 | 0.35957 | 0.0 | 1.76 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.11 Other | | 0.7981 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 166 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 : 2098636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098636 -346.93181 -346.93181 -212.08148 248.99977 42.027924 -927.27213 -346.93181 0 2098700 -346.93647 -346.93647 20.149529 26.389628 19.16421 14.89475 -346.93647 0 2098800 -346.93652 -346.93652 0.36211172 -0.24758348 2.324836 -0.99091733 -346.93652 0 2098900 -346.93653 -346.93653 1.0188268 1.9743218 -0.36635565 1.4485141 -346.93653 0 2099000 -346.93653 -346.93653 0.065935414 0.10778145 0.011645786 0.078379006 -346.93653 0 2099100 -346.93653 -346.93653 -0.009887687 0.020369786 0.0073922817 -0.057425129 -346.93653 0 2099200 -346.93653 -346.93653 -0.00071624372 -0.00061370916 -0.0012698649 -0.00026515707 -346.93653 0 2099278 -346.93653 -346.93653 -3.8496365e-05 -0.00018851091 -6.8051495e-06 7.9826962e-05 -346.93653 0 Loop time of 22.2581 on 1 procs for 642 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 = -346.931806612 -346.936527078 -346.936527078 Force two-norm initial, final = 1.2186 5.02531e-07 Force max component initial, final = 1.138 2.31251e-07 Final line search alpha, max atom move = 1 2.31251e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.147 | 20.147 | 20.147 | 0.0 | 90.51 Neigh | 0.75621 | 0.75621 | 0.75621 | 0.0 | 3.40 Comm | 0.48817 | 0.48817 | 0.48817 | 0.0 | 2.19 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0028594 | 0.0028594 | 0.0028594 | 0.0 | 0.01 Other | | 0.8638 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2099278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099278 -347.07481 -347.07481 -246.4989 275.26581 57.904744 -1072.6672 -347.07481 0 2099300 -347.08048 -347.08048 -9.2458103 101.66275 -39.260857 -90.139325 -347.08048 0 2099400 -347.08124 -347.08124 -1.7446355 -1.8669796 -2.1823353 -1.1845916 -347.08124 0 2099500 -347.08126 -347.08126 -1.1226641 0.32009367 0.74930033 -4.4373864 -347.08126 0 2099600 -347.08126 -347.08126 -1.1207048 -1.8730679 0.46784662 -1.9568931 -347.08126 0 2099700 -347.08126 -347.08126 -0.9123014 -0.45440573 -0.64230182 -1.6401966 -347.08126 0 2099800 -347.08126 -347.08126 -0.36500124 -0.082261363 -0.18195981 -0.83078254 -347.08126 0 2099900 -347.08126 -347.08126 -0.14620401 -0.16590596 -0.42622377 0.15351771 -347.08126 0 2100000 -347.08126 -347.08126 0.14285854 0.3396838 0.15251622 -0.063624413 -347.08126 0 2100100 -347.08126 -347.08126 0.0022171329 0.004127952 0.0082138789 -0.0056904323 -347.08126 0 2100194 -347.08126 -347.08126 7.4167421e-08 -1.5987177e-06 -4.2571095e-06 6.0783294e-06 -347.08126 0 Loop time of 32.379 on 1 procs for 916 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 = -347.074813457 -347.081263373 -347.081263373 Force two-norm initial, final = 1.40658 1.1434e-08 Force max component initial, final = 1.31604 7.45812e-09 Final line search alpha, max atom move = 1 7.45812e-09 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.959 | 28.959 | 28.959 | 0.0 | 89.44 Neigh | 1.2076 | 1.2076 | 1.2076 | 0.0 | 3.73 Comm | 0.52544 | 0.52544 | 0.52544 | 0.0 | 1.62 Output | 0.020812 | 0.020812 | 0.020812 | 0.0 | 0.06 Modify | 0.018587 | 0.018587 | 0.018587 | 0.0 | 0.06 Other | | 1.648 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2100194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100194 -347.23709 -347.23709 -274.79667 286.67256 79.383046 -1190.4456 -347.23709 0 2100200 -347.24253 -347.24253 -75.968065 9.4366071 -210.50221 -26.838591 -347.24253 0 2100300 -347.2452 -347.2452 15.161373 7.6885158 33.696007 4.0995964 -347.2452 0 2100400 -347.24523 -347.24523 0.44008176 -0.29604872 0.84459977 0.77169425 -347.24523 0 2100500 -347.24523 -347.24523 1.2722035 2.0922214 1.3510441 0.37334504 -347.24523 0 2100600 -347.24523 -347.24523 0.05995848 0.010247383 0.049812147 0.11981591 -347.24523 0 2100700 -347.24523 -347.24523 0.014880896 -0.01472012 0.044526807 0.014836001 -347.24523 0 2100782 -347.24523 -347.24523 -0.00021592517 -0.0001470938 -0.00027851028 -0.00022217141 -347.24523 0 Loop time of 21.6494 on 1 procs for 588 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 = -347.237086021 -347.245231118 -347.245231118 Force two-norm initial, final = 1.55712 4.75005e-07 Force max component initial, final = 1.46005 3.41481e-07 Final line search alpha, max atom move = 1 3.41481e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 88.83 Neigh | 1.2672 | 1.2672 | 1.2672 | 0.0 | 5.85 Comm | 0.34481 | 0.34481 | 0.34481 | 0.0 | 1.59 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0025284 | 0.0025284 | 0.0025284 | 0.0 | 0.01 Other | | 0.8025 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 125 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 : 2100782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100782 -347.4148 -347.4148 -295.58278 279.32484 107.20892 -1273.2821 -347.4148 0 2100800 -347.42309 -347.42309 29.841008 51.472727 41.435385 -3.3850896 -347.42309 0 2100900 -347.42432 -347.42432 -4.1610779 -6.2939387 7.9419022 -14.131197 -347.42432 0 2101000 -347.42437 -347.42437 -0.40680536 3.2242758 1.3938735 -5.8385653 -347.42437 0 2101100 -347.42437 -347.42437 1.3920762 3.5537276 4.295017 -3.672516 -347.42437 0 2101200 -347.42437 -347.42437 -0.21069105 -0.78695286 0.31222673 -0.15734703 -347.42437 0 2101300 -347.42437 -347.42437 0.029146452 0.0097531962 0.0041273347 0.073558825 -347.42437 0 2101400 -347.42437 -347.42437 0.037126257 0.032947706 0.010556237 0.067874827 -347.42437 0 2101500 -347.42437 -347.42437 -0.024859305 -0.0022241332 -0.074290343 0.0019365603 -347.42437 0 2101600 -347.42437 -347.42437 0.013338136 0.0020270612 0.015900782 0.022086564 -347.42437 0 2101645 -347.42437 -347.42437 0.016273896 0.01529812 0.0074470531 0.026076516 -347.42437 0 Loop time of 31.0895 on 1 procs for 863 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 = -347.414796634 -347.424368408 -347.424368408 Force two-norm initial, final = 1.66075 4.08913e-05 Force max component initial, final = 1.56106 3.1975e-05 Final line search alpha, max atom move = 1 3.1975e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.906 | 27.906 | 27.906 | 0.0 | 89.76 Neigh | 1.433 | 1.433 | 1.433 | 0.0 | 4.61 Comm | 0.30753 | 0.30753 | 0.30753 | 0.0 | 0.99 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.01 Other | | 1.441 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51975 ave 51975 max 51975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51975 Ave neighs/atom = 448.06 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 : 2101645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101645 -347.60241 -347.60241 -306.29216 249.97103 141.49005 -1310.3376 -347.60241 0 2101700 -347.61221 -347.61221 27.926383 138.86646 45.928399 -101.01571 -347.61221 0 2101800 -347.61285 -347.61285 3.4724535 4.1883198 -3.741174 9.9702148 -347.61285 0 2101900 -347.61287 -347.61287 0.65251168 -2.9739677 -0.58115603 5.5126587 -347.61287 0 2102000 -347.61287 -347.61287 -0.58776907 -0.21927365 -0.56569584 -0.97833773 -347.61287 0 2102100 -347.61287 -347.61287 0.045286798 0.036271193 0.049021842 0.050567358 -347.61287 0 2102200 -347.61287 -347.61287 -0.0014131645 0.001536238 -0.0018774941 -0.0038982374 -347.61287 0 2102235 -347.61287 -347.61287 0.024439905 0.032754565 0.025760958 0.014804193 -347.61287 0 Loop time of 21.5458 on 1 procs for 590 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 = -347.602406863 -347.612868245 -347.612868245 Force two-norm initial, final = 1.70453 5.49751e-05 Force max component initial, final = 1.60587 4.01176e-05 Final line search alpha, max atom move = 1 4.01176e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.959 | 18.959 | 18.959 | 0.0 | 88.00 Neigh | 1.2243 | 1.2243 | 1.2243 | 0.0 | 5.68 Comm | 0.27921 | 0.27921 | 0.27921 | 0.0 | 1.30 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.10 Other | | 1.06 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 119 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 : 2102235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102235 -347.79241 -347.79241 -305.26668 195.39434 183.65411 -1294.8485 -347.79241 0 2102300 -347.80233 -347.80233 24.01428 34.7393 -36.01871 73.322251 -347.80233 0 2102400 -347.8029 -347.8029 -3.0049093 -13.600751 1.1508114 3.4352119 -347.8029 0 2102500 -347.80291 -347.80291 -1.5811207 -3.0475783 3.2727855 -4.9685693 -347.80291 0 2102600 -347.80291 -347.80291 0.10406153 -1.312794 -0.68957008 2.3145487 -347.80291 0 2102700 -347.80291 -347.80291 -0.71213985 -2.0769222 1.3208328 -1.3803301 -347.80291 0 2102800 -347.80291 -347.80291 -0.069766012 0.17637625 -0.47818943 0.092515149 -347.80291 0 2102900 -347.80291 -347.80291 -0.0088070518 -0.055857161 0.14728576 -0.11784975 -347.80291 0 2103000 -347.80291 -347.80291 5.668295e-05 0.0041718947 0.0059850984 -0.0099869442 -347.80291 0 2103100 -347.80291 -347.80291 -3.2104482e-07 6.2709899e-07 -9.8096518e-07 -6.0926827e-07 -347.80291 0 2103124 -347.80291 -347.80291 1.9229173e-09 -1.0867049e-08 -9.3163654e-09 2.5952166e-08 -347.80291 0 Loop time of 32.5787 on 1 procs for 889 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 = -347.792406543 -347.802913913 -347.802913913 Force two-norm initial, final = 1.68139 7.03032e-11 Force max component initial, final = 1.58626 3.17994e-11 Final line search alpha, max atom move = 1 3.17994e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.921 | 28.921 | 28.921 | 0.0 | 88.77 Neigh | 1.7227 | 1.7227 | 1.7227 | 0.0 | 5.29 Comm | 0.66402 | 0.66402 | 0.66402 | 0.0 | 2.04 Output | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.00 Modify | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 0.01 Other | | 1.268 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 203 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 : 2103124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103124 -347.9752 -347.9752 -291.13657 113.31038 233.10189 -1219.822 -347.9752 0 2103200 -347.98435 -347.98435 44.480359 29.440859 104.55643 -0.55621053 -347.98435 0 2103300 -347.98476 -347.98476 -2.9633141 -1.0128733 -1.887525 -5.9895439 -347.98476 0 2103400 -347.98477 -347.98477 0.6814413 4.5984551 -2.3756591 -0.17847214 -347.98477 0 2103500 -347.98477 -347.98477 0.15920388 0.14159014 0.2415392 0.094482303 -347.98477 0 2103600 -347.98477 -347.98477 -0.017740493 -0.61877045 0.062239909 0.50330906 -347.98477 0 2103700 -347.98477 -347.98477 -0.22813779 0.2678057 -0.416999 -0.53522006 -347.98477 0 2103800 -347.98477 -347.98477 0.084929484 0.25464478 -0.066507372 0.066651044 -347.98477 0 2103900 -347.98477 -347.98477 0.11078795 -0.073147171 0.18837342 0.21713759 -347.98477 0 2104000 -347.98477 -347.98477 -0.15034868 -0.077216782 -0.22113151 -0.15269774 -347.98477 0 2104100 -347.98477 -347.98477 0.036405966 -0.025529806 0.080122979 0.054624727 -347.98477 0 2104200 -347.98477 -347.98477 0.0030419907 0.0065543724 -0.0089080529 0.011479653 -347.98477 0 2104300 -347.98477 -347.98477 -0.0092102506 -0.011900162 -0.010949945 -0.0047806441 -347.98477 0 2104400 -347.98477 -347.98477 -0.0026919089 0.0028286169 0.00050765675 -0.011412 -347.98477 0 2104500 -347.98477 -347.98477 0.00010134475 -0.00016209921 4.9020838e-05 0.00041711261 -347.98477 0 2104600 -347.98477 -347.98477 2.5149166e-07 1.5780729e-07 1.5379178e-07 4.4287591e-07 -347.98477 0 2104700 -347.98477 -347.98477 5.3578969e-09 6.6570291e-09 1.2931562e-08 -3.5149001e-09 -347.98477 0 2104702 -347.98477 -347.98477 1.1424064e-08 9.8748624e-09 2.2702285e-09 2.2127101e-08 -347.98477 0 Loop time of 56.3501 on 1 procs for 1578 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 = -347.975204046 -347.984767631 -347.984767631 Force two-norm initial, final = 1.58623 3.11766e-11 Force max component initial, final = 1.49379 2.71028e-11 Final line search alpha, max atom move = 1 2.71028e-11 Iterations, force evaluations = 1578 3156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.309 | 51.309 | 51.309 | 0.0 | 91.05 Neigh | 1.7652 | 1.7652 | 1.7652 | 0.0 | 3.13 Comm | 0.89298 | 0.89298 | 0.89298 | 0.0 | 1.58 Output | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.00 Modify | 0.036973 | 0.036973 | 0.036973 | 0.0 | 0.07 Other | | 2.345 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 190 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 : 2104702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104702 -348.13983 -348.13983 -257.32424 9.1634988 290.37135 -1071.5076 -348.13983 0 2104800 -348.1474 -348.1474 -11.612951 -7.7135738 -37.696391 10.571113 -348.1474 0 2104900 -348.14745 -348.14745 -4.781729 -1.2938047 -3.7315924 -9.31979 -348.14745 0 2105000 -348.14745 -348.14745 -0.58367542 -0.93903385 0.61111089 -1.4231033 -348.14745 0 2105100 -348.14746 -348.14746 -0.12934671 -0.49202863 -0.019939647 0.12392815 -348.14746 0 2105200 -348.14746 -348.14746 0.068507162 0.13285216 0.016074363 0.05659496 -348.14746 0 2105300 -348.14746 -348.14746 0.0048810903 0.19467459 0.39862059 -0.57865191 -348.14746 0 2105400 -348.14746 -348.14746 0.1479429 0.12963182 0.27652719 0.037669696 -348.14746 0 2105500 -348.14746 -348.14746 -0.061109626 -0.077455228 -0.083939648 -0.021934003 -348.14746 0 2105600 -348.14746 -348.14746 -0.064974315 -0.097094574 -0.061980161 -0.03584821 -348.14746 0 2105700 -348.14746 -348.14746 -0.00036269034 -0.00075267922 0.00067293705 -0.0010083288 -348.14746 0 2105800 -348.14746 -348.14746 -1.2917426e-06 -2.1637416e-06 -1.7484737e-07 -1.5366387e-06 -348.14746 0 2105900 -348.14746 -348.14746 -6.5325185e-08 -2.2913257e-09 -7.8235578e-08 -1.1544865e-07 -348.14746 0 2106000 -348.14746 -348.14746 1.1171406e-09 -4.7457426e-09 1.7662208e-08 -9.5650432e-09 -348.14746 0 2106013 -348.14746 -348.14746 2.3108253e-09 1.7678289e-09 -2.4222637e-12 5.1670693e-09 -348.14746 0 Loop time of 46.323 on 1 procs for 1311 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 = -348.139826487 -348.147455723 -348.147455723 Force two-norm initial, final = 1.41202 7.26805e-12 Force max component initial, final = 1.31172 6.32688e-12 Final line search alpha, max atom move = 1 6.32688e-12 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.205 | 42.205 | 42.205 | 0.0 | 91.11 Neigh | 1.4797 | 1.4797 | 1.4797 | 0.0 | 3.19 Comm | 0.74582 | 0.74582 | 0.74582 | 0.0 | 1.61 Output | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.05 Modify | 0.025422 | 0.025422 | 0.025422 | 0.0 | 0.05 Other | | 1.846 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 157 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 : 2106013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106013 -348.27518 -348.27518 -207.53897 -111.22684 350.25366 -861.64373 -348.27518 0 2106100 -348.28024 -348.28024 -5.5294976 -4.5207679 1.6871028 -13.754828 -348.28024 0 2106200 -348.28029 -348.28029 -1.9148352 -2.9154316 0.034021365 -2.8630952 -348.28029 0 2106300 -348.28029 -348.28029 -1.9382251 -2.2550038 -1.5628449 -1.9968268 -348.28029 0 2106400 -348.28029 -348.28029 -0.13970896 -0.15193078 -0.1353925 -0.13180359 -348.28029 0 2106500 -348.28029 -348.28029 0.017885105 -0.023162113 -0.018582441 0.095399869 -348.28029 0 2106600 -348.28029 -348.28029 0.042570473 -0.0028795763 -0.0068526128 0.13744361 -348.28029 0 2106700 -348.28029 -348.28029 0.036718406 0.0032321468 -0.0043267461 0.11124982 -348.28029 0 2106800 -348.28029 -348.28029 -0.0024711427 -0.0070719073 -0.011103094 0.010761573 -348.28029 0 2106861 -348.28029 -348.28029 0.0060968521 0.0037038514 -0.0032485428 0.017835248 -348.28029 0 Loop time of 30.0188 on 1 procs for 848 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 = -348.275181592 -348.280294639 -348.280294639 Force two-norm initial, final = 1.18851 2.37823e-05 Force max component initial, final = 1.0545 2.18315e-05 Final line search alpha, max atom move = 1 2.18315e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.27 | 27.27 | 27.27 | 0.0 | 90.84 Neigh | 0.78351 | 0.78351 | 0.78351 | 0.0 | 2.61 Comm | 0.55507 | 0.55507 | 0.55507 | 0.0 | 1.85 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.07 Modify | 0.038633 | 0.038633 | 0.038633 | 0.0 | 0.13 Other | | 1.351 | | | 4.50 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: 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 = 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 : 2106861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106861 -348.3724 -348.3724 -148.15457 -238.21375 404.45169 -610.70164 -348.3724 0 2106900 -348.3749 -348.3749 -5.3109828 -14.161122 6.4922231 -8.264049 -348.3749 0 2107000 -348.37508 -348.37508 -0.6462206 0.067440071 -1.8941825 -0.11191941 -348.37508 0 2107100 -348.37509 -348.37509 -3.0358955 -4.2083598 -3.7766332 -1.1226936 -348.37509 0 2107200 -348.37509 -348.37509 0.62339236 0.5854259 -0.027444297 1.3121955 -348.37509 0 2107300 -348.37509 -348.37509 0.1383475 0.9498865 0.21547401 -0.75031802 -348.37509 0 2107400 -348.37509 -348.37509 -0.48030337 -0.42844504 -0.58403791 -0.42842716 -348.37509 0 2107500 -348.37509 -348.37509 0.0047758969 -0.057251294 -0.038304203 0.10988319 -348.37509 0 2107600 -348.37509 -348.37509 0.0019051608 -0.0017327798 0.0066063812 0.00084188104 -348.37509 0 2107700 -348.37509 -348.37509 0.014030425 0.029551092 -0.008170991 0.020711174 -348.37509 0 2107800 -348.37509 -348.37509 0.0044142136 0.0068065959 0.0045260447 0.0019100001 -348.37509 0 2107900 -348.37509 -348.37509 0.00066075607 -0.00030559684 0.0013254146 0.00096245046 -348.37509 0 2108000 -348.37509 -348.37509 1.6533293e-09 -1.2229721e-08 4.1471544e-08 -2.4281836e-08 -348.37509 0 2108076 -348.37509 -348.37509 -6.1165587e-09 2.3426884e-09 -1.7850157e-08 -2.8422076e-09 -348.37509 0 Loop time of 42.4808 on 1 procs for 1215 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 = -348.372404759 -348.375091669 -348.375091669 Force two-norm initial, final = 0.969076 2.97018e-11 Force max component initial, final = 0.747224 2.18311e-11 Final line search alpha, max atom move = 1 2.18311e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.935 | 38.935 | 38.935 | 0.0 | 91.65 Neigh | 1.024 | 1.024 | 1.024 | 0.0 | 2.41 Comm | 0.77174 | 0.77174 | 0.77174 | 0.0 | 1.82 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.00 Modify | 0.039998 | 0.039998 | 0.039998 | 0.0 | 0.09 Other | | 1.71 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 2108076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108076 -348.42722 -348.42722 -82.442397 -353.64776 447.65098 -341.33041 -348.42722 0 2108100 -348.42809 -348.42809 -5.45922 4.6634954 20.051181 -41.092336 -348.42809 0 2108200 -348.42821 -348.42821 -2.1937367 -5.1982527 3.5202306 -4.903188 -348.42821 0 2108300 -348.42821 -348.42821 0.042402155 0.66094377 -1.6172692 1.0835319 -348.42821 0 2108400 -348.42821 -348.42821 -0.78590282 -0.14784344 0.46376619 -2.6736312 -348.42821 0 2108500 -348.42821 -348.42821 0.32272123 0.23306986 0.57069888 0.16439497 -348.42821 0 2108600 -348.42821 -348.42821 -0.013137733 -0.010440804 -0.016176193 -0.012796203 -348.42821 0 2108700 -348.42821 -348.42821 0.02013108 0.015212543 -0.0029661295 0.048146828 -348.42821 0 2108800 -348.42821 -348.42821 0.011176187 0.003538093 0.020004834 0.0099856343 -348.42821 0 2108900 -348.42821 -348.42821 0.0095417217 0.010064301 0.012480341 0.0060805229 -348.42821 0 2109000 -348.42821 -348.42821 0.0076817456 0.0051836705 0.0027125402 0.015149026 -348.42821 0 2109100 -348.42821 -348.42821 0.0044521387 0.010174895 0.0033717119 -0.00019019141 -348.42821 0 2109200 -348.42821 -348.42821 0.00023203303 -0.00010418766 -0.00016358562 0.00096387237 -348.42821 0 2109300 -348.42821 -348.42821 -2.9462999e-08 -4.9595461e-08 -2.8570492e-08 -1.0223044e-08 -348.42821 0 2109400 -348.42821 -348.42821 -2.0772023e-10 -2.6705373e-09 -4.4561031e-09 6.5034797e-09 -348.42821 0 2109476 -348.42821 -348.42821 -3.4368592e-09 -3.4726483e-09 -7.7713863e-10 -6.0607907e-09 -348.42821 0 Loop time of 48.6815 on 1 procs for 1400 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 = -348.427224688 -348.428212641 -348.428212641 Force two-norm initial, final = 0.823507 9.52354e-12 Force max component initial, final = 0.54764 7.4152e-12 Final line search alpha, max atom move = 1 7.4152e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.905 | 44.905 | 44.905 | 0.0 | 92.24 Neigh | 0.77156 | 0.77156 | 0.77156 | 0.0 | 1.58 Comm | 0.81971 | 0.81971 | 0.81971 | 0.0 | 1.68 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.01 Other | | 2.181 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 2109476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109476 -348.44131 -348.44131 -21.252151 -452.00979 474.84932 -86.595981 -348.44131 0 2109500 -348.44157 -348.44157 20.206499 23.058077 35.974246 1.5871736 -348.44157 0 2109600 -348.44158 -348.44158 1.2729818 1.820837 2.5166523 -0.51854377 -348.44158 0 2109700 -348.44158 -348.44158 1.2250486 0.64056437 1.2267525 1.8078291 -348.44158 0 2109800 -348.44158 -348.44158 -0.028264376 0.039185524 -0.19238579 0.068407143 -348.44158 0 2109900 -348.44158 -348.44158 0.0036592732 0.019673753 0.032857663 -0.041553596 -348.44158 0 2110000 -348.44158 -348.44158 -0.0039559007 -0.008002829 -0.0096365842 0.0057717112 -348.44158 0 2110100 -348.44158 -348.44158 -0.00085023975 -0.00024957472 -0.002868057 0.00056691242 -348.44158 0 2110200 -348.44158 -348.44158 9.6160548e-06 9.7291421e-06 1.1631624e-05 7.4873987e-06 -348.44158 0 2110300 -348.44158 -348.44158 6.6690018e-08 1.1326119e-07 2.234668e-08 6.4462184e-08 -348.44158 0 2110302 -348.44158 -348.44158 -8.4084805e-08 -1.390874e-07 1.7796801e-08 -1.3096382e-07 -348.44158 0 Loop time of 28.4746 on 1 procs for 826 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 = -348.441305465 -348.441580688 -348.441580688 Force two-norm initial, final = 0.80993 2.9388e-10 Force max component initial, final = 0.580865 1.70193e-10 Final line search alpha, max atom move = 1 1.70193e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 92.34 Neigh | 0.2397 | 0.2397 | 0.2397 | 0.0 | 0.84 Comm | 0.45944 | 0.45944 | 0.45944 | 0.0 | 1.61 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.043371 | 0.043371 | 0.043371 | 0.0 | 0.15 Other | | 1.439 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2110302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110302 -348.4216 -348.4216 32.118771 -505.98176 473.30035 129.03772 -348.4216 0 2110400 -348.42194 -348.42194 4.1180043 4.3756319 3.4873594 4.4910218 -348.42194 0 2110500 -348.42195 -348.42195 2.41238 2.1978688 2.483715 2.5555562 -348.42195 0 2110600 -348.42195 -348.42195 1.1162991 0.95651787 1.5412389 0.85114062 -348.42195 0 2110700 -348.42195 -348.42195 -0.24964314 0.021796423 -0.39182326 -0.37890258 -348.42195 0 2110800 -348.42195 -348.42195 -0.026278557 -0.065716216 -0.28433747 0.27121802 -348.42195 0 2110900 -348.42195 -348.42195 -0.0038159436 0.12716775 0.018391934 -0.15700752 -348.42195 0 2111000 -348.42195 -348.42195 0.014243466 -0.080753947 0.089587486 0.033896858 -348.42195 0 2111100 -348.42195 -348.42195 0.020915516 0.064442057 -0.0514063 0.049710789 -348.42195 0 2111200 -348.42195 -348.42195 -0.0078753309 0.018953169 -0.00033622948 -0.042242932 -348.42195 0 2111288 -348.42195 -348.42195 -0.0043578652 -0.01904826 -0.027648581 0.033623245 -348.42195 0 Loop time of 33.9712 on 1 procs for 986 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 = -348.421601778 -348.421947092 -348.421947092 Force two-norm initial, final = 0.863645 6.67619e-05 Force max component initial, final = 0.618935 4.11279e-05 Final line search alpha, max atom move = 1 4.11279e-05 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.482 | 31.482 | 31.482 | 0.0 | 92.67 Neigh | 0.55296 | 0.55296 | 0.55296 | 0.0 | 1.63 Comm | 0.60939 | 0.60939 | 0.60939 | 0.0 | 1.79 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 1.324 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2111288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111288 -348.42861 -348.42861 -9.5600175 0.71250415 13.234715 -42.627272 -348.42861 0 2111300 -348.42862 -348.42862 -1.8679311 2.8272884 -4.6502921 -3.7807898 -348.42862 0 2111400 -348.42862 -348.42862 -1.4817856 -2.1975897 -0.52178787 -1.7259792 -348.42862 0 2111500 -348.42862 -348.42862 -0.14885602 -0.11202515 -0.11368381 -0.22085909 -348.42862 0 2111600 -348.42862 -348.42862 0.25089492 0.25304684 0.14527267 0.35436525 -348.42862 0 2111700 -348.42862 -348.42862 -0.0017006834 0.0052023837 -0.0034621874 -0.0068422465 -348.42862 0 2111800 -348.42862 -348.42862 -1.3102544e-05 -5.02511e-05 -3.1460524e-05 4.2403992e-05 -348.42862 0 2111882 -348.42862 -348.42862 -1.1179386e-08 2.2607439e-08 4.7709535e-08 -1.0385513e-07 -348.42862 0 Loop time of 20.2629 on 1 procs for 594 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 = -348.428606864 -348.428619791 -348.428619791 Force two-norm initial, final = 0.0569161 2.89143e-10 Force max component initial, final = 0.0521449 1.27045e-10 Final line search alpha, max atom move = 1 1.27045e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 92.78 Neigh | 0.076374 | 0.076374 | 0.076374 | 0.0 | 0.38 Comm | 0.40906 | 0.40906 | 0.40906 | 0.0 | 2.02 Output | 0.020622 | 0.020622 | 0.020622 | 0.0 | 0.10 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.01 Other | | 0.9555 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2111882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111882 -348.38585 -348.38585 67.075184 -527.2973 453.77147 274.75138 -348.38585 0 2111900 -348.38649 -348.38649 -0.39367075 -42.872347 6.4659797 35.225355 -348.38649 0 2112000 -348.38657 -348.38657 3.0616812 6.327292 4.790387 -1.9326355 -348.38657 0 2112100 -348.38658 -348.38658 1.5967575 2.4561587 1.1154588 1.2186551 -348.38658 0 2112200 -348.38658 -348.38658 0.2718204 0.31693879 -0.11577394 0.61429634 -348.38658 0 2112300 -348.38658 -348.38658 0.014387894 0.028666586 0.042964129 -0.028467032 -348.38658 0 2112400 -348.38658 -348.38658 -0.0062872475 -0.0043487258 -0.01749234 0.0029793236 -348.38658 0 2112500 -348.38658 -348.38658 -2.9671384e-05 0.000111785 0.00011015202 -0.00031095117 -348.38658 0 2112600 -348.38658 -348.38658 -8.0304753e-06 9.4337457e-06 -2.6579528e-05 -6.9456435e-06 -348.38658 0 2112672 -348.38658 -348.38658 5.9192753e-09 1.8203731e-08 -2.9799494e-08 2.9353589e-08 -348.38658 0 Loop time of 27.2426 on 1 procs for 790 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 = -348.385852888 -348.386575166 -348.386575166 Force two-norm initial, final = 0.920772 5.88398e-11 Force max component initial, final = 0.645023 3.64435e-11 Final line search alpha, max atom move = 1 3.64435e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.901 | 24.901 | 24.901 | 0.0 | 91.41 Neigh | 0.61266 | 0.61266 | 0.61266 | 0.0 | 2.25 Comm | 0.57597 | 0.57597 | 0.57597 | 0.0 | 2.11 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.01 Other | | 1.15 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2112672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112672 -348.33036 -348.33036 89.201364 -502.9944 410.26779 360.3307 -348.33036 0 2112700 -348.33134 -348.33134 -32.032856 -9.1410203 -44.216842 -42.740704 -348.33134 0 2112800 -348.3314 -348.3314 0.41339205 -2.5253464 4.5939867 -0.82846411 -348.3314 0 2112900 -348.3314 -348.3314 0.13398188 0.55991548 -0.039432232 -0.11853761 -348.3314 0 2113000 -348.3314 -348.3314 -0.2617698 -0.1460733 -0.59467229 -0.044563814 -348.3314 0 2113100 -348.3314 -348.3314 -0.033537522 -0.070151937 -0.070493653 0.040033025 -348.3314 0 2113200 -348.3314 -348.3314 -0.0090450111 0.016239429 0.016443325 -0.059817787 -348.3314 0 2113300 -348.3314 -348.3314 -9.4562378e-06 0.00012207491 0.00022692699 -0.00037737061 -348.3314 0 2113400 -348.3314 -348.3314 3.535627e-08 1.1571799e-05 -1.0592682e-05 -8.7304827e-07 -348.3314 0 2113500 -348.3314 -348.3314 -1.0916406e-08 -1.225159e-08 1.2789977e-08 -3.3287603e-08 -348.3314 0 2113600 -348.3314 -348.3314 -3.3945685e-09 1.5167632e-09 -9.2451889e-09 -2.4552798e-09 -348.3314 0 2113629 -348.3314 -348.3314 2.1511244e-09 1.4271621e-09 3.2384538e-09 1.7877573e-09 -348.3314 0 Loop time of 33.0048 on 1 procs for 957 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 = -348.330363434 -348.331401827 -348.331401827 Force two-norm initial, final = 0.918166 5.39705e-12 Force max component initial, final = 0.615334 3.96102e-12 Final line search alpha, max atom move = 1 3.96102e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.216 | 30.216 | 30.216 | 0.0 | 91.55 Neigh | 0.62676 | 0.62676 | 0.62676 | 0.0 | 1.90 Comm | 0.6244 | 0.6244 | 0.6244 | 0.0 | 1.89 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0021851 | 0.0021851 | 0.0021851 | 0.0 | 0.01 Other | | 1.535 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52107 ave 52107 max 52107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52107 Ave neighs/atom = 449.198 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 : 2113629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113629 -348.27179 -348.27179 99.321274 -446.59871 353.5883 390.97423 -348.27179 0 2113700 -348.27288 -348.27288 1.5489063 0.56088456 3.5813907 0.50444378 -348.27288 0 2113800 -348.27289 -348.27289 0.41577163 0.455347 0.51285064 0.27911725 -348.27289 0 2113900 -348.27289 -348.27289 0.074700369 -0.076671594 -0.18633119 0.48710389 -348.27289 0 2114000 -348.27289 -348.27289 0.259461 0.23799284 0.51131651 0.029073638 -348.27289 0 2114100 -348.27289 -348.27289 0.0045506742 -0.0036390386 0.0044815034 0.012809558 -348.27289 0 2114200 -348.27289 -348.27289 0.00020223727 0.0012155318 -0.00029159651 -0.00031722346 -348.27289 0 2114300 -348.27289 -348.27289 -6.7659386e-05 -9.0108229e-05 -3.2741935e-05 -8.0127993e-05 -348.27289 0 2114396 -348.27289 -348.27289 1.8152399e-07 3.0854316e-07 2.8310599e-07 -4.7077189e-08 -348.27289 0 Loop time of 26.9855 on 1 procs for 767 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 = -348.271789723 -348.272894133 -348.272894133 Force two-norm initial, final = 0.857305 7.34367e-10 Force max component initial, final = 0.546391 3.77636e-10 Final line search alpha, max atom move = 1 3.77636e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.575 | 24.575 | 24.575 | 0.0 | 91.07 Neigh | 0.61037 | 0.61037 | 0.61037 | 0.0 | 2.26 Comm | 0.50666 | 0.50666 | 0.50666 | 0.0 | 1.88 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.01 Other | | 1.291 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52122 ave 52122 max 52122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52122 Ave neighs/atom = 449.328 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 : 2114396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114396 -348.21827 -348.21827 92.401562 -368.81362 284.91382 361.10448 -348.21827 0 2114400 -348.21868 -348.21868 174.20552 127.49659 -186.56224 581.6822 -348.21868 0 2114500 -348.21917 -348.21917 2.9667199 5.4911549 1.2151202 2.1938846 -348.21917 0 2114600 -348.21918 -348.21918 -0.60864771 -1.8990201 0.76619121 -0.69311428 -348.21918 0 2114700 -348.21918 -348.21918 -0.037911431 0.57000254 0.49072298 -1.1744598 -348.21918 0 2114800 -348.21918 -348.21918 0.15916538 0.12882559 0.07941914 0.26925141 -348.21918 0 2114900 -348.21918 -348.21918 0.0041102769 -0.11231315 -0.06631963 0.19096361 -348.21918 0 2115000 -348.21918 -348.21918 0.050088125 0.13249252 0.10566221 -0.087890353 -348.21918 0 2115100 -348.21918 -348.21918 -0.029524239 -0.01341115 -0.024984602 -0.050176963 -348.21918 0 2115200 -348.21918 -348.21918 0.031334583 0.0095303984 0.017190448 0.067282902 -348.21918 0 2115209 -348.21918 -348.21918 0.042148721 0.062701695 0.060527282 0.0032171849 -348.21918 0 Loop time of 28.365 on 1 procs for 813 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 = -348.218269799 -348.219175457 -348.219175457 Force two-norm initial, final = 0.73326 0.000107333 Force max component initial, final = 0.451269 7.6745e-05 Final line search alpha, max atom move = 1 7.6745e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.393 | 26.393 | 26.393 | 0.0 | 93.05 Neigh | 0.38478 | 0.38478 | 0.38478 | 0.0 | 1.36 Comm | 0.34635 | 0.34635 | 0.34635 | 0.0 | 1.22 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.001862 | 0.001862 | 0.001862 | 0.0 | 0.01 Other | | 1.239 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52123 ave 52123 max 52123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52123 Ave neighs/atom = 449.336 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 : 2115209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115209 -348.17582 -348.17582 73.033973 -276.38574 207.9647 287.52296 -348.17582 0 2115300 -348.17639 -348.17639 -0.92211295 -1.7552853 -0.2137904 -0.79726309 -348.17639 0 2115400 -348.17639 -348.17639 0.86590655 1.2374842 0.44203057 0.91820491 -348.17639 0 2115500 -348.17639 -348.17639 -0.28349401 -0.15854517 -0.2563631 -0.43557376 -348.17639 0 2115600 -348.17639 -348.17639 0.019528043 0.027895997 -0.034226394 0.064914526 -348.17639 0 2115700 -348.17639 -348.17639 0.020694447 0.015781916 0.014457267 0.031844158 -348.17639 0 2115735 -348.17639 -348.17639 0.017879118 0.017851681 -0.0080984262 0.0438841 -348.17639 0 Loop time of 18.3573 on 1 procs for 526 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 = -348.175819181 -348.176391447 -348.176391447 Force two-norm initial, final = 0.560275 6.26616e-05 Force max component initial, final = 0.351836 5.36962e-05 Final line search alpha, max atom move = 1 5.36962e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 92.37 Neigh | 0.40923 | 0.40923 | 0.40923 | 0.0 | 2.23 Comm | 0.38876 | 0.38876 | 0.38876 | 0.0 | 2.12 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.6021 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2115735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115735 -348.14849 -348.14849 47.355521 -171.22672 127.42742 185.86586 -348.14849 0 2115800 -348.14872 -348.14872 1.9244517 9.6644036 -7.5325226 3.6414741 -348.14872 0 2115900 -348.14873 -348.14873 -0.2863595 1.0221096 -1.8404888 -0.040699241 -348.14873 0 2116000 -348.14873 -348.14873 -0.014529946 0.35834715 0.51791491 -0.9198519 -348.14873 0 2116100 -348.14873 -348.14873 0.17642511 0.29238583 0.17323671 0.063652789 -348.14873 0 2116200 -348.14873 -348.14873 -0.15381026 -0.21600875 -0.25129934 0.005877315 -348.14873 0 2116300 -348.14873 -348.14873 -0.06637755 -0.05363252 -0.045982321 -0.099517809 -348.14873 0 2116380 -348.14873 -348.14873 -0.0048070339 0.0077571809 0.012168649 -0.034346932 -348.14873 0 Loop time of 22.5204 on 1 procs for 645 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 = -348.148488383 -348.148727351 -348.148727351 Force two-norm initial, final = 0.353011 5.67882e-05 Force max component initial, final = 0.227454 4.20307e-05 Final line search alpha, max atom move = 1 4.20307e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 91.33 Neigh | 0.5412 | 0.5412 | 0.5412 | 0.0 | 2.40 Comm | 0.52003 | 0.52003 | 0.52003 | 0.0 | 2.31 Output | 0.020691 | 0.020691 | 0.020691 | 0.0 | 0.09 Modify | 0.018008 | 0.018008 | 0.018008 | 0.0 | 0.08 Other | | 0.8519 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52098 ave 52098 max 52098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52098 Ave neighs/atom = 449.121 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 : 2116380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116380 -348.13861 -348.13861 17.479281 -60.81403 45.524036 67.727838 -348.13861 0 2116400 -348.13865 -348.13865 -1.2916338 -1.0882639 -1.7352094 -1.051428 -348.13865 0 2116500 -348.13865 -348.13865 0.40348569 1.7046682 -0.95514455 0.46093339 -348.13865 0 2116600 -348.13865 -348.13865 0.72483061 0.40379439 2.2298428 -0.45914539 -348.13865 0 2116700 -348.13865 -348.13865 0.20442209 0.34669791 0.083909137 0.18265923 -348.13865 0 2116800 -348.13865 -348.13865 0.15985744 -0.17670042 0.050470961 0.60580179 -348.13865 0 2116900 -348.13865 -348.13865 -0.043913497 -0.058151098 -0.029196963 -0.044392431 -348.13865 0 2117000 -348.13865 -348.13865 -0.0054482106 -0.0046381875 -0.0026692426 -0.0090372018 -348.13865 0 2117100 -348.13865 -348.13865 -0.00026549477 0.0020501011 -6.2902474e-05 -0.0027836829 -348.13865 0 2117200 -348.13865 -348.13865 3.0638144e-07 -4.1471376e-07 4.8052898e-07 8.5332911e-07 -348.13865 0 2117236 -348.13865 -348.13865 4.224106e-08 4.9364303e-08 -6.7156007e-08 1.4451488e-07 -348.13865 0 Loop time of 27.9529 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138610836 -348.13864937 -348.13864937 Force two-norm initial, final = 0.127564 2.62015e-10 Force max component initial, final = 0.0828862 1.76857e-10 Final line search alpha, max atom move = 1 1.76857e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.127 | 26.127 | 26.127 | 0.0 | 93.47 Neigh | 0.09927 | 0.09927 | 0.09927 | 0.0 | 0.36 Comm | 0.38311 | 0.38311 | 0.38311 | 0.0 | 1.37 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 1.341 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52143 ave 52143 max 52143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52143 Ave neighs/atom = 449.509 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 : 2117236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117236 -348.14704 -348.14704 -13.319304 51.298309 -36.293883 -54.962339 -348.14704 0 2117300 -348.14707 -348.14707 1.2106112 3.3962514 -0.86453238 1.1001145 -348.14707 0 2117400 -348.14707 -348.14707 0.13547753 -0.44109622 0.76595028 0.081578529 -348.14707 0 2117500 -348.14707 -348.14707 0.38011158 -0.36349857 0.89712453 0.60670879 -348.14707 0 2117600 -348.14707 -348.14707 0.033536098 -0.23128044 0.16380775 0.16808099 -348.14707 0 2117700 -348.14707 -348.14707 0.0016915354 0.0055478161 0.013625529 -0.014098739 -348.14707 0 2117800 -348.14707 -348.14707 2.4689022e-05 3.0390459e-05 2.3667694e-05 2.0008914e-05 -348.14707 0 2117900 -348.14707 -348.14707 3.4596801e-06 4.2371186e-06 8.2851245e-07 5.3134091e-06 -348.14707 0 2117971 -348.14707 -348.14707 1.4667114e-08 2.9453254e-08 -1.2916332e-08 2.7464418e-08 -348.14707 0 Loop time of 23.8854 on 1 procs for 735 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.147039261 -348.147067203 -348.147067203 Force two-norm initial, final = 0.104804 9.59918e-11 Force max component initial, final = 0.0672648 3.60443e-11 Final line search alpha, max atom move = 1 3.60443e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.253 | 22.253 | 22.253 | 0.0 | 93.17 Neigh | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.67 Comm | 0.50281 | 0.50281 | 0.50281 | 0.0 | 2.11 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.01 Other | | 0.9677 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 2117971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117971 -348.17306 -348.17306 -44.081253 157.85004 -117.32053 -172.77327 -348.17306 0 2118000 -348.17326 -348.17326 -42.033806 -50.685973 -26.831924 -48.58352 -348.17326 0 2118100 -348.17327 -348.17327 2.5104068 3.4227172 1.7810206 2.3274825 -348.17327 0 2118200 -348.17327 -348.17327 -0.6517172 0.67956488 -1.4051759 -1.2295406 -348.17327 0 2118300 -348.17327 -348.17327 -0.15756603 -0.7129932 -0.31149511 0.55179023 -348.17327 0 2118400 -348.17327 -348.17327 0.10106136 0.095172976 0.10317508 0.10483602 -348.17327 0 2118500 -348.17327 -348.17327 -0.0011985413 -0.027245112 -0.0052315489 0.028881037 -348.17327 0 2118600 -348.17327 -348.17327 0.017462874 0.03170887 0.038156369 -0.017476619 -348.17327 0 2118700 -348.17327 -348.17327 -0.012311901 -0.014748201 0.032290146 -0.054477647 -348.17327 0 2118800 -348.17327 -348.17327 0.0011169617 0.015630154 0.0027452553 -0.015024524 -348.17327 0 2118900 -348.17327 -348.17327 0.019916577 0.024547795 0.030811903 0.0043900323 -348.17327 0 2119000 -348.17327 -348.17327 0.005839004 -0.0054964208 0.0073631101 0.015650323 -348.17327 0 2119033 -348.17327 -348.17327 -0.043653827 -0.027101735 -0.0233735 -0.080486247 -348.17327 0 Loop time of 34.8358 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.173060117 -348.173269638 -348.173269638 Force two-norm initial, final = 0.326541 0.000107987 Force max component initial, final = 0.211443 9.85038e-05 Final line search alpha, max atom move = 1 9.85038e-05 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.761 | 32.761 | 32.761 | 0.0 | 94.04 Neigh | 0.20216 | 0.20216 | 0.20216 | 0.0 | 0.58 Comm | 0.48026 | 0.48026 | 0.48026 | 0.0 | 1.38 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.01 Other | | 1.39 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52189 ave 52189 max 52189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52189 Ave neighs/atom = 449.905 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 : 2119033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119033 -348.21444 -348.21444 -70.090065 258.74048 -195.3056 -273.70507 -348.21444 0 2119100 -348.21495 -348.21495 0.4788243 0.8995631 -0.01652528 0.55343507 -348.21495 0 2119200 -348.21496 -348.21496 -0.56869711 -0.68650561 1.0900318 -2.1096175 -348.21496 0 2119300 -348.21496 -348.21496 -0.085793261 0.5950509 -0.19845021 -0.65398048 -348.21496 0 2119400 -348.21496 -348.21496 0.19926281 0.22259878 0.076008857 0.2991808 -348.21496 0 2119500 -348.21496 -348.21496 0.060150774 0.061882552 0.073562383 0.045007387 -348.21496 0 2119600 -348.21496 -348.21496 -0.035916996 -0.012903226 -0.021750368 -0.073097393 -348.21496 0 2119700 -348.21496 -348.21496 0.0132289 0.021729987 0.031183136 -0.013226422 -348.21496 0 2119800 -348.21496 -348.21496 0.016255747 0.027616261 0.031738131 -0.010587153 -348.21496 0 2119900 -348.21496 -348.21496 0.0001979546 -7.4448508e-05 -3.6327515e-05 0.00070463982 -348.21496 0 2119963 -348.21496 -348.21496 -3.9093755e-06 -3.3468422e-05 -2.6698714e-07 2.2007283e-05 -348.21496 0 Loop time of 30.6262 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.214435107 -348.214957918 -348.214957918 Force two-norm initial, final = 0.528558 1.4631e-07 Force max component initial, final = 0.33495 4.09477e-08 Final line search alpha, max atom move = 1 4.09477e-08 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.407 | 28.407 | 28.407 | 0.0 | 92.75 Neigh | 0.53023 | 0.53023 | 0.53023 | 0.0 | 1.73 Comm | 0.45508 | 0.45508 | 0.45508 | 0.0 | 1.49 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.06 Other | | 1.215 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52211 ave 52211 max 52211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52211 Ave neighs/atom = 450.095 Neighbor list builds = 62 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119963 -348.26724 -348.26724 -88.939389 350.62697 -269.45466 -347.99047 -348.26724 0 2120000 -348.26806 -348.26806 2.7247305 2.0428045 8.3279486 -2.1965615 -348.26806 0 2120100 -348.26811 -348.26811 -3.2550415 -4.1780316 0.88292472 -6.4700175 -348.26811 0 2120200 -348.26811 -348.26811 0.074638928 -0.59370005 0.23240801 0.58520882 -348.26811 0 2120300 -348.26811 -348.26811 -1.0207456 -0.38124047 -1.2207367 -1.4602596 -348.26811 0 2120391 -348.26811 -348.26811 -0.032570444 -0.036491674 -0.030065464 -0.031154195 -348.26811 0 Loop time of 14.7171 on 1 procs for 428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.267242673 -348.268108038 -348.268108038 Force two-norm initial, final = 0.699904 8.55623e-05 Force max component initial, final = 0.429054 4.46395e-05 Final line search alpha, max atom move = 1 4.46395e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13 | 13 | 13 | 0.0 | 88.33 Neigh | 0.63705 | 0.63705 | 0.63705 | 0.0 | 4.33 Comm | 0.26094 | 0.26094 | 0.26094 | 0.0 | 1.77 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.8182 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2120391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120391 -348.3257 -348.3257 -95.87757 428.41309 -336.46822 -379.57758 -348.3257 0 2120400 -348.32653 -348.32653 -100.07206 -297.1164 -103.14109 100.04132 -348.32653 0 2120500 -348.32677 -348.32677 8.4169308 33.803558 -0.13702386 -8.4157422 -348.32677 0 2120600 -348.32677 -348.32677 -0.92773586 -0.64821438 -1.6740442 -0.46094899 -348.32677 0 2120700 -348.32677 -348.32677 0.11619058 -0.16420829 0.16021464 0.35256538 -348.32677 0 2120800 -348.32677 -348.32677 0.13665391 0.12074301 0.22045765 0.06876108 -348.32677 0 2120900 -348.32677 -348.32677 0.0027728709 -0.00047554312 0.0049189655 0.0038751902 -348.32677 0 Loop time of 17.1387 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.325704776 -348.326774428 -348.326774428 Force two-norm initial, final = 0.824015 9.1369e-06 Force max component initial, final = 0.524197 6.01942e-06 Final line search alpha, max atom move = 1 6.01942e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 90.19 Neigh | 0.71538 | 0.71538 | 0.71538 | 0.0 | 4.17 Comm | 0.28651 | 0.28651 | 0.28651 | 0.0 | 1.67 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.13 Other | | 0.6569 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2120900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120900 -348.38199 -348.38199 -90.860771 482.36089 -395.48755 -359.45566 -348.38199 0 2121000 -348.38302 -348.38302 -3.5478671 3.111705 -1.3875056 -12.367801 -348.38302 0 2121100 -348.38303 -348.38303 -0.53099733 0.1453532 0.30090927 -2.0392545 -348.38303 0 2121200 -348.38303 -348.38303 0.425853 0.17444047 0.69561085 0.40750768 -348.38303 0 2121300 -348.38303 -348.38303 -0.17890942 -0.80779836 0.071108122 0.19996198 -348.38303 0 2121400 -348.38303 -348.38303 0.024114135 0.001914114 0.041623972 0.02880432 -348.38303 0 2121413 -348.38303 -348.38303 0.036755228 0.039506764 0.086010218 -0.015251298 -348.38303 0 Loop time of 17.4487 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.381986833 -348.383026358 -348.383026358 Force two-norm initial, final = 0.890667 0.000122452 Force max component initial, final = 0.590149 0.000105248 Final line search alpha, max atom move = 1 0.000105248 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.776 | 15.776 | 15.776 | 0.0 | 90.41 Neigh | 0.71301 | 0.71301 | 0.71301 | 0.0 | 4.09 Comm | 0.33331 | 0.33331 | 0.33331 | 0.0 | 1.91 Output | 0.020547 | 0.020547 | 0.020547 | 0.0 | 0.12 Modify | 0.037878 | 0.037878 | 0.037878 | 0.0 | 0.22 Other | | 0.5678 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121413 -348.42643 -348.42643 -71.363394 510.88028 -441.01572 -283.95474 -348.42643 0 2121500 -348.42717 -348.42717 -4.453985 7.4889327 -17.1616 -3.6892873 -348.42717 0 2121600 -348.42718 -348.42718 1.3419166 3.356261 -0.14731463 0.81680337 -348.42718 0 2121700 -348.42719 -348.42719 1.6040376 2.1820555 0.15063138 2.4794259 -348.42719 0 2121800 -348.42719 -348.42719 0.97063047 0.10780103 0.74409134 2.059999 -348.42719 0 2121900 -348.42719 -348.42719 0.0098234856 0.13721441 -0.044800311 -0.062943646 -348.42719 0 2122000 -348.42719 -348.42719 0.024704378 0.022093684 -0.036904244 0.088923693 -348.42719 0 2122100 -348.42719 -348.42719 0.00044087879 0.00052352546 0.00053398948 0.00026512143 -348.42719 0 2122200 -348.42719 -348.42719 -1.1562759e-07 -7.8046957e-08 -8.716957e-08 -1.8166623e-07 -348.42719 0 2122218 -348.42719 -348.42719 2.8644809e-08 4.0891e-08 1.6912302e-08 2.8131126e-08 -348.42719 0 Loop time of 28.0861 on 1 procs for 805 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 = -348.426433793 -348.42718561 -348.42718561 Force two-norm initial, final = 0.901828 9.59751e-11 Force max component initial, final = 0.624984 5.00014e-11 Final line search alpha, max atom move = 1 5.00014e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.531 | 25.531 | 25.531 | 0.0 | 90.90 Neigh | 1.0302 | 1.0302 | 1.0302 | 0.0 | 3.67 Comm | 0.45034 | 0.45034 | 0.45034 | 0.0 | 1.60 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.01 Other | | 1.072 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52201 ave 52201 max 52201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52201 Ave neighs/atom = 450.009 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 : 2122218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122218 -348.44832 -348.44832 -35.548414 504.79001 -469.76232 -141.67294 -348.44832 0 2122300 -348.44868 -348.44868 -1.9336476 2.5996078 -12.713738 4.3131875 -348.44868 0 2122400 -348.44868 -348.44868 -0.99287269 -0.51261864 -3.5422897 1.0762902 -348.44868 0 2122500 -348.44868 -348.44868 -0.032664679 0.035234307 -0.21189433 0.07866599 -348.44868 0 2122600 -348.44868 -348.44868 -0.013417521 0.01111381 -0.0055337805 -0.045832593 -348.44868 0 2122700 -348.44868 -348.44868 0.044509428 0.033727972 0.069409548 0.030390765 -348.44868 0 2122800 -348.44868 -348.44868 0.019036064 0.0021695697 0.019595441 0.035343182 -348.44868 0 2122900 -348.44868 -348.44868 0.028204944 0.019688246 0.034730983 0.030195604 -348.44868 0 2123000 -348.44868 -348.44868 0.0013868156 0.0016719817 0.002084703 0.00040376222 -348.44868 0 2123100 -348.44868 -348.44868 5.7923145e-05 5.2083372e-05 6.9160087e-05 5.2525975e-05 -348.44868 0 2123111 -348.44868 -348.44868 4.8609381e-05 4.3791099e-05 6.4309686e-05 3.7727358e-05 -348.44868 0 Loop time of 30.943 on 1 procs for 893 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 = -348.448318219 -348.44868294 -348.44868294 Force two-norm initial, final = 0.862829 1.06824e-07 Force max component initial, final = 0.61749 7.86919e-08 Final line search alpha, max atom move = 1 7.86919e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.548 | 28.548 | 28.548 | 0.0 | 92.26 Neigh | 0.48614 | 0.48614 | 0.48614 | 0.0 | 1.57 Comm | 0.59026 | 0.59026 | 0.59026 | 0.0 | 1.91 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0020764 | 0.0020764 | 0.0020764 | 0.0 | 0.01 Other | | 1.316 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52217 ave 52217 max 52217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52217 Ave neighs/atom = 450.147 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 : 2123111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123111 -348.43747 -348.43747 19.750319 459.71807 -478.72354 78.256428 -348.43747 0 2123200 -348.43773 -348.43773 -0.98044845 -2.4845381 -1.7316829 1.2748757 -348.43773 0 2123300 -348.43773 -348.43773 -0.12911155 -1.5628844 -0.96200653 2.1375563 -348.43773 0 2123400 -348.43773 -348.43773 -0.45672662 -0.99359516 0.83501897 -1.2116037 -348.43773 0 2123500 -348.43773 -348.43773 -0.2443766 0.14462123 -0.56862241 -0.30912861 -348.43773 0 2123600 -348.43773 -348.43773 0.045534303 0.04381296 0.068736201 0.024053748 -348.43773 0 2123700 -348.43773 -348.43773 0.07628145 0.066225944 0.073551722 0.089066685 -348.43773 0 2123800 -348.43773 -348.43773 -0.00021012973 -0.00019860785 -0.00020791508 -0.00022386626 -348.43773 0 2123900 -348.43773 -348.43773 -3.6705741e-08 -2.6668203e-08 -5.2301022e-08 -3.1147999e-08 -348.43773 0 2123924 -348.43773 -348.43773 4.4530506e-09 -2.0128044e-08 9.6897815e-09 2.3797414e-08 -348.43773 0 Loop time of 27.8975 on 1 procs for 813 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 = -348.437467273 -348.437733223 -348.437733223 Force two-norm initial, final = 0.81833 4.34532e-11 Force max component initial, final = 0.585584 2.91089e-11 Final line search alpha, max atom move = 1 2.91089e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.934 | 25.934 | 25.934 | 0.0 | 92.96 Neigh | 0.24481 | 0.24481 | 0.24481 | 0.0 | 0.88 Comm | 0.4151 | 0.4151 | 0.4151 | 0.0 | 1.49 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.08 Other | | 1.28 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52257 ave 52257 max 52257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52257 Ave neighs/atom = 450.491 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 : 2123924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123924 -348.38632 -348.38632 83.483747 379.00248 -465.80737 337.25613 -348.38632 0 2124000 -348.38725 -348.38725 2.1725125 -6.150354 -22.247137 34.915028 -348.38725 0 2124100 -348.38726 -348.38726 0.30463397 0.22613727 1.1712227 -0.48345805 -348.38726 0 2124200 -348.38726 -348.38726 -0.73717328 -1.1437623 0.15624858 -1.2240061 -348.38726 0 2124300 -348.38726 -348.38726 -0.089286596 -0.095675328 -0.094407454 -0.077777005 -348.38726 0 2124400 -348.38726 -348.38726 0.038973572 0.023367246 -0.062855486 0.15640896 -348.38726 0 2124500 -348.38726 -348.38726 -0.00036633619 0.0096720237 0.0024056487 -0.013176681 -348.38726 0 2124600 -348.38726 -348.38726 1.8490091e-05 3.0047664e-05 5.6064232e-05 -3.0641624e-05 -348.38726 0 2124700 -348.38726 -348.38726 -1.8788627e-09 4.5407091e-10 4.7498028e-09 -1.0840462e-08 -348.38726 0 2124742 -348.38726 -348.38726 4.4821815e-08 1.1112036e-07 -9.8459634e-09 3.3191047e-08 -348.38726 0 Loop time of 28.6053 on 1 procs for 818 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 = -348.386320003 -348.387262569 -348.387262569 Force two-norm initial, final = 0.852079 1.4508e-10 Force max component initial, final = 0.569795 1.35903e-10 Final line search alpha, max atom move = 1 1.35903e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.359 | 26.359 | 26.359 | 0.0 | 92.15 Neigh | 0.54679 | 0.54679 | 0.54679 | 0.0 | 1.91 Comm | 0.47102 | 0.47102 | 0.47102 | 0.0 | 1.65 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.01 Other | | 1.226 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2124742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124742 -348.29234 -348.29234 153.68497 267.98654 -431.73279 624.80115 -348.29234 0 2124800 -348.29494 -348.29494 5.4267572 -9.1644542 4.8225604 20.622165 -348.29494 0 2124900 -348.295 -348.295 0.3411161 -3.4298308 -1.4121905 5.8653696 -348.295 0 2125000 -348.295 -348.295 0.69339561 -1.6325528 0.79894944 2.9137902 -348.295 0 2125100 -348.29501 -348.29501 0.74942698 1.6480891 2.1187246 -1.5185328 -348.29501 0 2125200 -348.29501 -348.29501 0.040614452 -0.051605308 -0.32442739 0.49787605 -348.29501 0 2125300 -348.29501 -348.29501 -0.11116066 -0.14309004 -0.14186727 -0.048524662 -348.29501 0 2125400 -348.29501 -348.29501 -0.0022509056 -0.0039124303 -0.0043023623 0.0014620759 -348.29501 0 2125500 -348.29501 -348.29501 0.0036634484 0.0085808511 0.0032701094 -0.00086061542 -348.29501 0 2125600 -348.29501 -348.29501 0.00022092341 -0.002738255 -0.00031267664 0.0037137019 -348.29501 0 2125700 -348.29501 -348.29501 -0.00047342878 -7.3377273e-05 -0.00048909617 -0.0008578129 -348.29501 0 2125800 -348.29501 -348.29501 -4.5952636e-06 -4.4942317e-06 -4.5938151e-06 -4.6977441e-06 -348.29501 0 2125900 -348.29501 -348.29501 1.4675753e-07 2.5045524e-07 2.0303273e-08 1.6951409e-07 -348.29501 0 2125905 -348.29501 -348.29501 -1.1565633e-08 -9.1749169e-09 -1.0496606e-08 -1.5025375e-08 -348.29501 0 Loop time of 40.6963 on 1 procs for 1163 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 = -348.292343143 -348.295005843 -348.295005843 Force two-norm initial, final = 1.01214 4.16399e-11 Force max component initial, final = 0.764344 1.83785e-11 Final line search alpha, max atom move = 1 1.83785e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.107 | 37.107 | 37.107 | 0.0 | 91.18 Neigh | 1.0021 | 1.0021 | 1.0021 | 0.0 | 2.46 Comm | 0.67513 | 0.67513 | 0.67513 | 0.0 | 1.66 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.023032 | 0.023032 | 0.023032 | 0.0 | 0.06 Other | | 1.889 | | | 4.64 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: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 2125905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125905 -348.15898 -348.15898 221.7103 136.67974 -382.57747 911.02863 -348.15898 0 2126000 -348.16414 -348.16414 -7.3735306 -17.403869 0.086949399 -4.8036726 -348.16414 0 2126100 -348.16421 -348.16421 0.21022867 0.23838013 0.11935629 0.27294959 -348.16421 0 2126200 -348.16421 -348.16421 -2.0611543 -3.6516545 0.24682145 -2.7786299 -348.16421 0 2126300 -348.16421 -348.16421 0.034229101 -0.0016489521 -0.020806381 0.12514263 -348.16421 0 2126400 -348.16421 -348.16421 -0.048778543 -0.074300138 -0.029930289 -0.042105202 -348.16421 0 2126500 -348.16421 -348.16421 0.00081872106 0.0042434341 -0.00091044005 -0.0008768309 -348.16421 0 2126600 -348.16421 -348.16421 0.0018127793 0.0015764017 0.0033771392 0.00048479705 -348.16421 0 2126700 -348.16421 -348.16421 1.8669051e-05 4.2482195e-05 7.095247e-05 -5.7427511e-05 -348.16421 0 2126800 -348.16421 -348.16421 3.2279363e-05 0.00011139766 0.00014690631 -0.00016146587 -348.16421 0 2126900 -348.16421 -348.16421 1.7348198e-07 2.9205936e-07 1.7376653e-07 5.4620049e-08 -348.16421 0 2126978 -348.16421 -348.16421 -2.5184011e-08 1.6012899e-08 1.8641534e-08 -1.1020647e-07 -348.16421 0 Loop time of 37.3987 on 1 procs for 1073 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 = -348.158975627 -348.164208106 -348.164208106 Force two-norm initial, final = 1.26498 1.4307e-10 Force max component initial, final = 1.11466 1.34814e-10 Final line search alpha, max atom move = 1 1.34814e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.441 | 34.441 | 34.441 | 0.0 | 92.09 Neigh | 0.88086 | 0.88086 | 0.88086 | 0.0 | 2.36 Comm | 0.47881 | 0.47881 | 0.47881 | 0.0 | 1.28 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0024676 | 0.0024676 | 0.0024676 | 0.0 | 0.01 Other | | 1.595 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632 ave 7632 max 7632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2126978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126978 -347.99479 -347.99479 278.34205 5.4662602 -324.56878 1154.1287 -347.99479 0 2127000 -348.00196 -348.00196 -27.500934 -265.72197 170.46628 12.752887 -348.00196 0 2127100 -348.00278 -348.00278 0.2349691 -2.1436424 -3.8471254 6.6956751 -348.00278 0 2127200 -348.00279 -348.00279 1.8509401 1.4151629 1.9512556 2.1864019 -348.00279 0 2127300 -348.00279 -348.00279 -0.55854236 -0.60294905 -0.17684541 -0.89583261 -348.00279 0 2127400 -348.00279 -348.00279 -0.15159962 -0.61449659 -1.560497 1.7201947 -348.00279 0 2127500 -348.00279 -348.00279 -0.11317861 0.82899795 -0.65086729 -0.51766648 -348.00279 0 2127600 -348.00279 -348.00279 -0.91575734 -1.1374377 -1.0301915 -0.57964284 -348.00279 0 2127700 -348.00279 -348.00279 -0.28620246 -0.42453821 -0.58061786 0.1465487 -348.00279 0 2127800 -348.00279 -348.00279 -0.29266221 -0.061000202 -0.15690679 -0.66007962 -348.00279 0 2127900 -348.00279 -348.00279 0.097354082 0.054299477 0.040739927 0.19702284 -348.00279 0 2128000 -348.00279 -348.00279 0.039918606 -0.0008216649 -0.012172351 0.13274983 -348.00279 0 2128100 -348.00279 -348.00279 -0.010767504 -0.055295518 -0.014947037 0.037940042 -348.00279 0 2128200 -348.00279 -348.00279 -0.20777694 -0.24800419 -0.26567084 -0.10965581 -348.00279 0 2128300 -348.00279 -348.00279 0.023148036 -0.069863627 -0.081268463 0.2205762 -348.00279 0 2128400 -348.00279 -348.00279 -0.062228442 -0.062538588 -0.057919645 -0.066227094 -348.00279 0 2128500 -348.00279 -348.00279 -0.070096361 -0.11170571 -0.11809902 0.019515648 -348.00279 0 2128600 -348.00279 -348.00279 -0.040480018 -0.075147562 -0.082010383 0.03571789 -348.00279 0 2128700 -348.00279 -348.00279 -0.079551207 -0.078237187 -0.076394725 -0.084021709 -348.00279 0 2128800 -348.00279 -348.00279 0.0039967356 0.0097818745 0.012294112 -0.01008578 -348.00279 0 2128900 -348.00279 -348.00279 -0.00025823478 -0.00017431684 0.00092221752 -0.001522605 -348.00279 0 2128987 -348.00279 -348.00279 -0.0023457127 -0.0008068784 -0.0060086026 -0.00022165714 -348.00279 0 Loop time of 69.0664 on 1 procs for 2009 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 = -347.994791471 -348.00278875 -348.00278875 Force two-norm initial, final = 1.52517 7.73812e-06 Force max component initial, final = 1.41241 7.35647e-06 Final line search alpha, max atom move = 1 7.35647e-06 Iterations, force evaluations = 2009 4018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.684 | 63.684 | 63.684 | 0.0 | 92.21 Neigh | 0.79826 | 0.79826 | 0.79826 | 0.0 | 1.16 Comm | 1.152 | 1.152 | 1.152 | 0.0 | 1.67 Output | 0.0012426 | 0.0012426 | 0.0012426 | 0.0 | 0.00 Modify | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.03 Other | | 3.41 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52193 ave 52193 max 52193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52193 Ave neighs/atom = 449.94 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 : 2128987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128987 -347.81107 -347.81107 318.19372 -111.53835 -264.9856 1331.1051 -347.81107 0 2129000 -347.81954 -347.81954 -7.2495526 14.715413 -24.20443 -12.259642 -347.81954 0 2129100 -347.82124 -347.82124 13.209627 15.14261 -7.8630714 32.349343 -347.82124 0 2129200 -347.82128 -347.82128 0.42564245 0.079868701 -0.047288456 1.2443471 -347.82128 0 2129300 -347.82128 -347.82128 -0.60124758 0.16508804 -1.0647784 -0.90405237 -347.82128 0 2129400 -347.82128 -347.82128 -0.2439299 -0.1490258 0.25318031 -0.83594422 -347.82128 0 2129500 -347.82128 -347.82128 -0.2037317 -0.30956024 -0.14624424 -0.15539063 -347.82128 0 2129600 -347.82128 -347.82128 0.017069487 -0.052775767 0.0077395754 0.096244652 -347.82128 0 2129700 -347.82128 -347.82128 -0.002868212 0.002536197 -0.020166038 0.0090252052 -347.82128 0 2129800 -347.82128 -347.82128 -0.0047154508 -0.035790568 -0.013645695 0.035289911 -347.82128 0 2129900 -347.82128 -347.82128 -0.0012627665 -0.018591039 0.0020586224 0.012744117 -347.82128 0 2129904 -347.82128 -347.82128 -0.0039149288 -0.0058733882 0.0054251511 -0.011296549 -347.82128 0 Loop time of 32.6277 on 1 procs for 917 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 = -347.81107138 -347.821283232 -347.821283232 Force two-norm initial, final = 1.73328 2.33132e-05 Force max component initial, final = 1.62946 1.38254e-05 Final line search alpha, max atom move = 1 1.38254e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.256 | 29.256 | 29.256 | 0.0 | 89.67 Neigh | 1.314 | 1.314 | 1.314 | 0.0 | 4.03 Comm | 0.5495 | 0.5495 | 0.5495 | 0.0 | 1.68 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021412 | 0.0021412 | 0.0021412 | 0.0 | 0.01 Other | | 1.506 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7650 ave 7650 max 7650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129904 -347.61937 -347.61937 338.5631 -205.39762 -209.99871 1431.0856 -347.61937 0 2130000 -347.6307 -347.6307 -1.3791099 -4.3190802 -7.2095469 7.3912976 -347.6307 0 2130100 -347.63075 -347.63075 -0.11971151 0.78789708 -0.28940842 -0.85762319 -347.63075 0 2130200 -347.63075 -347.63075 0.3931545 -1.0030194 1.3871635 0.79531934 -347.63075 0 2130300 -347.63075 -347.63075 0.078197584 0.056075901 -0.14948988 0.32800674 -347.63075 0 2130400 -347.63075 -347.63075 -0.083256766 -0.082721887 -0.11331225 -0.053736164 -347.63075 0 2130500 -347.63075 -347.63075 -0.038517703 -0.063179028 -0.059785272 0.0074111895 -347.63075 0 2130600 -347.63075 -347.63075 0.018273807 0.015590797 0.015249614 0.02398101 -347.63075 0 2130621 -347.63075 -347.63075 -0.00014286326 0.0017882253 0.0020748196 -0.0042916347 -347.63075 0 Loop time of 24.239 on 1 procs for 717 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.619368561 -347.630748637 -347.630748637 Force two-norm initial, final = 1.85859 6.89362e-06 Force max component initial, final = 1.75244 5.25424e-06 Final line search alpha, max atom move = 1 5.25424e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.768 | 21.768 | 21.768 | 0.0 | 89.81 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 4.36 Comm | 0.44235 | 0.44235 | 0.44235 | 0.0 | 1.82 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 0.9701 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7660 ave 7660 max 7660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52025 ave 52025 max 52025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52025 Ave neighs/atom = 448.491 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 : 2130621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130621 -347.42966 -347.42966 340.56794 -272.51516 -162.82107 1457.0401 -347.42966 0 2130700 -347.44089 -347.44089 -0.73544665 0.82728823 -5.0130936 1.9794654 -347.44089 0 2130800 -347.44107 -347.44107 -0.13658156 8.5683291 -4.7649009 -4.213173 -347.44107 0 2130900 -347.44107 -347.44107 -0.44442642 -1.3286919 0.23075716 -0.23534453 -347.44107 0 2131000 -347.44107 -347.44107 -0.53078158 -1.2023166 -0.080248329 -0.3097798 -347.44107 0 2131100 -347.44107 -347.44107 -0.29649336 -0.23905856 -0.40150876 -0.24891276 -347.44107 0 2131200 -347.44107 -347.44107 0.039839677 0.041780683 -0.0028479059 0.080586255 -347.44107 0 2131300 -347.44107 -347.44107 -0.0015811654 -0.0026749881 -0.0017676648 -0.00030084334 -347.44107 0 2131362 -347.44107 -347.44107 2.2207911e-05 0.00071445366 0.00078327145 -0.0014311014 -347.44107 0 Loop time of 25.2266 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.429663892 -347.441072691 -347.441072691 Force two-norm initial, final = 1.89555 2.37588e-06 Force max component initial, final = 1.78489 1.7528e-06 Final line search alpha, max atom move = 1 1.7528e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.319 | 22.319 | 22.319 | 0.0 | 88.48 Neigh | 1.2335 | 1.2335 | 1.2335 | 0.0 | 4.89 Comm | 0.46323 | 0.46323 | 0.46323 | 0.0 | 1.84 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022072 | 0.022072 | 0.022072 | 0.0 | 0.09 Other | | 1.188 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 125 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 : 2131362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131362 -347.24977 -347.24977 326.90007 -308.04613 -123.36654 1412.1129 -347.24977 0 2131400 -347.25966 -347.25966 105.03808 -57.893453 234.35302 138.65468 -347.25966 0 2131500 -347.26022 -347.26022 -4.4912943 -7.3401142 4.4830679 -10.616836 -347.26022 0 2131600 -347.26023 -347.26023 -0.69476689 -1.6936052 -0.49026033 0.099564804 -347.26023 0 2131700 -347.26023 -347.26023 0.10938974 0.92685983 -1.0072807 0.40859011 -347.26023 0 2131800 -347.26023 -347.26023 0.13771056 0.019592954 0.47740963 -0.083870893 -347.26023 0 2131900 -347.26023 -347.26023 0.090854905 -0.039311486 0.18820513 0.12367107 -347.26023 0 2132000 -347.26023 -347.26023 0.0078422573 0.014622286 -0.0040902708 0.012994757 -347.26023 0 2132064 -347.26023 -347.26023 -0.00038140388 -0.0010706356 0.00032252744 -0.00039610352 -347.26023 0 Loop time of 24.1154 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.249765022 -347.260234811 -347.260234811 Force two-norm initial, final = 1.84271 1.81144e-06 Force max component initial, final = 1.73054 1.31285e-06 Final line search alpha, max atom move = 1 1.31285e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.594 | 21.594 | 21.594 | 0.0 | 89.54 Neigh | 1.0272 | 1.0272 | 1.0272 | 0.0 | 4.26 Comm | 0.36625 | 0.36625 | 0.36625 | 0.0 | 1.52 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0015929 | 0.0015929 | 0.0015929 | 0.0 | 0.01 Other | | 1.126 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2132064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132064 -347.08527 -347.08527 302.49602 -316.84319 -91.879802 1316.2111 -347.08527 0 2132100 -347.09365 -347.09365 -5.1304384 -13.512958 -9.0610081 7.1826504 -347.09365 0 2132200 -347.09418 -347.09418 4.1618422 -3.3600928 7.1944971 8.6511223 -347.09418 0 2132300 -347.09419 -347.09419 4.2221429 8.6164337 0.069421784 3.9805731 -347.09419 0 2132400 -347.09419 -347.09419 0.31512198 0.9898077 0.3928885 -0.43733026 -347.09419 0 2132500 -347.09419 -347.09419 -0.087166117 0.14848892 -0.2801498 -0.12983747 -347.09419 0 2132578 -347.09419 -347.09419 0.05523532 0.041977542 0.057462819 0.066265598 -347.09419 0 Loop time of 17.5217 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 = -347.085274843 -347.094190111 -347.094190111 Force two-norm initial, final = 1.72258 0.000173507 Force max component initial, final = 1.61365 8.12302e-05 Final line search alpha, max atom move = 1 8.12302e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.598 | 15.598 | 15.598 | 0.0 | 89.02 Neigh | 0.88154 | 0.88154 | 0.88154 | 0.0 | 5.03 Comm | 0.20736 | 0.20736 | 0.20736 | 0.0 | 1.18 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.12 Other | | 0.8133 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 87 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2132578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132578 -346.94005 -346.94005 269.29318 -303.69971 -67.258571 1178.8378 -346.94005 0 2132600 -346.94633 -346.94633 -99.840437 -213.22359 -43.04104 -43.256677 -346.94633 0 2132700 -346.94709 -346.94709 -2.8801569 -7.2921262 -2.9171951 1.5688505 -346.94709 0 2132800 -346.9471 -346.9471 0.87569202 -1.4542664 -0.36076217 4.4421047 -346.9471 0 2132900 -346.9471 -346.9471 0.038500319 0.37306427 1.1912793 -1.4488427 -346.9471 0 2133000 -346.9471 -346.9471 0.21133215 0.2195889 0.29405957 0.12034799 -346.9471 0 2133100 -346.9471 -346.9471 -0.026791906 -0.16967157 -0.076032971 0.16532883 -346.9471 0 2133200 -346.9471 -346.9471 0.10226876 0.087547694 0.089757005 0.12950157 -346.9471 0 2133300 -346.9471 -346.9471 0.0043707064 -0.0045559291 0.0056662951 0.012001753 -346.9471 0 2133400 -346.9471 -346.9471 -0.0060043954 0.002773556 -0.0024460207 -0.018340721 -346.9471 0 2133500 -346.9471 -346.9471 -5.933836e-06 2.3347257e-06 0.00065924958 -0.00067938582 -346.9471 0 2133600 -346.9471 -346.9471 2.6180704e-05 9.5720555e-05 1.0227636e-05 -2.7406079e-05 -346.9471 0 2133698 -346.9471 -346.9471 5.8765771e-08 7.8481879e-07 8.050856e-07 -1.4136071e-06 -346.9471 0 Loop time of 36.9608 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.940049604 -346.947104192 -346.947104192 Force two-norm initial, final = 1.54693 2.26851e-09 Force max component initial, final = 1.44577 1.73354e-09 Final line search alpha, max atom move = 1 1.73354e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.033 | 34.033 | 34.033 | 0.0 | 92.08 Neigh | 0.77117 | 0.77117 | 0.77117 | 0.0 | 2.09 Comm | 0.59596 | 0.59596 | 0.59596 | 0.0 | 1.61 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.022843 | 0.022843 | 0.022843 | 0.0 | 0.06 Other | | 1.537 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 2133698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133698 -346.81661 -346.81661 231.73162 -271.61237 -46.990332 1013.7976 -346.81661 0 2133700 -346.81706 -346.81706 130.96058 231.75842 196.46168 -35.338366 -346.81706 0 2133800 -346.82169 -346.82169 31.654222 62.3956 -2.3411928 34.908259 -346.82169 0 2133900 -346.82176 -346.82176 7.8163323 16.696111 10.706142 -3.9532558 -346.82176 0 2134000 -346.82177 -346.82177 2.3226294 1.6747225 1.7634784 3.5296872 -346.82177 0 2134100 -346.82178 -346.82178 -0.049991733 0.65538509 -0.28100607 -0.52435422 -346.82178 0 2134200 -346.82178 -346.82178 -0.12081714 -0.11218203 -0.074692208 -0.1755772 -346.82178 0 2134300 -346.82178 -346.82178 -0.009020127 -0.014529299 -0.051507816 0.038976734 -346.82178 0 2134400 -346.82178 -346.82178 -0.010603545 -0.014710591 -0.0096095452 -0.0074904993 -346.82178 0 2134500 -346.82178 -346.82178 -4.8344824e-06 1.0822191e-06 1.1113898e-05 -2.6699564e-05 -346.82178 0 2134600 -346.82178 -346.82178 5.8525116e-09 1.4431235e-07 -6.2840664e-08 -6.3914151e-08 -346.82178 0 2134630 -346.82178 -346.82178 2.4653721e-08 4.4844963e-08 5.8034688e-08 -2.8918489e-08 -346.82178 0 Loop time of 32.3585 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.81660898 -346.821775607 -346.821775607 Force two-norm initial, final = 1.33247 9.7903e-11 Force max component initial, final = 1.24379 7.12173e-11 Final line search alpha, max atom move = 1 7.12173e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.394 | 28.394 | 28.394 | 0.0 | 87.75 Neigh | 2.0762 | 2.0762 | 2.0762 | 0.0 | 6.42 Comm | 0.5083 | 0.5083 | 0.5083 | 0.0 | 1.57 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0020854 | 0.0020854 | 0.0020854 | 0.0 | 0.01 Other | | 1.377 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51880 ave 51880 max 51880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51880 Ave neighs/atom = 447.241 Neighbor list builds = 212 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 : 2134630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134630 -346.71651 -346.71651 188.53427 -228.86187 -33.925875 828.39055 -346.71651 0 2134700 -346.71988 -346.71988 -0.39017789 17.950668 -4.0394813 -15.081721 -346.71988 0 2134800 -346.71995 -346.71995 2.6159991 3.6095972 -0.96479466 5.2031947 -346.71995 0 2134900 -346.71995 -346.71995 0.51834265 -1.2695058 1.1948499 1.6296838 -346.71995 0 2135000 -346.71995 -346.71995 0.23660861 0.32789642 0.45584565 -0.073916227 -346.71995 0 2135100 -346.71995 -346.71995 0.00061424775 0.0062901691 0.0032014011 -0.007648827 -346.71995 0 2135171 -346.71995 -346.71995 0.0058591706 0.016137372 0.0065152161 -0.0050750766 -346.71995 0 Loop time of 18.2645 on 1 procs for 541 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.716514566 -346.719948683 -346.719948683 Force two-norm initial, final = 1.09049 2.26991e-05 Force max component initial, final = 1.01663 1.98114e-05 Final line search alpha, max atom move = 1 1.98114e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.501 | 16.501 | 16.501 | 0.0 | 90.35 Neigh | 0.75253 | 0.75253 | 0.75253 | 0.0 | 4.12 Comm | 0.20857 | 0.20857 | 0.20857 | 0.0 | 1.14 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.8007 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2135171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135171 -346.6407 -346.6407 143.16369 -177.73253 -22.906586 630.13019 -346.6407 0 2135200 -346.64255 -346.64255 -8.3190646 2.9784139 -12.362507 -15.573101 -346.64255 0 2135300 -346.64268 -346.64268 1.7612346 10.886324 -4.9676246 -0.63499562 -346.64268 0 2135400 -346.64269 -346.64269 -1.2396566 -3.2328061 2.4876214 -2.9737852 -346.64269 0 2135500 -346.64269 -346.64269 -0.41227566 -1.6309248 -0.815101 1.2091989 -346.64269 0 2135600 -346.64269 -346.64269 0.23400725 -0.033013087 -0.82656389 1.5615987 -346.64269 0 2135700 -346.64269 -346.64269 -0.04847428 -0.010476676 -0.03170118 -0.10324498 -346.64269 0 2135800 -346.64269 -346.64269 -0.014486087 0.018501771 -0.027185072 -0.03477496 -346.64269 0 2135900 -346.64269 -346.64269 0.0019588401 0.0022319953 0.0021180682 0.0015264569 -346.64269 0 2136000 -346.64269 -346.64269 9.536811e-08 7.6280174e-07 -6.6171808e-07 1.8502067e-07 -346.64269 0 2136091 -346.64269 -346.64269 1.1126722e-09 2.0009561e-08 -3.1267414e-09 -1.3544803e-08 -346.64269 0 Loop time of 30.8906 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.64069697 -346.642687776 -346.642687776 Force two-norm initial, final = 0.830492 3.10102e-11 Force max component initial, final = 0.77351 2.45692e-11 Final line search alpha, max atom move = 1 2.45692e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.286 | 28.286 | 28.286 | 0.0 | 91.57 Neigh | 0.93695 | 0.93695 | 0.93695 | 0.0 | 3.03 Comm | 0.53266 | 0.53266 | 0.53266 | 0.0 | 1.72 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.07 Other | | 1.112 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2136091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136091 -346.58967 -346.58967 95.496753 -124.81931 -13.476874 424.78644 -346.58967 0 2136100 -346.59039 -346.59039 -29.41234 10.101896 7.8861179 -106.22503 -346.59039 0 2136200 -346.59058 -346.59058 2.8168258 1.8087907 3.1797444 3.4619424 -346.59058 0 2136300 -346.59058 -346.59058 -2.8206212 -1.87362 -3.6159016 -2.972342 -346.59058 0 2136400 -346.59058 -346.59058 0.19866817 -0.38002067 0.036408661 0.93961652 -346.59058 0 2136500 -346.59058 -346.59058 -0.059046889 -0.26790952 -0.031166812 0.12193567 -346.59058 0 2136600 -346.59058 -346.59058 0.009551293 0.0054033117 0.0092540624 0.013996505 -346.59058 0 2136700 -346.59058 -346.59058 0.00075572108 0.0014935918 0.002814129 -0.0020405575 -346.59058 0 2136770 -346.59058 -346.59058 0.00072684114 0.001191987 0.0014913696 -0.0005028332 -346.59058 0 Loop time of 22.4302 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.589667811 -346.59058319 -346.59058319 Force two-norm initial, final = 0.561513 5.18744e-06 Force max component initial, final = 0.521544 1.83126e-06 Final line search alpha, max atom move = 1 1.83126e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 91.96 Neigh | 0.43356 | 0.43356 | 0.43356 | 0.0 | 1.93 Comm | 0.32735 | 0.32735 | 0.32735 | 0.0 | 1.46 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.01 Other | | 1.041 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51727 ave 51727 max 51727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51727 Ave neighs/atom = 445.922 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 : 2136770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136770 -346.5637 -346.5637 49.135654 -64.635722 -5.8163712 217.85906 -346.5637 0 2136800 -346.56393 -346.56393 24.933279 24.534788 27.180779 23.08427 -346.56393 0 2136900 -346.56395 -346.56395 -0.053416479 -0.2924802 0.47709774 -0.34486698 -346.56395 0 2137000 -346.56395 -346.56395 -0.05957464 1.4579934 -0.69229221 -0.9444251 -346.56395 0 2137100 -346.56395 -346.56395 -0.16557492 -0.51303571 0.77094139 -0.75463045 -346.56395 0 2137200 -346.56395 -346.56395 0.068601554 0.040882809 0.11911605 0.045805806 -346.56395 0 2137300 -346.56395 -346.56395 0.021337915 -0.16610175 0.098346419 0.13176907 -346.56395 0 2137335 -346.56395 -346.56395 0.0072710086 0.0029602867 -0.038442775 0.057295515 -346.56395 0 Loop time of 18.5483 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.563699289 -346.563952075 -346.563952075 Force two-norm initial, final = 0.2885 0.000106658 Force max component initial, final = 0.267519 7.03549e-05 Final line search alpha, max atom move = 1 7.03549e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.445 | 17.445 | 17.445 | 0.0 | 94.05 Neigh | 0.18449 | 0.18449 | 0.18449 | 0.0 | 0.99 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 1.04 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.7237 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 2137335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137335 -346.5629 -346.5629 2.6755913 -2.818171 1.139864 9.705081 -346.5629 0 2137400 -346.56292 -346.56292 0.43879348 0.8568902 0.44931717 0.010173061 -346.56292 0 2137500 -346.56292 -346.56292 -0.85103211 -0.078365882 -0.90156678 -1.5731637 -346.56292 0 2137600 -346.56292 -346.56292 -0.22225059 -0.64704378 -0.12048934 0.10078136 -346.56292 0 2137700 -346.56292 -346.56292 -0.049746367 0.058109334 -0.081706126 -0.12564231 -346.56292 0 2137800 -346.56292 -346.56292 -0.20159486 -0.069602289 -0.42073979 -0.1144425 -346.56292 0 2137900 -346.56292 -346.56292 0.048895115 0.045419851 0.051803491 0.049462004 -346.56292 0 2138000 -346.56292 -346.56292 -0.0020123353 0.00227221 -0.010161093 0.0018518766 -346.56292 0 2138100 -346.56292 -346.56292 -7.8457878e-06 -2.001064e-05 2.7202782e-06 -6.2470021e-06 -346.56292 0 2138197 -346.56292 -346.56292 -3.767967e-09 2.5054315e-08 -4.1506262e-08 5.1480461e-09 -346.56292 0 Loop time of 27.8251 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.562901071 -346.562918846 -346.562918846 Force two-norm initial, final = 0.0228802 6.59267e-11 Force max component initial, final = 0.0119181 5.0971e-11 Final line search alpha, max atom move = 1 5.0971e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.94 | 25.94 | 25.94 | 0.0 | 93.22 Neigh | 0.049316 | 0.049316 | 0.049316 | 0.0 | 0.18 Comm | 0.39895 | 0.39895 | 0.39895 | 0.0 | 1.43 Output | 0.020674 | 0.020674 | 0.020674 | 0.0 | 0.07 Modify | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.01 Other | | 1.415 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 : 2138197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138197 -346.58727 -346.58727 -43.918382 57.555533 7.4371103 -196.74779 -346.58727 0 2138200 -346.58731 -346.58731 7.6095717 -160.35193 9.2972695 173.88338 -346.58731 0 2138300 -346.58748 -346.58748 2.1215002 2.1692732 3.0239771 1.1712502 -346.58748 0 2138400 -346.58748 -346.58748 1.0179885 1.6695687 0.62081275 0.763584 -346.58748 0 2138500 -346.58748 -346.58748 -0.43646115 -0.53940203 -0.3878169 -0.38216452 -346.58748 0 2138600 -346.58748 -346.58748 0.081004731 0.068455982 0.29480983 -0.12025162 -346.58748 0 2138700 -346.58748 -346.58748 -0.011532197 -0.012938599 -0.015871138 -0.0057868556 -346.58748 0 2138800 -346.58748 -346.58748 0.00030089445 -0.00024534325 0.00037771174 0.00077031485 -346.58748 0 2138900 -346.58748 -346.58748 2.6935891e-05 5.0139165e-05 4.8673977e-05 -1.8005469e-05 -346.58748 0 2139000 -346.58748 -346.58748 -1.2765759e-08 1.6841143e-08 -8.3479967e-08 2.8341546e-08 -346.58748 0 2139005 -346.58748 -346.58748 -1.5580625e-08 -1.2771373e-08 -6.3484008e-09 -2.76221e-08 -346.58748 0 Loop time of 26.4318 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.587270823 -346.587484786 -346.587484786 Force two-norm initial, final = 0.260496 5.50905e-11 Force max component initial, final = 0.241613 3.39212e-11 Final line search alpha, max atom move = 1 3.39212e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.606 | 24.606 | 24.606 | 0.0 | 93.09 Neigh | 0.2999 | 0.2999 | 0.2999 | 0.0 | 1.13 Comm | 0.36517 | 0.36517 | 0.36517 | 0.0 | 1.38 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0017099 | 0.0017099 | 0.0017099 | 0.0 | 0.01 Other | | 1.158 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 2139005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139005 -346.63666 -346.63666 -89.51277 114.36662 13.041563 -395.9465 -346.63666 0 2139100 -346.63748 -346.63748 0.58998354 -8.0183734 9.7032649 0.085059143 -346.63748 0 2139200 -346.63749 -346.63749 1.800615 0.94420846 0.89041288 3.5672237 -346.63749 0 2139300 -346.63749 -346.63749 1.0457704 0.15143723 0.60872323 2.3771509 -346.63749 0 2139400 -346.63749 -346.63749 -0.04514449 -0.28568568 1.2543024 -1.1040502 -346.63749 0 2139500 -346.63749 -346.63749 0.065380647 0.10832753 0.0084216197 0.079392786 -346.63749 0 2139600 -346.63749 -346.63749 -0.10098183 -0.12151866 -0.084320695 -0.097106134 -346.63749 0 2139688 -346.63749 -346.63749 0.000877961 0.0025707712 0.00045612981 -0.00039301796 -346.63749 0 Loop time of 23.0264 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.636662275 -346.637489493 -346.637489493 Force two-norm initial, final = 0.522737 6.70448e-06 Force max component initial, final = 0.486205 3.15623e-06 Final line search alpha, max atom move = 1 3.15623e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.642 | 20.642 | 20.642 | 0.0 | 89.65 Neigh | 0.95772 | 0.95772 | 0.95772 | 0.0 | 4.16 Comm | 0.46335 | 0.46335 | 0.46335 | 0.0 | 2.01 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.9614 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 101 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139688 -346.71083 -346.71083 -133.04101 167.58968 20.580413 -587.29312 -346.71083 0 2139700 -346.71232 -346.71232 55.64691 86.208286 64.207979 16.524465 -346.71232 0 2139800 -346.71265 -346.71265 3.7288056 4.7486673 24.887329 -18.449579 -346.71265 0 2139900 -346.71266 -346.71266 -1.2612762 -0.4129647 -1.9838013 -1.3870626 -346.71266 0 2140000 -346.71266 -346.71266 -1.3650277 1.1370307 -2.7501316 -2.4819823 -346.71266 0 2140100 -346.71266 -346.71266 0.40127259 0.50447918 -0.10948692 0.80882553 -346.71266 0 2140200 -346.71266 -346.71266 0.072632373 0.073668604 0.098934973 0.045293542 -346.71266 0 2140300 -346.71266 -346.71266 0.00083534951 0.0012387386 0.002047513 -0.00078020303 -346.71266 0 2140400 -346.71266 -346.71266 -0.00016919723 -0.00020610619 -0.0001342127 -0.0001672728 -346.71266 0 2140500 -346.71266 -346.71266 4.8312531e-08 -2.3129948e-08 9.5435454e-08 7.2632086e-08 -346.71266 0 2140600 -346.71266 -346.71266 7.7310741e-09 8.4480662e-09 1.7722615e-08 -2.9774587e-09 -346.71266 0 2140619 -346.71266 -346.71266 -1.3759193e-09 -5.5725802e-10 -1.5247119e-09 -2.045788e-09 -346.71266 0 Loop time of 30.7928 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.710828217 -346.712656626 -346.712656626 Force two-norm initial, final = 0.774533 3.66273e-12 Force max component initial, final = 0.721078 2.5119e-12 Final line search alpha, max atom move = 1 2.5119e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.25 | 28.25 | 28.25 | 0.0 | 91.74 Neigh | 0.68895 | 0.68895 | 0.68895 | 0.0 | 2.24 Comm | 0.52953 | 0.52953 | 0.52953 | 0.0 | 1.72 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.01 Other | | 1.322 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51892 ave 51892 max 51892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51892 Ave neighs/atom = 447.345 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140619 -346.80929 -346.80929 -175.50146 210.89316 30.290786 -767.68833 -346.80929 0 2140700 -346.81243 -346.81243 -12.613192 -10.090912 -11.09935 -16.649314 -346.81243 0 2140800 -346.81246 -346.81246 0.57927868 0.65709756 -0.89677202 1.9775105 -346.81246 0 2140900 -346.81246 -346.81246 -0.30058731 0.62997025 -0.014238763 -1.5174934 -346.81246 0 2141000 -346.81246 -346.81246 0.26543808 0.22292396 0.32462093 0.24876934 -346.81246 0 2141100 -346.81246 -346.81246 0.18339396 0.20993122 0.19401019 0.14624046 -346.81246 0 2141200 -346.81246 -346.81246 -0.32021452 -0.22893463 -0.25109191 -0.48061703 -346.81246 0 2141300 -346.81246 -346.81246 0.027297024 0.098174632 0.089994902 -0.10627846 -346.81246 0 2141400 -346.81246 -346.81246 0.018390503 0.024768134 0.022692591 0.0077107841 -346.81246 0 2141500 -346.81246 -346.81246 0.0085801192 0.007814188 0.011090133 0.0068360364 -346.81246 0 2141529 -346.81246 -346.81246 -0.014860578 -0.013232506 -0.019213386 -0.012135843 -346.81246 0 Loop time of 30.0033 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.809291023 -346.812460001 -346.812460001 Force two-norm initial, final = 1.00997 4.54934e-05 Force max component initial, final = 0.942388 2.35811e-05 Final line search alpha, max atom move = 1 2.35811e-05 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.528 | 27.528 | 27.528 | 0.0 | 91.75 Neigh | 0.66964 | 0.66964 | 0.66964 | 0.0 | 2.23 Comm | 0.53563 | 0.53563 | 0.53563 | 0.0 | 1.79 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0020447 | 0.0020447 | 0.0020447 | 0.0 | 0.01 Other | | 1.267 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2141529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141529 -346.93112 -346.93112 -214.91107 248.50667 40.147406 -933.38728 -346.93112 0 2141600 -346.93582 -346.93582 28.401889 44.154092 40.404858 0.64671708 -346.93582 0 2141700 -346.93589 -346.93589 -1.5917923 0.48131769 -4.4937284 -0.76296634 -346.93589 0 2141800 -346.93589 -346.93589 -1.351576 -2.9544421 -0.75084817 -0.34943777 -346.93589 0 2141900 -346.93589 -346.93589 2.2670475 0.35756985 4.830906 1.6126666 -346.93589 0 2142000 -346.93589 -346.93589 0.0096754215 -0.11726305 0.28536176 -0.13907244 -346.93589 0 2142100 -346.93589 -346.93589 -0.023701824 -0.030482873 -0.07008299 0.02946039 -346.93589 0 2142200 -346.93589 -346.93589 0.0010892727 -0.0008230585 0.0012410607 0.002849816 -346.93589 0 2142300 -346.93589 -346.93589 4.8296706e-05 3.7646992e-05 5.5095519e-05 5.2147605e-05 -346.93589 0 2142400 -346.93589 -346.93589 1.9177091e-08 -1.735793e-09 6.4996192e-09 5.2767448e-08 -346.93589 0 2142478 -346.93589 -346.93589 1.194876e-08 1.2193635e-08 1.029604e-09 2.2623042e-08 -346.93589 0 Loop time of 31.6203 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.931120593 -346.935892716 -346.935892716 Force two-norm initial, final = 1.22577 3.27206e-11 Force max component initial, final = 1.14551 2.77662e-11 Final line search alpha, max atom move = 1 2.77662e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.151 | 29.151 | 29.151 | 0.0 | 92.19 Neigh | 0.61317 | 0.61317 | 0.61317 | 0.0 | 1.94 Comm | 0.42713 | 0.42713 | 0.42713 | 0.0 | 1.35 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.018375 | 0.018375 | 0.018375 | 0.0 | 0.06 Other | | 1.41 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2142478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142478 -347.07475 -347.07475 -248.07618 275.48613 58.092684 -1077.8074 -347.07475 0 2142500 -347.08046 -347.08046 -25.565081 44.852622 -67.099452 -54.448412 -347.08046 0 2142600 -347.08123 -347.08123 1.8304616 -9.5240287 2.0596895 12.955724 -347.08123 0 2142700 -347.08126 -347.08126 2.6445951 1.0959796 2.4154034 4.4224024 -347.08126 0 2142800 -347.08126 -347.08126 -0.085788898 -0.12733877 -0.15315 0.023122075 -347.08126 0 2142900 -347.08126 -347.08126 0.33006179 0.5033795 -0.022333908 0.50913977 -347.08126 0 2143000 -347.08126 -347.08126 -0.072579781 -0.12982951 -0.016496157 -0.071413679 -347.08126 0 2143100 -347.08126 -347.08126 0.0011777065 -0.00014623197 0.00086222284 0.0028171287 -347.08126 0 2143200 -347.08126 -347.08126 4.2428843e-06 0.00061798886 -0.00059884874 -6.4114667e-06 -347.08126 0 2143300 -347.08126 -347.08126 2.4711027e-07 1.865096e-07 1.7197693e-07 3.8284429e-07 -347.08126 0 2143400 -347.08126 -347.08126 -3.4695183e-09 2.585423e-09 -8.960272e-09 -4.0337057e-09 -347.08126 0 2143476 -347.08126 -347.08126 1.606537e-08 1.0110466e-08 1.6848711e-08 2.1236932e-08 -347.08126 0 Loop time of 33.5815 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.074751758 -347.081258382 -347.081258382 Force two-norm initial, final = 1.41293 3.55798e-11 Force max component initial, final = 1.32235 2.60578e-11 Final line search alpha, max atom move = 1 2.60578e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.175 | 30.175 | 30.175 | 0.0 | 89.86 Neigh | 1.2037 | 1.2037 | 1.2037 | 0.0 | 3.58 Comm | 0.71715 | 0.71715 | 0.71715 | 0.0 | 2.14 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0022361 | 0.0022361 | 0.0022361 | 0.0 | 0.01 Other | | 1.483 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 2143476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143476 -347.23765 -347.23765 -275.57125 286.38661 81.643189 -1194.7436 -347.23765 0 2143500 -347.24491 -347.24491 124.78395 -44.371118 120.78931 297.93367 -347.24491 0 2143600 -347.24584 -347.24584 -1.4491065 3.0106628 -7.3219467 -0.036035554 -347.24584 0 2143700 -347.24585 -347.24585 0.34357144 -3.021936 2.1329 1.9197503 -347.24585 0 2143800 -347.24585 -347.24585 -0.36731693 -2.8823152 -0.15717588 1.9375403 -347.24585 0 2143900 -347.24585 -347.24585 -0.34492173 -0.93166198 -0.020113065 -0.082990155 -347.24585 0 2143987 -347.24585 -347.24585 0.019690592 0.028618396 0.018491402 0.011961977 -347.24585 0 Loop time of 17.5237 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.237646419 -347.245849954 -347.245849954 Force two-norm initial, final = 1.56251 6.06969e-05 Force max component initial, final = 1.46532 3.508e-05 Final line search alpha, max atom move = 1 3.508e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.82 | 15.82 | 15.82 | 0.0 | 90.28 Neigh | 0.77141 | 0.77141 | 0.77141 | 0.0 | 4.40 Comm | 0.26822 | 0.26822 | 0.26822 | 0.0 | 1.53 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.01 Other | | 0.6624 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51937 ave 51937 max 51937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51937 Ave neighs/atom = 447.733 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 : 2143987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143987 -347.41597 -347.41597 -295.53217 278.60277 110.61196 -1275.8113 -347.41597 0 2144000 -347.4237 -347.4237 -30.706504 -117.58083 -44.196031 69.657344 -347.4237 0 2144100 -347.42551 -347.42551 -56.106543 -101.79397 -143.03826 76.5126 -347.42551 0 2144200 -347.4256 -347.4256 1.392983 0.91768509 1.6594633 1.6018005 -347.4256 0 2144300 -347.4256 -347.4256 -2.1523019 -3.4987862 -2.0863145 -0.87180486 -347.4256 0 2144400 -347.4256 -347.4256 0.50893926 0.20767624 0.62734067 0.69180086 -347.4256 0 2144500 -347.42561 -347.42561 0.33761958 -0.096033894 0.36770869 0.74118394 -347.42561 0 2144600 -347.42561 -347.42561 -0.0064124775 -0.0057157813 -0.011935882 -0.0015857693 -347.42561 0 2144678 -347.42561 -347.42561 -0.014220996 0.0032102431 -0.0175398 -0.028333432 -347.42561 0 Loop time of 23.726 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.415974501 -347.425605084 -347.425605084 Force two-norm initial, final = 1.66415 4.12357e-05 Force max component initial, final = 1.56416 3.47424e-05 Final line search alpha, max atom move = 1 3.47424e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.337 | 21.337 | 21.337 | 0.0 | 89.93 Neigh | 1.1067 | 1.1067 | 1.1067 | 0.0 | 4.66 Comm | 0.3411 | 0.3411 | 0.3411 | 0.0 | 1.44 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.9394 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51953 ave 51953 max 51953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51953 Ave neighs/atom = 447.871 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 : 2144678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144678 -347.60419 -347.60419 -306.24397 248.57219 145.94158 -1313.2457 -347.60419 0 2144700 -347.61306 -347.61306 115.0629 93.235171 188.6539 63.299647 -347.61306 0 2144800 -347.61465 -347.61465 -16.174437 -4.5518874 -10.353187 -33.618238 -347.61465 0 2144900 -347.61471 -347.61471 -1.8093762 -2.1220771 -5.3840788 2.0780272 -347.61471 0 2145000 -347.61471 -347.61471 0.13681498 -0.47907756 -0.78790917 1.6774317 -347.61471 0 2145100 -347.61471 -347.61471 -0.20683446 0.70715804 -0.17637482 -1.1512866 -347.61471 0 2145200 -347.61471 -347.61471 -0.06494371 -0.58568933 -0.070123702 0.4609819 -347.61471 0 2145300 -347.61471 -347.61471 0.57111623 0.25662336 0.90506498 0.55166037 -347.61471 0 2145400 -347.61471 -347.61471 -0.23436503 -0.36316972 -0.63533153 0.29540617 -347.61471 0 2145500 -347.61471 -347.61471 0.032402991 0.087359597 -0.19792363 0.207773 -347.61471 0 2145600 -347.61471 -347.61471 0.038867614 0.042146631 0.023457 0.050999212 -347.61471 0 2145669 -347.61471 -347.61471 0.0025872271 0.0060402257 0.010196868 -0.0084754126 -347.61471 0 Loop time of 33.5087 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.60419062 -347.61471248 -347.61471248 Force two-norm initial, final = 1.70847 2.44396e-05 Force max component initial, final = 1.60943 1.24921e-05 Final line search alpha, max atom move = 1 1.24921e-05 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.915 | 29.915 | 29.915 | 0.0 | 89.28 Neigh | 1.5139 | 1.5139 | 1.5139 | 0.0 | 4.52 Comm | 0.65023 | 0.65023 | 0.65023 | 0.0 | 1.94 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.018497 | 0.018497 | 0.018497 | 0.0 | 0.06 Other | | 1.41 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 157 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 : 2145669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145669 -347.79478 -347.79478 -305.14704 193.45677 188.53755 -1297.4354 -347.79478 0 2145700 -347.80384 -347.80384 -81.891902 94.206212 -93.062992 -246.81893 -347.80384 0 2145800 -347.80516 -347.80516 7.6919834 31.047103 19.187128 -27.158281 -347.80516 0 2145900 -347.80534 -347.80534 -0.91755848 -3.9864508 -10.829362 12.063137 -347.80534 0 2146000 -347.80534 -347.80534 2.305362 2.1643859 5.9202252 -1.168525 -347.80534 0 2146100 -347.80535 -347.80535 0.011974085 -2.8999188 0.65916064 2.2766804 -347.80535 0 2146200 -347.80535 -347.80535 0.39966305 0.083565603 0.59475687 0.52066669 -347.80535 0 2146300 -347.80535 -347.80535 0.10597141 -0.052293956 0.16757002 0.20263818 -347.80535 0 2146400 -347.80535 -347.80535 -0.010793444 -0.0011425724 -0.011947669 -0.019290091 -347.80535 0 2146500 -347.80535 -347.80535 0.030843991 0.015440267 0.029170583 0.047921122 -347.80535 0 2146600 -347.80535 -347.80535 0.016101182 0.016993817 0.022007042 0.0093026872 -347.80535 0 2146700 -347.80535 -347.80535 -0.0040711273 -0.010192691 -0.0054405333 0.0034198429 -347.80535 0 2146800 -347.80535 -347.80535 -0.00086954541 0.0036216496 -0.0038024653 -0.0024278206 -347.80535 0 2146900 -347.80535 -347.80535 0.0001195255 0.00096620615 -0.00098783343 0.00038020379 -347.80535 0 2147000 -347.80535 -347.80535 -2.3336894e-05 8.6598503e-06 -4.5186825e-05 -3.3483708e-05 -347.80535 0 2147100 -347.80535 -347.80535 -5.3846455e-05 -5.1780648e-05 -5.5324241e-05 -5.4434475e-05 -347.80535 0 2147200 -347.80535 -347.80535 8.8805328e-08 1.3006592e-07 6.8781633e-08 6.7568433e-08 -347.80535 0 2147251 -347.80535 -347.80535 -1.2857181e-08 4.8661458e-08 -5.7135522e-08 -3.0097478e-08 -347.80535 0 Loop time of 53.6861 on 1 procs for 1582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -347.794779028 -347.805345335 -347.805345335 Force two-norm initial, final = 1.68516 1.0031e-10 Force max component initial, final = 1.58942 6.99669e-11 Final line search alpha, max atom move = 1 6.99669e-11 Iterations, force evaluations = 1582 3164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.111 | 48.111 | 48.111 | 0.0 | 89.62 Neigh | 2.2387 | 2.2387 | 2.2387 | 0.0 | 4.17 Comm | 0.99465 | 0.99465 | 0.99465 | 0.0 | 1.85 Output | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.00 Modify | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.04 Other | | 2.321 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7641 ave 7641 max 7641 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 = 239 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147251 -347.97814 -347.97814 -291.44318 110.16677 237.95512 -1222.4514 -347.97814 0 2147300 -347.98727 -347.98727 -10.433591 -7.8914112 -7.9788806 -15.430481 -347.98727 0 2147400 -347.98775 -347.98775 1.8561256 -5.4409987 14.289137 -3.2797617 -347.98775 0 2147500 -347.98776 -347.98776 0.37237006 1.3420152 0.90756807 -1.1324731 -347.98776 0 2147600 -347.98776 -347.98776 0.0251248 0.22910945 -0.35532934 0.20159429 -347.98776 0 2147700 -347.98776 -347.98776 0.23043708 0.36731548 0.32342668 0.00056907976 -347.98776 0 2147800 -347.98776 -347.98776 -0.078447907 -0.029236992 -0.20005198 -0.0060547461 -347.98776 0 2147900 -347.98776 -347.98776 -0.075514175 0.093738089 0.16611738 -0.486398 -347.98776 0 2148000 -347.98776 -347.98776 0.26698999 0.3063046 0.30594987 0.18871551 -347.98776 0 2148100 -347.98776 -347.98776 -0.026781213 0.40800751 -0.6382955 0.14994436 -347.98776 0 2148200 -347.98776 -347.98776 0.11309585 -0.056348757 0.20091165 0.19472465 -347.98776 0 2148300 -347.98776 -347.98776 -0.058446644 -0.11952437 -0.14129284 0.085477274 -347.98776 0 2148400 -347.98776 -347.98776 0.033942557 0.0069031661 0.013870057 0.081054446 -347.98776 0 2148500 -347.98776 -347.98776 0.041038711 0.013379917 0.015385761 0.094350454 -347.98776 0 2148600 -347.98776 -347.98776 0.032066188 0.0096897197 0.010112344 0.076396499 -347.98776 0 2148700 -347.98776 -347.98776 -0.0018181156 0.0022227775 0.0032499673 -0.010927092 -347.98776 0 2148800 -347.98776 -347.98776 -0.0074965638 -0.004240544 -0.0036977624 -0.014551385 -347.98776 0 2148870 -347.98776 -347.98776 0.0044904444 0.00084232279 0.0002962871 0.012332723 -347.98776 0 Loop time of 55.9637 on 1 procs for 1619 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 = -347.978143249 -347.987756454 -347.987756454 Force two-norm initial, final = 1.59032 1.52704e-05 Force max component initial, final = 1.497 1.51059e-05 Final line search alpha, max atom move = 1 1.51059e-05 Iterations, force evaluations = 1619 3238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.621 | 51.621 | 51.621 | 0.0 | 92.24 Neigh | 1.134 | 1.134 | 1.134 | 0.0 | 2.03 Comm | 0.70804 | 0.70804 | 0.70804 | 0.0 | 1.27 Output | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.00 Modify | 0.023915 | 0.023915 | 0.023915 | 0.0 | 0.04 Other | | 2.476 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642 ave 7642 max 7642 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 = 112 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 : 2148870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148870 -348.14329 -348.14329 -257.54636 5.6481089 294.57411 -1072.8613 -348.14329 0 2148900 -348.15019 -348.15019 20.891404 -11.648787 36.018015 38.304984 -348.15019 0 2149000 -348.15094 -348.15094 3.4833542 17.685359 -1.6164562 -5.6188403 -348.15094 0 2149100 -348.15096 -348.15096 -0.22104795 0.61735535 -1.3526708 0.072171581 -348.15096 0 2149200 -348.15096 -348.15096 -0.17904735 0.47471415 -1.3730279 0.36117169 -348.15096 0 2149300 -348.15096 -348.15096 2.4225079 2.7089559 0.96912213 3.5894458 -348.15096 0 2149400 -348.15096 -348.15096 -0.02118375 -0.50582795 0.13762771 0.30464899 -348.15096 0 2149500 -348.15097 -348.15097 0.14991708 0.21116675 0.39718077 -0.15859629 -348.15097 0 2149600 -348.15097 -348.15097 0.00024896103 -0.0016879447 0.0070778326 -0.0046430048 -348.15097 0 2149700 -348.15097 -348.15097 0.032792431 0.0075929916 0.069169293 0.021615007 -348.15097 0 2149800 -348.15097 -348.15097 -0.006362682 -0.0061503373 -0.010417651 -0.0025200581 -348.15097 0 2149900 -348.15097 -348.15097 -0.0011637509 -0.0006881637 -0.00082097285 -0.0019821161 -348.15097 0 2150000 -348.15097 -348.15097 -2.3695464e-06 -2.684029e-06 -1.8460424e-06 -2.5785679e-06 -348.15097 0 2150100 -348.15097 -348.15097 7.8774447e-08 2.435508e-07 -1.3645113e-07 1.2922367e-07 -348.15097 0 2150177 -348.15097 -348.15097 1.6191819e-08 5.4709679e-08 1.5475646e-08 -2.1609868e-08 -348.15097 0 Loop time of 45.6096 on 1 procs for 1307 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 = -348.143291234 -348.150965038 -348.150965038 Force two-norm initial, final = 1.41514 7.51386e-11 Force max component initial, final = 1.31336 6.69486e-11 Final line search alpha, max atom move = 1 6.69486e-11 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.851 | 41.851 | 41.851 | 0.0 | 91.76 Neigh | 1.1903 | 1.1903 | 1.1903 | 0.0 | 2.61 Comm | 0.75101 | 0.75101 | 0.75101 | 0.0 | 1.65 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.019556 | 0.019556 | 0.019556 | 0.0 | 0.04 Other | | 1.797 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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 = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2150177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150177 -348.27914 -348.27914 -207.96989 -114.83925 354.55412 -863.62455 -348.27914 0 2150200 -348.28358 -348.28358 -121.74232 -178.93619 -14.057749 -172.23301 -348.28358 0 2150300 -348.28426 -348.28426 1.8760416 2.2711424 -4.450549 7.8075314 -348.28426 0 2150400 -348.28429 -348.28429 1.610291 -3.7054137 5.9552879 2.5809989 -348.28429 0 2150500 -348.28429 -348.28429 0.55151436 0.50474168 0.61070355 0.53909784 -348.28429 0 2150600 -348.28429 -348.28429 -0.073466249 0.031092592 -0.26726065 0.015769308 -348.28429 0 2150700 -348.28429 -348.28429 0.019078375 0.0021559212 -0.034575178 0.089654383 -348.28429 0 2150800 -348.28429 -348.28429 0.038043204 -0.0031564275 -0.0067512852 0.12403732 -348.28429 0 2150900 -348.28429 -348.28429 -0.021495921 -0.025584794 -0.031349192 -0.0075537752 -348.28429 0 2151000 -348.28429 -348.28429 0.00013015406 -0.00029457366 0.00071216412 -2.7128294e-05 -348.28429 0 2151100 -348.28429 -348.28429 5.4965146e-07 -8.3715469e-07 3.139147e-07 2.1721944e-06 -348.28429 0 2151200 -348.28429 -348.28429 -6.3706609e-08 -4.0212934e-07 1.8492953e-07 2.6079979e-08 -348.28429 0 2151282 -348.28429 -348.28429 2.6326443e-08 1.2908979e-08 -1.0535645e-08 7.6605994e-08 -348.28429 0 Loop time of 38.8673 on 1 procs for 1105 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 = -348.279143892 -348.284288167 -348.284288167 Force two-norm initial, final = 1.19335 9.85247e-11 Force max component initial, final = 1.05692 9.37702e-11 Final line search alpha, max atom move = 1 9.37702e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.523 | 35.523 | 35.523 | 0.0 | 91.39 Neigh | 1.1062 | 1.1062 | 1.1062 | 0.0 | 2.85 Comm | 0.46214 | 0.46214 | 0.46214 | 0.0 | 1.19 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.024019 | 0.024019 | 0.024019 | 0.0 | 0.06 Other | | 1.752 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151282 -348.37683 -348.37683 -146.72652 -241.08951 411.11925 -610.2093 -348.37683 0 2151300 -348.37915 -348.37915 51.573849 20.766363 70.619335 63.33585 -348.37915 0 2151400 -348.37951 -348.37951 -7.964151 -11.414148 20.294628 -32.772933 -348.37951 0 2151500 -348.37954 -348.37954 2.9272981 0.8936645 4.6547703 3.2334594 -348.37954 0 2151600 -348.37954 -348.37954 -1.118469 -1.0399153 2.1120659 -4.4275576 -348.37954 0 2151700 -348.37954 -348.37954 -1.9173407 -1.5964629 -1.1251984 -3.0303608 -348.37954 0 2151800 -348.37954 -348.37954 0.23348248 0.28827812 0.25515311 0.15701621 -348.37954 0 2151900 -348.37954 -348.37954 -0.0050346036 -0.1195131 -0.050768575 0.15517787 -348.37954 0 2152000 -348.37954 -348.37954 0.11041955 0.19366367 0.011330896 0.12626409 -348.37954 0 2152100 -348.37954 -348.37954 0.02145717 0.085574527 0.070798459 -0.092001475 -348.37954 0 2152200 -348.37954 -348.37954 0.0047685344 -0.012062229 -0.0014210699 0.027788902 -348.37954 0 2152300 -348.37954 -348.37954 -0.0041711849 -0.0058894179 -0.0074292318 0.00080509503 -348.37954 0 2152400 -348.37954 -348.37954 3.4289496e-06 1.2178491e-05 3.5148862e-05 -3.7040504e-05 -348.37954 0 2152500 -348.37954 -348.37954 -2.5176186e-09 3.7529503e-09 -1.2513345e-09 -1.0054472e-08 -348.37954 0 2152592 -348.37954 -348.37954 -3.5898205e-09 -7.4179523e-09 -3.3144231e-09 -3.7086102e-11 -348.37954 0 Loop time of 45.9694 on 1 procs for 1310 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 = -348.376829306 -348.379541935 -348.379541935 Force two-norm initial, final = 0.974085 1.51477e-11 Force max component initial, final = 0.746615 9.076e-12 Final line search alpha, max atom move = 1 9.076e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.642 | 41.642 | 41.642 | 0.0 | 90.59 Neigh | 1.388 | 1.388 | 1.388 | 0.0 | 3.02 Comm | 0.72076 | 0.72076 | 0.72076 | 0.0 | 1.57 Output | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.00 Modify | 0.024198 | 0.024198 | 0.024198 | 0.0 | 0.05 Other | | 2.194 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52069 ave 52069 max 52069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52069 Ave neighs/atom = 448.871 Neighbor list builds = 132 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 : 2152592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152592 -348.43213 -348.43213 -79.029252 -355.43296 458.15929 -339.81408 -348.43213 0 2152600 -348.43284 -348.43284 -9.4177791 -39.871392 -4.8587353 16.47679 -348.43284 0 2152700 -348.43313 -348.43313 -1.0678809 1.4011004 -0.95675568 -3.6479875 -348.43313 0 2152800 -348.43313 -348.43313 -0.67505109 -3.4951657 1.3216249 0.14838748 -348.43313 0 2152900 -348.43313 -348.43313 0.1200521 1.2026357 0.49950639 -1.3419858 -348.43313 0 2153000 -348.43313 -348.43313 0.22889806 -0.11695954 0.62409141 0.17956232 -348.43313 0 2153100 -348.43313 -348.43313 0.064484259 0.46331591 -0.17819986 -0.09166328 -348.43313 0 2153200 -348.43313 -348.43313 0.0027974637 -0.0013363661 4.3732129e-05 0.0096850249 -348.43313 0 2153300 -348.43313 -348.43313 -2.0297857e-05 -0.00011700707 -0.00021190025 0.00026801375 -348.43313 0 2153400 -348.43313 -348.43313 -9.6449748e-09 -1.0466836e-08 -1.1620063e-08 -6.8480249e-09 -348.43313 0 2153500 -348.43313 -348.43313 -2.3958116e-09 2.4151572e-09 -9.5105669e-09 -9.2025028e-11 -348.43313 0 2153555 -348.43313 -348.43313 7.2657327e-09 5.2106143e-09 5.6433523e-09 1.0943232e-08 -348.43313 0 Loop time of 33.2466 on 1 procs for 963 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 = -348.432131009 -348.433131263 -348.433131263 Force two-norm initial, final = 0.832448 1.67404e-11 Force max component initial, final = 0.560491 1.33886e-11 Final line search alpha, max atom move = 1 1.33886e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.652 | 30.652 | 30.652 | 0.0 | 92.19 Neigh | 0.63203 | 0.63203 | 0.63203 | 0.0 | 1.90 Comm | 0.4112 | 0.4112 | 0.4112 | 0.0 | 1.24 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.01 Other | | 1.549 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 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 = 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 : 2153555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153555 -348.44668 -348.44668 -19.862741 -452.59917 481.18798 -88.177039 -348.44668 0 2153600 -348.44696 -348.44696 2.4436554 1.4634319 5.346123 0.52141122 -348.44696 0 2153700 -348.44696 -348.44696 0.7518087 1.9154091 1.278392 -0.93837499 -348.44696 0 2153800 -348.44697 -348.44697 -0.35069534 -1.2552363 -0.047679113 0.25082943 -348.44697 0 2153900 -348.44697 -348.44697 0.0095240227 0.49509679 -0.1840978 -0.28242692 -348.44697 0 2154000 -348.44697 -348.44697 0.14383037 0.30779366 0.013132265 0.1105652 -348.44697 0 2154100 -348.44697 -348.44697 -0.032629891 0.03729729 0.071208383 -0.20639535 -348.44697 0 2154131 -348.44697 -348.44697 -0.0088257954 -0.020104274 -0.017513615 0.011140502 -348.44697 0 Loop time of 19.942 on 1 procs for 576 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 = -348.446684905 -348.446965314 -348.446965314 Force two-norm initial, final = 0.816274 4.21998e-05 Force max component initial, final = 0.588615 2.46003e-05 Final line search alpha, max atom move = 1 2.46003e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 92.12 Neigh | 0.26084 | 0.26084 | 0.26084 | 0.0 | 1.31 Comm | 0.32059 | 0.32059 | 0.32059 | 0.0 | 1.61 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.01 Other | | 0.9891 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52093 ave 52093 max 52093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52093 Ave neighs/atom = 449.078 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 : 2154131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154131 -348.42753 -348.42753 31.735225 -509.4305 473.54962 131.08655 -348.42753 0 2154200 -348.42786 -348.42786 -2.0063468 1.0613453 -1.3499624 -5.7304234 -348.42786 0 2154300 -348.42787 -348.42787 1.6973374 3.3044195 -0.55408301 2.3416756 -348.42787 0 2154400 -348.42787 -348.42787 -1.1436967 -0.96188663 -1.861993 -0.60721029 -348.42787 0 2154500 -348.42787 -348.42787 -0.5788537 -1.1447233 -0.045585758 -0.54625204 -348.42787 0 2154600 -348.42787 -348.42787 -0.19886078 -0.2558362 -0.16601317 -0.17473298 -348.42787 0 2154700 -348.42787 -348.42787 0.012456561 0.051431862 0.019769993 -0.033832173 -348.42787 0 2154752 -348.42787 -348.42787 0.0079790962 0.010223314 0.013557192 0.00015678298 -348.42787 0 Loop time of 21.511 on 1 procs for 621 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 = -348.427526086 -348.427868243 -348.427868243 Force two-norm initial, final = 0.867263 2.22745e-05 Force max component initial, final = 0.62315 1.65783e-05 Final line search alpha, max atom move = 1 1.65783e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.841 | 19.841 | 19.841 | 0.0 | 92.24 Neigh | 0.41374 | 0.41374 | 0.41374 | 0.0 | 1.92 Comm | 0.15969 | 0.15969 | 0.15969 | 0.0 | 0.74 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.01 Other | | 1.095 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 36 Dangerous builds = 18 All done Total wall time: 17:23:53 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (4.98874 2.88025 136.4) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65166 5.7605 7.05515 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, 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 -346.6989 -346.6989 2776.7266 -1899.0772 -1899.0772 12128.334 -346.6989 0 100 -347.52867 -347.52867 -575.90886 -589.51896 -374.43541 -763.7722 -347.52867 0 200 -347.53748 -347.53748 -160.92078 -38.565022 -121.01917 -323.17816 -347.53748 0 300 -347.53988 -347.53988 -146.17249 -197.21501 62.28726 -303.58972 -347.53988 0 400 -348.21212 -348.21212 28.642373 51.137386 107.75271 -72.962973 -348.21212 0 500 -348.36575 -348.36575 -345.07733 115.34136 162.81409 -1313.3874 -348.36575 0 600 -348.40464 -348.40464 -335.70677 -192.57409 -700.30008 -114.24615 -348.40464 0 700 -348.43281 -348.43281 413.0204 202.03286 284.92249 752.10584 -348.43281 0 800 -348.44752 -348.44752 -139.60333 -90.447036 -224.66064 -103.7023 -348.44752 0 900 -348.45197 -348.45197 -80.462023 37.855819 -127.19318 -152.04871 -348.45197 0 1000 -348.4575 -348.4575 -144.26052 -196.5137 -127.92079 -108.34707 -348.4575 0 1100 -348.45908 -348.45908 -109.908 -80.903526 -288.92984 40.109365 -348.45908 0 1200 -348.46045 -348.46045 9.4274889 -21.018301 -11.636894 60.937662 -348.46045 0 1300 -348.46104 -348.46104 -6.7230243 -24.711259 -12.117116 16.659302 -348.46104 0 1400 -348.46138 -348.46138 2.2700915 1.0375541 7.3253149 -1.5525944 -348.46138 0 1500 -348.46151 -348.46151 -1.5907443 1.3414625 -31.403872 25.290177 -348.46151 0 1600 -348.46184 -348.46184 -4.0310461 0.34487125 -6.3155463 -6.1224633 -348.46184 0 1700 -348.46188 -348.46188 -2.6946439 2.0534853 -13.823251 3.6858343 -348.46188 0 1800 -348.46192 -348.46192 9.2728571 5.5536805 6.8830384 15.381853 -348.46192 0 1900 -348.46197 -348.46197 -14.948556 -45.121967 24.610656 -24.334356 -348.46197 0 2000 -348.46199 -348.46199 -0.99002928 -0.55862395 -1.8625251 -0.54893883 -348.46199 0 2100 -348.462 -348.462 -0.7665931 3.8757041 -8.211443 2.0359596 -348.462 0 2200 -348.462 -348.462 0.78637176 2.061633 -0.5594552 0.8569375 -348.462 0 2300 -348.462 -348.462 -2.3790664 0.39446696 -5.3262465 -2.2054198 -348.462 0 2400 -348.462 -348.462 -0.19997437 0.093732067 -0.59338141 -0.10027377 -348.462 0 2500 -348.462 -348.462 -0.42911394 -0.27029545 -0.25527933 -0.76176704 -348.462 0 2600 -348.462 -348.462 -0.071797862 -0.081141712 -0.13294641 -0.0013054649 -348.462 0 2700 -348.462 -348.462 -0.28709177 -0.36557117 -0.18739328 -0.30831087 -348.462 0 2791 -348.462 -348.462 0.025024662 0.034348596 0.037996054 0.0027293352 -348.462 0 Loop time of 104.718 on 1 procs for 2791 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 = -346.698901304 -348.461998707 -348.461998707 Force two-norm initial, final = 16.456 8.20464e-05 Force max component initial, final = 14.8363 4.63387e-05 Final line search alpha, max atom move = 1 4.63387e-05 Iterations, force evaluations = 2791 5578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.337 | 86.337 | 86.337 | 0.0 | 82.45 Neigh | 12.323 | 12.323 | 12.323 | 0.0 | 11.77 Comm | 1.9886 | 1.9886 | 1.9886 | 0.0 | 1.90 Output | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.068 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 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 = 1221 Dangerous builds = 750 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -346.67084 -346.67084 2803.8106 2445.0208 -6181.7023 12148.113 -346.67084 0 2800 -347.34772 -347.34772 -2380.9883 -1508.3989 -1418.6724 -4215.8936 -347.34772 0 2900 -348.17216 -348.17216 -61.484945 377.97726 -786.70535 224.27325 -348.17216 0 3000 -348.36691 -348.36691 -129.1623 -185.93025 217.41146 -418.96812 -348.36691 0 3100 -348.43184 -348.43184 94.896129 55.697396 109.76532 119.22567 -348.43184 0 3200 -348.44284 -348.44284 38.645129 15.280196 63.95409 36.701101 -348.44284 0 3300 -348.44546 -348.44546 9.897728 4.2046481 21.006285 4.4822508 -348.44546 0 3400 -348.44624 -348.44624 -1.7122114 0.68547162 1.7964425 -7.6185484 -348.44624 0 3500 -348.44658 -348.44658 -35.549472 -10.037594 -37.083844 -59.526977 -348.44658 0 3600 -348.44684 -348.44684 -17.049651 -21.30043 -25.840757 -4.0077664 -348.44684 0 3700 -348.44719 -348.44719 4.1671694 0.54852142 -5.0238442 16.976831 -348.44719 0 3800 -348.4472 -348.4472 0.49286852 1.3976354 -1.2855343 1.3665045 -348.4472 0 3900 -348.44721 -348.44721 0.55986091 0.42610774 0.72224647 0.53122852 -348.44721 0 4000 -348.44721 -348.44721 0.7146841 0.71093442 0.79169809 0.64141978 -348.44721 0 4100 -348.44721 -348.44721 0.61361782 1.7152609 -0.96072147 1.086314 -348.44721 0 4200 -348.44722 -348.44722 0.74316467 0.60948814 0.43474791 1.185258 -348.44722 0 4300 -348.44722 -348.44722 0.11602799 1.2354236 -0.21907175 -0.66826785 -348.44722 0 4400 -348.44722 -348.44722 -0.69625066 -0.80056204 0.17065779 -1.4588477 -348.44722 0 4500 -348.44722 -348.44722 0.43811738 0.045872614 0.33762716 0.93085236 -348.44722 0 4600 -348.44722 -348.44722 0.73275515 1.0800982 0.95230387 0.16586336 -348.44722 0 4700 -348.44722 -348.44722 -0.026438276 -0.0025626966 -0.16626156 0.089509431 -348.44722 0 4800 -348.44722 -348.44722 -0.20808993 -0.067297409 -0.2175839 -0.33938848 -348.44722 0 4900 -348.44722 -348.44722 0.002046897 0.0011932966 0.0066501074 -0.0017027129 -348.44722 0 5000 -348.44722 -348.44722 0.038209579 0.029573893 0.087861256 -0.0028064112 -348.44722 0 5100 -348.44722 -348.44722 0.022439822 0.027052354 0.053847862 -0.01358075 -348.44722 0 5200 -348.44722 -348.44722 -0.0079202955 -0.0049848162 0.011684152 -0.030460222 -348.44722 0 5300 -348.44722 -348.44722 -0.0010392206 0.0026835125 -0.002412014 -0.0033891604 -348.44722 0 5386 -348.44722 -348.44722 -0.02710732 -0.034665828 -0.022799829 -0.023856302 -348.44722 0 Loop time of 89.7935 on 1 procs for 2595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.670841981 -348.447217913 -348.447217913 Force two-norm initial, final = 18.0379 6.04682e-05 Force max component initial, final = 14.8592 4.22764e-05 Final line search alpha, max atom move = 1 4.22764e-05 Iterations, force evaluations = 2595 5187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.526 | 78.526 | 78.526 | 0.0 | 87.45 Neigh | 6.0192 | 6.0192 | 6.0192 | 0.0 | 6.70 Comm | 1.5852 | 1.5852 | 1.5852 | 0.0 | 1.77 Output | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.662 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 601 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5386 -348.44676 -348.44676 1.7443798 -79.17611 79.365469 5.0437804 -348.44676 0 5400 -348.44677 -348.44677 0.41866946 0.45363813 0.25981087 0.54255937 -348.44677 0 5500 -348.44677 -348.44677 -0.21637503 -0.19802215 -0.24110589 -0.20999705 -348.44677 0 5600 -348.44677 -348.44677 -0.00127357 0.073613977 -0.01238965 -0.065045038 -348.44677 0 5700 -348.44677 -348.44677 -0.0040354471 -0.0084159957 -0.0044970044 0.00080665865 -348.44677 0 5800 -348.44677 -348.44677 9.3884153e-07 1.4493017e-05 4.1262595e-06 -1.5802752e-05 -348.44677 0 5900 -348.44677 -348.44677 -3.3142493e-08 -9.2817267e-08 8.053143e-08 -8.7141643e-08 -348.44677 0 5914 -348.44677 -348.44677 -1.3010198e-08 -1.3913307e-08 -5.255911e-09 -1.9861376e-08 -348.44677 0 Loop time of 16.9938 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.446760389 -348.446766778 -348.446766778 Force two-norm initial, final = 0.137324 6.42201e-11 Force max component initial, final = 0.0970819 2.42949e-11 Final line search alpha, max atom move = 1 2.42949e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 95.22 Neigh | 0.0031989 | 0.0031989 | 0.0031989 | 0.0 | 0.02 Comm | 0.22403 | 0.22403 | 0.22403 | 0.0 | 1.32 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.5839 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 5914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5914 -348.44544 -348.44544 4.215105 -79.593305 78.448853 13.789766 -348.44544 0 6000 -348.44544 -348.44544 -0.24327921 0.096337904 -0.43207036 -0.39410518 -348.44544 0 6100 -348.44544 -348.44544 0.026578285 0.0069597848 0.034742445 0.038032625 -348.44544 0 6200 -348.44544 -348.44544 0.0090891837 0.016316597 0.00069191341 0.010259041 -348.44544 0 6300 -348.44544 -348.44544 -8.0669392e-05 0.00012664685 -0.00023915274 -0.00012950229 -348.44544 0 6400 -348.44544 -348.44544 2.7763846e-07 2.5765707e-07 4.996241e-07 7.5634212e-08 -348.44544 0 6500 -348.44544 -348.44544 -2.3035527e-10 1.4760965e-09 -1.1630831e-09 -1.0040792e-09 -348.44544 0 6503 -348.44544 -348.44544 1.5586013e-09 2.5078855e-10 9.9596021e-09 -5.5345869e-09 -348.44544 0 Loop time of 18.9797 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.445435514 -348.445442383 -348.445442383 Force two-norm initial, final = 0.137825 1.4114e-11 Force max component initial, final = 0.0973608 1.21822e-11 Final line search alpha, max atom move = 1 1.21822e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 93.21 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.13 Comm | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.40 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.9971 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 6503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6503 -348.44328 -348.44328 5.0598894 -79.339392 78.223815 16.295246 -348.44328 0 6600 -348.44328 -348.44328 0.50729329 0.35574633 1.2095885 -0.043454938 -348.44328 0 6700 -348.44328 -348.44328 -0.053767918 -0.15566962 0.022966086 -0.028600223 -348.44328 0 6800 -348.44328 -348.44328 -0.0058524613 0.050129374 -0.011175592 -0.056511166 -348.44328 0 6880 -348.44328 -348.44328 0.073934909 0.13374108 0.046849857 0.04121379 -348.44328 0 Loop time of 12.1504 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.44327585 -348.443283468 -348.443283468 Force two-norm initial, final = 0.137883 0.000194673 Force max component initial, final = 0.0970505 0.000163607 Final line search alpha, max atom move = 1 0.000163607 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 93.93 Neigh | 0.043939 | 0.043939 | 0.043939 | 0.0 | 0.36 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.93 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.01 Other | | 0.5794 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 6880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6880 -348.44032 -348.44032 4.9113031 -82.569473 77.891713 19.411669 -348.44032 0 6900 -348.44032 -348.44032 0.34269173 -1.5559508 0.021443187 2.5625828 -348.44032 0 7000 -348.44032 -348.44032 -0.90518459 -0.4702469 -1.1931101 -1.0521968 -348.44032 0 7100 -348.44032 -348.44032 0.066637422 0.023991648 0.10271607 0.073204548 -348.44032 0 7200 -348.44032 -348.44032 -0.0026431793 -0.0097328034 0.015338939 -0.013535673 -348.44032 0 7300 -348.44032 -348.44032 -2.1855945e-05 -1.2434727e-05 -2.8624261e-05 -2.4508846e-05 -348.44032 0 7400 -348.44032 -348.44032 1.425986e-08 7.4543525e-08 -1.3035743e-07 9.8593489e-08 -348.44032 0 7480 -348.44032 -348.44032 1.2244642e-08 9.4325121e-09 1.3490212e-08 1.3811203e-08 -348.44032 0 Loop time of 19.3475 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.440316027 -348.440324908 -348.440324908 Force two-norm initial, final = 0.141087 3.16633e-11 Force max component initial, final = 0.101002 1.68943e-11 Final line search alpha, max atom move = 1 1.68943e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 94.26 Neigh | 0.045766 | 0.045766 | 0.045766 | 0.0 | 0.24 Comm | 0.30381 | 0.30381 | 0.30381 | 0.0 | 1.57 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.7601 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7480 -348.4366 -348.4366 4.0251948 -84.739219 74.733858 22.080945 -348.4366 0 7500 -348.43661 -348.43661 -1.4889895 -1.6741103 -3.3007308 0.50787254 -348.43661 0 7600 -348.43661 -348.43661 0.0053595583 -0.0072252562 -0.098584254 0.12188818 -348.43661 0 7700 -348.43661 -348.43661 -0.052595092 -0.13367358 -0.036399539 0.012287842 -348.43661 0 7734 -348.43661 -348.43661 -0.01287813 -0.02978788 -0.013612487 0.0047659761 -348.43661 0 Loop time of 8.29355 on 1 procs for 254 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.436601753 -348.43661158 -348.43661158 Force two-norm initial, final = 0.141135 4.49833e-05 Force max component initial, final = 0.103657 3.64403e-05 Final line search alpha, max atom move = 1 3.64403e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6985 | 7.6985 | 7.6985 | 0.0 | 92.83 Neigh | 0.090449 | 0.090449 | 0.090449 | 0.0 | 1.09 Comm | 0.12438 | 0.12438 | 0.12438 | 0.0 | 1.50 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.01 Other | | 0.3795 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 7734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7734 -348.43218 -348.43218 6.2067531 -86.594667 76.887159 28.327768 -348.43218 0 7800 -348.43219 -348.43219 0.21200158 1.3022216 -0.94301341 0.2767965 -348.43219 0 7900 -348.43219 -348.43219 0.21741431 0.07875958 0.45668841 0.11679495 -348.43219 0 8000 -348.43219 -348.43219 -0.013866937 -0.034764695 0.11006641 -0.11690252 -348.43219 0 8100 -348.43219 -348.43219 -0.00010785251 8.8246106e-05 0.00011227465 -0.00052407828 -348.43219 0 8200 -348.43219 -348.43219 -2.3311631e-07 -4.4496043e-06 -7.9191454e-06 1.1669401e-05 -348.43219 0 8300 -348.43219 -348.43219 5.1491261e-08 8.1058552e-07 -9.4939653e-07 2.932848e-07 -348.43219 0 8396 -348.43219 -348.43219 3.7587333e-08 -2.7493927e-09 7.0432212e-08 4.5079181e-08 -348.43219 0 Loop time of 21.4655 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.432177089 -348.432189017 -348.432189017 Force two-norm initial, final = 0.146248 1.03101e-10 Force max component initial, final = 0.105927 8.61518e-11 Final line search alpha, max atom move = 1 8.61518e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.083 | 20.083 | 20.083 | 0.0 | 93.56 Neigh | 0.07033 | 0.07033 | 0.07033 | 0.0 | 0.33 Comm | 0.45724 | 0.45724 | 0.45724 | 0.0 | 2.13 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021841 | 0.021841 | 0.021841 | 0.0 | 0.10 Other | | 0.8326 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8396 -348.42709 -348.42709 8.3400124 -84.679232 76.382912 33.316357 -348.42709 0 8400 -348.4271 -348.4271 0.6985537 -30.646624 36.659601 -3.9173156 -348.4271 0 8500 -348.4271 -348.4271 -0.37252676 1.3109143 -0.96953715 -1.4589575 -348.4271 0 8600 -348.4271 -348.4271 0.16193441 0.091523265 -0.08644432 0.4807243 -348.4271 0 8700 -348.4271 -348.4271 -0.13897397 -0.11205899 0.087255933 -0.39211884 -348.4271 0 8800 -348.4271 -348.4271 -0.0075215447 0.035771149 0.0013277181 -0.059663501 -348.4271 0 8900 -348.4271 -348.4271 0.00018280154 -0.02096598 -0.0033260172 0.024840402 -348.4271 0 9000 -348.4271 -348.4271 0.0014176632 0.0096759368 0.0039468491 -0.0093697962 -348.4271 0 9100 -348.4271 -348.4271 0.00039306446 0.01121096 -0.015432545 0.005400779 -348.4271 0 9200 -348.4271 -348.4271 2.1670689e-07 1.5043393e-07 3.4568965e-07 1.5399708e-07 -348.4271 0 9300 -348.4271 -348.4271 -2.5862347e-08 -1.1911347e-08 -3.7716293e-08 -2.79594e-08 -348.4271 0 9312 -348.4271 -348.4271 -2.9952202e-09 -9.029714e-09 -1.0242608e-09 1.0683141e-09 -348.4271 0 Loop time of 29.5342 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.42708919 -348.42710276 -348.42710276 Force two-norm initial, final = 0.145873 1.35291e-11 Force max component initial, final = 0.103584 1.10464e-11 Final line search alpha, max atom move = 1 1.10464e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.601 | 27.601 | 27.601 | 0.0 | 93.45 Neigh | 0.049903 | 0.049903 | 0.049903 | 0.0 | 0.17 Comm | 0.41691 | 0.41691 | 0.41691 | 0.0 | 1.41 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 1.464 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9312 -348.42138 -348.42138 9.373896 -84.975183 75.710081 37.386789 -348.42138 0 9400 -348.4214 -348.4214 -0.22184214 -0.30719253 -1.672565 1.3142311 -348.4214 0 9500 -348.4214 -348.4214 -0.19002557 0.0044785368 -0.16968062 -0.40487461 -348.4214 0 9600 -348.4214 -348.4214 -0.02746299 -0.1586643 -0.094111955 0.17038729 -348.4214 0 9700 -348.4214 -348.4214 0.1268423 0.068982845 0.096433028 0.21511104 -348.4214 0 9800 -348.4214 -348.4214 -0.010368081 0.014880864 -0.02945192 -0.016533185 -348.4214 0 9900 -348.4214 -348.4214 -0.00083190024 0.0010782671 -0.003246902 -0.00032706588 -348.4214 0 10000 -348.4214 -348.4214 -1.4754586e-05 -1.0251852e-05 -2.2427135e-05 -1.158477e-05 -348.4214 0 10100 -348.4214 -348.4214 1.5096054e-07 2.8018582e-07 1.8375257e-07 -1.1056775e-08 -348.4214 0 10146 -348.4214 -348.4214 -5.6214013e-09 -1.0424819e-08 -2.6769907e-08 2.0330523e-08 -348.4214 0 Loop time of 26.9523 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 = -348.421379878 -348.421395247 -348.421395247 Force two-norm initial, final = 0.147206 4.40315e-11 Force max component initial, final = 0.103947 3.27453e-11 Final line search alpha, max atom move = 1 3.27453e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.331 | 25.331 | 25.331 | 0.0 | 93.98 Neigh | 0.10259 | 0.10259 | 0.10259 | 0.0 | 0.38 Comm | 0.29124 | 0.29124 | 0.29124 | 0.0 | 1.08 Output | 0.020751 | 0.020751 | 0.020751 | 0.0 | 0.08 Modify | 0.0017612 | 0.0017612 | 0.0017612 | 0.0 | 0.01 Other | | 1.205 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10146 -348.4151 -348.4151 8.7712089 -87.513928 74.854846 38.972708 -348.4151 0 10200 -348.41512 -348.41512 -0.21832335 -0.014487973 -1.1631958 0.52271368 -348.41512 0 10300 -348.41512 -348.41512 0.029938814 0.0038533988 0.085833746 0.00012929683 -348.41512 0 10400 -348.41512 -348.41512 -0.015762657 -0.01716052 -0.00045331936 -0.02967413 -348.41512 0 10500 -348.41512 -348.41512 -8.019956e-05 -0.0032905545 0.00338 -0.00033004417 -348.41512 0 10600 -348.41512 -348.41512 0.00022423691 0.00043937551 2.5871423e-05 0.00020746379 -348.41512 0 10700 -348.41512 -348.41512 -4.1424781e-09 -1.9835738e-08 -3.381145e-08 4.1219754e-08 -348.41512 0 10800 -348.41512 -348.41512 -6.6036965e-10 4.4869062e-09 3.303223e-09 -9.7712382e-09 -348.41512 0 10805 -348.41512 -348.41512 -9.3883336e-10 -4.7340932e-09 -1.5519783e-09 3.4695714e-09 -348.41512 0 Loop time of 21.331 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.415102184 -348.415119201 -348.415119201 Force two-norm initial, final = 0.149501 1.03414e-11 Force max component initial, final = 0.107054 5.79153e-12 Final line search alpha, max atom move = 1 5.79153e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.893 | 19.893 | 19.893 | 0.0 | 93.26 Neigh | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.54 Comm | 0.44804 | 0.44804 | 0.44804 | 0.0 | 2.10 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.01 Other | | 0.8733 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10805 -348.4083 -348.4083 9.6536819 -86.142376 72.663658 42.439764 -348.4083 0 10900 -348.40832 -348.40832 1.4328388 4.513528 0.3690874 -0.58409895 -348.40832 0 11000 -348.40832 -348.40832 0.12859929 -0.12395075 0.15927064 0.35047799 -348.40832 0 11097 -348.40832 -348.40832 -0.044174849 -0.096120772 -0.069201276 0.0327975 -348.40832 0 Loop time of 9.47994 on 1 procs for 292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.408296835 -348.408315594 -348.408315594 Force two-norm initial, final = 0.148229 0.000157917 Force max component initial, final = 0.105377 0.000117592 Final line search alpha, max atom move = 1 0.000117592 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9574 | 8.9574 | 8.9574 | 0.0 | 94.49 Neigh | 0.046602 | 0.046602 | 0.046602 | 0.0 | 0.49 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 1.21 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.00 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Other | | 0.3602 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 11097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11097 -348.40101 -348.40101 10.404157 -86.045951 71.641067 45.617355 -348.40101 0 11100 -348.40102 -348.40102 -4.9463184 -16.446216 -15.949722 17.556983 -348.40102 0 11200 -348.40103 -348.40103 0.1737025 -0.99918125 -0.23529703 1.7555858 -348.40103 0 11300 -348.40103 -348.40103 -0.095646452 -0.33133465 0.39535653 -0.35096123 -348.40103 0 11400 -348.40103 -348.40103 -0.034715001 -0.068960596 0.047684303 -0.08286871 -348.40103 0 11500 -348.40103 -348.40103 -0.00012008363 0.005540282 0.00076345538 -0.0066639883 -348.40103 0 11600 -348.40103 -348.40103 0.0071012105 -0.0052979295 0.0030917153 0.023509846 -348.40103 0 11700 -348.40103 -348.40103 0.00040821862 -0.0023525089 -0.0013742681 0.0049514329 -348.40103 0 11800 -348.40103 -348.40103 0.0016190601 -0.0091612427 0.011587457 0.0024309665 -348.40103 0 11830 -348.40103 -348.40103 8.6064416e-06 -0.0009383445 -0.00040553045 0.0013696943 -348.40103 0 Loop time of 23.834 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.401014457 -348.401034833 -348.401034833 Force two-norm initial, final = 0.148942 2.14234e-06 Force max component initial, final = 0.10526 1.67553e-06 Final line search alpha, max atom move = 1 1.67553e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.045 | 22.045 | 22.045 | 0.0 | 92.49 Neigh | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.53 Comm | 0.51601 | 0.51601 | 0.51601 | 0.0 | 2.17 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.00 Modify | 0.022069 | 0.022069 | 0.022069 | 0.0 | 0.09 Other | | 1.124 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 11830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11830 -348.3933 -348.3933 12.720658 -84.566066 72.124422 50.603619 -348.3933 0 11900 -348.39332 -348.39332 0.40387417 -0.41478007 -1.0144601 2.6408627 -348.39332 0 12000 -348.39332 -348.39332 -0.18344829 0.19122599 -0.18155309 -0.56001777 -348.39332 0 12100 -348.39332 -348.39332 0.014170263 -0.15120902 0.068853274 0.12486654 -348.39332 0 12200 -348.39332 -348.39332 -0.0083886464 -0.021596007 -0.0072907046 0.0037207722 -348.39332 0 12271 -348.39332 -348.39332 -0.0050899045 -0.0015624779 -0.0066393868 -0.0070678487 -348.39332 0 Loop time of 14.3996 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.393297706 -348.393320144 -348.393320144 Force two-norm initial, final = 0.150558 1.56378e-05 Force max component initial, final = 0.103451 8.64609e-06 Final line search alpha, max atom move = 1 8.64609e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.411 | 13.411 | 13.411 | 0.0 | 93.14 Neigh | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.80 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 0.81 Output | 0.02057 | 0.02057 | 0.02057 | 0.0 | 0.14 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.01 Other | | 0.7357 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 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 = 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 : 12271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12271 -348.38519 -348.38519 13.373332 -84.05974 71.017107 53.16263 -348.38519 0 12300 -348.38522 -348.38522 0.024669853 1.590428 0.0017161513 -1.5181345 -348.38522 0 12400 -348.38522 -348.38522 -0.39019822 -1.711574 -0.57033037 1.1113097 -348.38522 0 12500 -348.38522 -348.38522 0.77426878 0.71168861 0.74951903 0.86159869 -348.38522 0 12600 -348.38522 -348.38522 0.28804929 0.25113982 0.13220765 0.48080039 -348.38522 0 12700 -348.38522 -348.38522 -0.027371021 -0.065528593 0.054576271 -0.071160743 -348.38522 0 12800 -348.38522 -348.38522 0.010592784 0.022792784 -0.049420382 0.058405951 -348.38522 0 12900 -348.38522 -348.38522 0.011547164 0.019185539 0.020371576 -0.0049156226 -348.38522 0 13000 -348.38522 -348.38522 -0.00039027023 0.00033445572 0.00017567493 -0.0016809413 -348.38522 0 13100 -348.38522 -348.38522 2.1359014e-08 -1.4821003e-09 1.0800405e-09 6.4479103e-08 -348.38522 0 13148 -348.38522 -348.38522 6.9001096e-08 1.1053173e-07 1.8825457e-08 7.7646098e-08 -348.38522 0 Loop time of 28.5359 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.385193837 -348.385217819 -348.385217819 Force two-norm initial, final = 0.150783 1.69741e-10 Force max component initial, final = 0.102833 1.35227e-10 Final line search alpha, max atom move = 1 1.35227e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.755 | 26.755 | 26.755 | 0.0 | 93.76 Neigh | 0.066989 | 0.066989 | 0.066989 | 0.0 | 0.23 Comm | 0.56473 | 0.56473 | 0.56473 | 0.0 | 1.98 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.001888 | 0.001888 | 0.001888 | 0.0 | 0.01 Other | | 1.147 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 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 : 13148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13148 -348.37675 -348.37675 13.96156 -83.402601 69.846481 55.440801 -348.37675 0 13200 -348.37677 -348.37677 -0.71043545 0.19053205 -1.5071482 -0.81469019 -348.37677 0 13300 -348.37677 -348.37677 0.36933021 -0.024098256 0.37091571 0.76117316 -348.37677 0 13400 -348.37677 -348.37677 -0.022937467 -0.037707401 0.03649216 -0.06759716 -348.37677 0 13500 -348.37677 -348.37677 0.0038519099 0.02790907 -0.01134027 -0.0050130702 -348.37677 0 13600 -348.37677 -348.37677 -0.0047480602 -0.0040614098 -0.0068722121 -0.0033105587 -348.37677 0 13700 -348.37677 -348.37677 -0.0033399829 -0.0046106535 0.0054616965 -0.010870992 -348.37677 0 13764 -348.37677 -348.37677 -0.0029776886 -0.0041384897 -0.007634284 0.0028397079 -348.37677 0 Loop time of 20.0213 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.376748419 -348.376773807 -348.376773807 Force two-norm initial, final = 0.150754 1.15399e-05 Force max component initial, final = 0.10203 9.33904e-06 Final line search alpha, max atom move = 1 9.33904e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.64 | 18.64 | 18.64 | 0.0 | 93.10 Neigh | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.93 Comm | 0.37982 | 0.37982 | 0.37982 | 0.0 | 1.90 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.8136 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52112 ave 52112 max 52112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52112 Ave neighs/atom = 449.241 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 : 13764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13764 -348.36801 -348.36801 14.467872 -82.607016 68.588593 57.422041 -348.36801 0 13800 -348.36803 -348.36803 -1.0480388 -3.0249925 -1.1023319 0.98320793 -348.36803 0 13900 -348.36803 -348.36803 -0.079098819 -0.32222238 0.093299777 -0.008373857 -348.36803 0 14000 -348.36803 -348.36803 -0.047500156 -0.10443912 -0.15920681 0.12114546 -348.36803 0 14100 -348.36803 -348.36803 0.00091618979 0.16309803 -0.083716926 -0.076632532 -348.36803 0 14200 -348.36803 -348.36803 0.0034427904 0.010264408 0.00085493552 -0.0007909719 -348.36803 0 14300 -348.36803 -348.36803 0.0003204169 -0.0056603279 0.0024482538 0.0041733248 -348.36803 0 14342 -348.36803 -348.36803 0.0010104884 0.0027939269 0.0023564798 -0.0021189416 -348.36803 0 Loop time of 18.7553 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.368006783 -348.3680334 -348.3680334 Force two-norm initial, final = 0.150442 6.23394e-06 Force max component initial, final = 0.101058 3.41823e-06 Final line search alpha, max atom move = 1 3.41823e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 94.14 Neigh | 0.053161 | 0.053161 | 0.053161 | 0.0 | 0.28 Comm | 0.22933 | 0.22933 | 0.22933 | 0.0 | 1.22 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.8155 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663 ave 7663 max 7663 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 = 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 : 14342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14342 -348.35901 -348.35901 12.85311 -82.239261 66.800501 53.99809 -348.35901 0 14400 -348.35904 -348.35904 0.54333779 -0.64263672 3.4021002 -1.1294501 -348.35904 0 14500 -348.35904 -348.35904 -0.75114498 -0.76901691 -0.60978075 -0.87463728 -348.35904 0 14600 -348.35904 -348.35904 0.021214764 0.077319215 -0.15280469 0.13912977 -348.35904 0 14700 -348.35904 -348.35904 0.019385718 -0.0038501332 0.0096729226 0.052334366 -348.35904 0 14800 -348.35904 -348.35904 0.00078077178 0.0023553378 0.0023036608 -0.0023166833 -348.35904 0 14900 -348.35904 -348.35904 -0.0011455764 -0.0026617004 -0.0036229632 0.0028479343 -348.35904 0 14989 -348.35904 -348.35904 1.8405437e-07 -1.1636898e-06 -1.2678497e-06 2.9837026e-06 -348.35904 0 Loop time of 21.0862 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.359014232 -348.359041123 -348.359041123 Force two-norm initial, final = 0.147072 6.58566e-09 Force max component initial, final = 0.10061 3.65015e-09 Final line search alpha, max atom move = 1 3.65015e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.713 | 19.713 | 19.713 | 0.0 | 93.49 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.79 Comm | 0.452 | 0.452 | 0.452 | 0.0 | 2.14 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 0.7521 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14989 -348.34981 -348.34981 14.234481 -80.882082 65.652581 57.932945 -348.34981 0 15000 -348.34984 -348.34984 -0.80402986 -0.60062062 8.5529903 -10.364459 -348.34984 0 15100 -348.34984 -348.34984 0.19335852 -0.66519487 0.76695688 0.47831355 -348.34984 0 15200 -348.34984 -348.34984 0.064340772 -0.2573837 0.2210078 0.22939822 -348.34984 0 15300 -348.34984 -348.34984 -0.0069667533 -0.25652124 0.1587963 0.07682468 -348.34984 0 15400 -348.34984 -348.34984 0.011348895 0.033826686 -0.015342479 0.015562478 -348.34984 0 15500 -348.34984 -348.34984 0.010468023 -0.021322265 0.057011179 -0.0042848443 -348.34984 0 15600 -348.34984 -348.34984 -0.00029311532 0.0019346855 8.8671271e-05 -0.0029027027 -348.34984 0 15606 -348.34984 -348.34984 -0.00033329018 -0.0028397789 -0.00081187003 0.0026517784 -348.34984 0 Loop time of 19.9701 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.349814905 -348.349842908 -348.349842908 Force two-norm initial, final = 0.147504 6.4525e-06 Force max component initial, final = 0.0989507 3.47442e-06 Final line search alpha, max atom move = 1 3.47442e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.798 | 18.798 | 18.798 | 0.0 | 94.13 Neigh | 0.083326 | 0.083326 | 0.083326 | 0.0 | 0.42 Comm | 0.27311 | 0.27311 | 0.27311 | 0.0 | 1.37 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.01 Other | | 0.8138 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 15606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15606 -348.34045 -348.34045 14.528843 -79.547819 62.952847 60.181501 -348.34045 0 15700 -348.34048 -348.34048 0.28307744 1.2314473 -2.414754 2.032539 -348.34048 0 15800 -348.34048 -348.34048 0.096421245 0.35200193 -0.19167204 0.12893384 -348.34048 0 15900 -348.34048 -348.34048 0.0076736846 0.026140965 -0.038968227 0.035848316 -348.34048 0 16000 -348.34048 -348.34048 -0.00059320241 0.0095879857 -0.0053251762 -0.0060424167 -348.34048 0 16100 -348.34048 -348.34048 -3.2855144e-05 -5.3312405e-05 0.0001519358 -0.00019718883 -348.34048 0 16132 -348.34048 -348.34048 -0.00014600716 -0.0002679085 -0.0003048492 0.00013473621 -348.34048 0 Loop time of 17.2508 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.340449978 -348.340479115 -348.340479115 Force two-norm initial, final = 0.146045 5.30328e-07 Force max component initial, final = 0.0973198 3.72947e-07 Final line search alpha, max atom move = 1 3.72947e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.006 | 16.006 | 16.006 | 0.0 | 92.78 Neigh | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.98 Comm | 0.30371 | 0.30371 | 0.30371 | 0.0 | 1.76 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.12 Other | | 0.7514 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 16132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16132 -348.33096 -348.33096 14.238137 -78.290702 60.6917 60.313415 -348.33096 0 16200 -348.33099 -348.33099 -2.5342525 -1.9432165 -2.6973025 -2.9622386 -348.33099 0 16300 -348.33099 -348.33099 -0.06958507 -0.045263939 -0.026023099 -0.13746817 -348.33099 0 16400 -348.33099 -348.33099 -0.06979808 -0.088589236 -0.051442049 -0.069362955 -348.33099 0 16500 -348.33099 -348.33099 0.00024714689 0.0051921844 -0.0039965864 -0.0004541574 -348.33099 0 16520 -348.33099 -348.33099 -0.0028230442 -0.0029446468 -0.013629529 0.0081050428 -348.33099 0 Loop time of 12.7739 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.330962551 -348.330991424 -348.330991424 Force two-norm initial, final = 0.143706 2.369e-05 Force max component initial, final = 0.0957833 1.66744e-05 Final line search alpha, max atom move = 1 1.66744e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.96 | 11.96 | 11.96 | 0.0 | 93.63 Neigh | 0.15827 | 0.15827 | 0.15827 | 0.0 | 1.24 Comm | 0.15272 | 0.15272 | 0.15272 | 0.0 | 1.20 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.01 Other | | 0.5021 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 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 = 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 : 16520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16520 -348.32139 -348.32139 15.932555 -76.630456 61.352748 63.075372 -348.32139 0 16600 -348.32142 -348.32142 -0.46071852 -0.33118578 -1.8587395 0.80776969 -348.32142 0 16700 -348.32142 -348.32142 -0.001001027 -0.53904858 0.31044371 0.22560178 -348.32142 0 16800 -348.32142 -348.32142 -0.021290189 0.041712888 -0.059632187 -0.045951269 -348.32142 0 16900 -348.32142 -348.32142 0.00091371695 0.015429717 -0.0096082227 -0.003080343 -348.32142 0 16972 -348.32142 -348.32142 -0.002992976 -0.009758151 -0.010440412 0.011219635 -348.32142 0 Loop time of 14.7717 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.321390538 -348.32142036 -348.32142036 Force two-norm initial, final = 0.144606 2.71796e-05 Force max component initial, final = 0.0937534 1.37265e-05 Final line search alpha, max atom move = 1 1.37265e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 91.68 Neigh | 0.16926 | 0.16926 | 0.16926 | 0.0 | 1.15 Comm | 0.32514 | 0.32514 | 0.32514 | 0.0 | 2.20 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.00 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.01 Other | | 0.7333 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7662 ave 7662 max 7662 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 = 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 : 16972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16972 -348.31177 -348.31177 16.027041 -75.078219 59.738643 63.420699 -348.31177 0 17000 -348.3118 -348.3118 0.87900345 0.87092058 0.7201948 1.045895 -348.3118 0 17100 -348.3118 -348.3118 -0.11515442 0.10954881 -0.2079538 -0.24705826 -348.3118 0 17200 -348.3118 -348.3118 -0.016020608 -0.024638399 -0.013868154 -0.0095552716 -348.3118 0 17288 -348.3118 -348.3118 -0.080689268 -0.061660896 -0.064391627 -0.11601528 -348.3118 0 Loop time of 10.3879 on 1 procs for 316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.311774294 -348.311804113 -348.311804113 Force two-norm initial, final = 0.142607 0.000182727 Force max component initial, final = 0.0918558 0.000141939 Final line search alpha, max atom move = 1 0.000141939 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6967 | 9.6967 | 9.6967 | 0.0 | 93.35 Neigh | 0.17356 | 0.17356 | 0.17356 | 0.0 | 1.67 Comm | 0.16702 | 0.16702 | 0.16702 | 0.0 | 1.61 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.01 Other | | 0.3497 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52153 ave 52153 max 52153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52153 Ave neighs/atom = 449.595 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 : 17288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17288 -348.30215 -348.30215 15.980968 -73.462345 58.017441 63.387807 -348.30215 0 17300 -348.30218 -348.30218 -1.1397068 -1.3604869 -2.4493333 0.39069965 -348.30218 0 17400 -348.30218 -348.30218 -0.62974115 -2.1392176 -0.15062752 0.40062169 -348.30218 0 17500 -348.30218 -348.30218 -0.85403434 -0.55142763 -0.1243856 -1.8862898 -348.30218 0 17600 -348.30218 -348.30218 0.65815696 0.093467519 0.82249082 1.0585125 -348.30218 0 17700 -348.30218 -348.30218 0.0011976238 0.038868385 -0.0048708873 -0.030404627 -348.30218 0 17800 -348.30218 -348.30218 0.010139824 -0.014718917 0.01496504 0.030173349 -348.30218 0 17900 -348.30218 -348.30218 4.8355046e-05 -3.3293189e-05 -0.00028305423 0.00046141255 -348.30218 0 18000 -348.30218 -348.30218 0.00015228757 0.00015222821 0.00015151415 0.00015312034 -348.30218 0 18100 -348.30218 -348.30218 3.561674e-09 1.1272584e-08 2.9940802e-09 -3.5816422e-09 -348.30218 0 18179 -348.30218 -348.30218 -2.8099431e-09 3.3026546e-09 -2.6484602e-09 -9.0840237e-09 -348.30218 0 Loop time of 28.9836 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.302150765 -348.302180332 -348.302180332 Force two-norm initial, final = 0.140246 1.26165e-11 Force max component initial, final = 0.0898803 1.1114e-11 Final line search alpha, max atom move = 1 1.1114e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.936 | 26.936 | 26.936 | 0.0 | 92.93 Neigh | 0.20198 | 0.20198 | 0.20198 | 0.0 | 0.70 Comm | 0.35886 | 0.35886 | 0.35886 | 0.0 | 1.24 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.08 Other | | 1.464 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 18179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18179 -348.29256 -348.29256 17.053347 -69.445918 56.606405 63.999555 -348.29256 0 18200 -348.29258 -348.29258 2.3038468 -1.5611122 6.2104431 2.2622097 -348.29258 0 18300 -348.29259 -348.29259 1.2862855 1.5844965 -0.5465957 2.8209557 -348.29259 0 18400 -348.29259 -348.29259 0.62539062 0.61912962 0.29499281 0.96204941 -348.29259 0 18500 -348.29259 -348.29259 -0.29714903 -0.44796559 -0.16682421 -0.2766573 -348.29259 0 18600 -348.29259 -348.29259 0.033731227 0.028334931 -0.043118239 0.11597699 -348.29259 0 18700 -348.29259 -348.29259 0.0072858956 0.0069032637 -0.012883499 0.027837922 -348.29259 0 18800 -348.29259 -348.29259 0.00026987774 -0.00042417544 4.8822599e-05 0.0011849861 -348.29259 0 18896 -348.29259 -348.29259 0.00027805168 0.00027199304 0.00028351805 0.00027864397 -348.29259 0 Loop time of 23.3759 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 = -348.292557506 -348.292586945 -348.292586945 Force two-norm initial, final = 0.136693 5.91569e-07 Force max component initial, final = 0.0849676 3.4688e-07 Final line search alpha, max atom move = 1 3.4688e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.83 | 21.83 | 21.83 | 0.0 | 93.38 Neigh | 0.21006 | 0.21006 | 0.21006 | 0.0 | 0.90 Comm | 0.32369 | 0.32369 | 0.32369 | 0.0 | 1.38 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0016229 | 0.0016229 | 0.0016229 | 0.0 | 0.01 Other | | 1.011 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 18896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18896 -348.28303 -348.28303 15.926656 -69.796461 54.605888 62.970541 -348.28303 0 18900 -348.28305 -348.28305 -20.080968 -78.997198 -2.3701043 21.124397 -348.28305 0 19000 -348.28306 -348.28306 0.012822092 0.042113265 -0.52593418 0.52228719 -348.28306 0 19100 -348.28306 -348.28306 0.08046542 0.29726002 0.051323572 -0.10718734 -348.28306 0 19200 -348.28306 -348.28306 0.079528958 0.28222308 0.019474525 -0.063110731 -348.28306 0 19300 -348.28306 -348.28306 0.0067635023 -0.0047244969 0.017994041 0.0070209625 -348.28306 0 19400 -348.28306 -348.28306 -0.0017284026 -0.0026355449 -0.0035224613 0.00097279856 -348.28306 0 19500 -348.28306 -348.28306 -0.00043404007 -0.0014480347 0.00072978123 -0.00058386677 -348.28306 0 19600 -348.28306 -348.28306 -3.5934918e-05 -0.0025509357 0.0022219864 0.00022114453 -348.28306 0 19689 -348.28306 -348.28306 6.234169e-06 6.0961094e-06 7.3402616e-06 5.266136e-06 -348.28306 0 Loop time of 26.2641 on 1 procs for 793 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 = -348.28303203 -348.283060739 -348.283060739 Force two-norm initial, final = 0.134982 1.33576e-08 Force max component initial, final = 0.0853979 8.98086e-09 Final line search alpha, max atom move = 1 8.98086e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.504 | 24.504 | 24.504 | 0.0 | 93.30 Neigh | 0.16011 | 0.16011 | 0.16011 | 0.0 | 0.61 Comm | 0.3916 | 0.3916 | 0.3916 | 0.0 | 1.49 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 1.207 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 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 = 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 : 19689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19689 -348.2736 -348.2736 15.782173 -67.834579 52.80812 62.372978 -348.2736 0 19700 -348.27363 -348.27363 4.7480336 5.3487945 2.5011434 6.3941629 -348.27363 0 19800 -348.27363 -348.27363 1.8483046 0.76941025 2.1895481 2.5859554 -348.27363 0 19900 -348.27363 -348.27363 0.32844726 0.72544424 0.17671624 0.083181301 -348.27363 0 20000 -348.27363 -348.27363 -0.027898299 -0.033983707 -0.026216422 -0.023494768 -348.27363 0 20100 -348.27363 -348.27363 -0.00040386445 8.8262402e-05 -0.0015286428 0.00022878701 -348.27363 0 20200 -348.27363 -348.27363 -5.7441704e-07 8.0077041e-07 -1.6331758e-06 -8.9084576e-07 -348.27363 0 20300 -348.27363 -348.27363 3.6801332e-10 1.0107821e-07 -7.7518208e-08 -2.2455958e-08 -348.27363 0 20358 -348.27363 -348.27363 3.3380288e-08 4.766705e-09 6.2040208e-08 3.333395e-08 -348.27363 0 Loop time of 23.0042 on 1 procs for 669 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 = -348.273603542 -348.27363152 -348.27363152 Force two-norm initial, final = 0.131927 8.67391e-11 Force max component initial, final = 0.0829988 7.59079e-11 Final line search alpha, max atom move = 1 7.59079e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.686 | 21.686 | 21.686 | 0.0 | 94.27 Neigh | 0.15042 | 0.15042 | 0.15042 | 0.0 | 0.65 Comm | 0.3855 | 0.3855 | 0.3855 | 0.0 | 1.68 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.7804 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7661 ave 7661 max 7661 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 = 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 : 20358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20358 -348.2643 -348.2643 15.583606 -65.784333 50.972718 61.562434 -348.2643 0 20400 -348.26433 -348.26433 -3.2871621 -6.6631575 3.0857569 -6.2840858 -348.26433 0 20500 -348.26433 -348.26433 0.22126294 0.19633653 0.072675418 0.39477686 -348.26433 0 20600 -348.26433 -348.26433 0.091881767 0.015457039 0.10001597 0.1601723 -348.26433 0 20700 -348.26433 -348.26433 0.057006083 0.028115618 0.11264361 0.030259024 -348.26433 0 20800 -348.26433 -348.26433 0.068800009 0.092256556 0.06524667 0.0488968 -348.26433 0 20900 -348.26433 -348.26433 -0.027918902 0.0025158459 -0.066476761 -0.019795791 -348.26433 0 21000 -348.26433 -348.26433 -0.011046056 -0.019497767 -0.007979485 -0.0056609159 -348.26433 0 21100 -348.26433 -348.26433 6.6440553e-08 -0.00031509623 -0.00023336124 0.00054865679 -348.26433 0 21179 -348.26433 -348.26433 -3.4807401e-07 -3.4233888e-07 -3.1768109e-07 -3.8420207e-07 -348.26433 0 Loop time of 28.0982 on 1 procs for 821 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 = -348.264304218 -348.264331307 -348.264331307 Force two-norm initial, final = 0.12863 7.75203e-10 Force max component initial, final = 0.0804915 4.70091e-10 Final line search alpha, max atom move = 1 4.70091e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.443 | 26.443 | 26.443 | 0.0 | 94.11 Neigh | 0.057238 | 0.057238 | 0.057238 | 0.0 | 0.20 Comm | 0.39303 | 0.39303 | 0.39303 | 0.0 | 1.40 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018632 | 0.0018632 | 0.0018632 | 0.0 | 0.01 Other | | 1.203 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 21179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21179 -348.25516 -348.25516 15.332968 -63.650824 49.102096 60.547634 -348.25516 0 21200 -348.25519 -348.25519 3.2228285 1.0371916 6.1643089 2.4669849 -348.25519 0 21300 -348.25519 -348.25519 -1.1488188 0.17459357 -3.5944477 -0.026602198 -348.25519 0 21400 -348.25519 -348.25519 -0.43172257 -0.30073079 -0.44209567 -0.55234126 -348.25519 0 21500 -348.25519 -348.25519 -0.14202432 -0.037862547 -0.20554949 -0.18266091 -348.25519 0 21600 -348.25519 -348.25519 -0.0018784889 0.0026560104 -0.0136845 0.0053930234 -348.25519 0 21700 -348.25519 -348.25519 -0.0014698987 -0.00067225533 -0.0034731004 -0.00026434035 -348.25519 0 21800 -348.25519 -348.25519 -0.00015885119 -0.00049097497 0.0023712855 -0.0023568641 -348.25519 0 21900 -348.25519 -348.25519 -1.2912554e-06 -6.6357241e-06 5.6977432e-06 -2.9357852e-06 -348.25519 0 21999 -348.25519 -348.25519 4.5494933e-08 7.5163694e-08 1.8192759e-08 4.3128347e-08 -348.25519 0 Loop time of 28.0381 on 1 procs for 820 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 = -348.255164615 -348.255190674 -348.255190674 Force two-norm initial, final = 0.1251 1.09932e-10 Force max component initial, final = 0.0778822 9.19745e-11 Final line search alpha, max atom move = 1 9.19745e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.429 | 26.429 | 26.429 | 0.0 | 94.26 Neigh | 0.094875 | 0.094875 | 0.094875 | 0.0 | 0.34 Comm | 0.32276 | 0.32276 | 0.32276 | 0.0 | 1.15 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.022248 | 0.022248 | 0.022248 | 0.0 | 0.08 Other | | 1.169 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 13 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 : 21999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21999 -348.24621 -348.24621 15.032549 -61.438795 47.198805 59.337638 -348.24621 0 22000 -348.24622 -348.24622 -15.695187 -17.561985 -4.8465523 -24.677023 -348.24622 0 22100 -348.24624 -348.24624 1.8067259 0.67589378 0.49562197 4.2486619 -348.24624 0 22200 -348.24624 -348.24624 1.042787 0.87306307 0.77048316 1.4848147 -348.24624 0 22300 -348.24624 -348.24624 -0.12490813 -0.017658175 -0.90565995 0.54859375 -348.24624 0 22400 -348.24624 -348.24624 0.017098785 0.0035478489 0.0014965245 0.04625198 -348.24624 0 22500 -348.24624 -348.24624 -0.00011669761 -0.00017058993 -0.00076156588 0.00058206297 -348.24624 0 22600 -348.24624 -348.24624 0.00031809151 0.00037805059 0.00010638101 0.00046984295 -348.24624 0 22700 -348.24624 -348.24624 2.9914677e-07 2.3566636e-06 -8.4395707e-08 -1.3748276e-06 -348.24624 0 22800 -348.24624 -348.24624 -2.3083579e-08 -4.3026354e-08 -1.1371545e-08 -1.485284e-08 -348.24624 0 22880 -348.24624 -348.24624 -5.9879467e-10 -6.5365425e-10 -1.2079238e-09 6.5194058e-11 -348.24624 0 Loop time of 30.1809 on 1 procs for 881 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 = -348.246213838 -348.246238741 -348.246238741 Force two-norm initial, final = 0.121347 2.38623e-12 Force max component initial, final = 0.0751768 1.478e-12 Final line search alpha, max atom move = 1 1.478e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.444 | 28.444 | 28.444 | 0.0 | 94.24 Neigh | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.38 Comm | 0.49922 | 0.49922 | 0.49922 | 0.0 | 1.65 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 1.12 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52141 ave 52141 max 52141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52141 Ave neighs/atom = 449.491 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 : 22880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22880 -348.23748 -348.23748 14.684658 -59.152867 45.265289 57.941552 -348.23748 0 22900 -348.2375 -348.2375 1.2981151 1.3698631 -1.3228284 3.8473107 -348.2375 0 23000 -348.2375 -348.2375 -0.55252666 0.17245886 0.48294496 -2.3129838 -348.2375 0 23100 -348.2375 -348.2375 -0.11087635 -0.25181483 -0.15540178 0.074587567 -348.2375 0 23200 -348.2375 -348.2375 0.041149737 -0.025303501 -0.013951922 0.16270463 -348.2375 0 23300 -348.2375 -348.2375 0.0042711981 -0.015513339 0.0094551213 0.018871812 -348.2375 0 23400 -348.2375 -348.2375 0.023376139 0.020014494 0.03941216 0.010701763 -348.2375 0 23428 -348.2375 -348.2375 -0.0083233601 -0.0064230893 -0.010858518 -0.0076884731 -348.2375 0 Loop time of 18.7472 on 1 procs for 548 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 = -348.237479544 -348.237503182 -348.237503182 Force two-norm initial, final = 0.117379 1.82199e-05 Force max component initial, final = 0.0723808 1.32866e-05 Final line search alpha, max atom move = 1 1.32866e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.704 | 17.704 | 17.704 | 0.0 | 94.44 Neigh | 0.084052 | 0.084052 | 0.084052 | 0.0 | 0.45 Comm | 0.2448 | 0.2448 | 0.2448 | 0.0 | 1.31 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.7123 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23428 -348.22899 -348.22899 15.301412 -54.626055 43.52988 57.000411 -348.22899 0 23500 -348.22901 -348.22901 -0.079894941 0.50795959 -1.0355629 0.28791848 -348.22901 0 23600 -348.22901 -348.22901 0.073020643 -0.054825126 0.1888943 0.08499275 -348.22901 0 23700 -348.22901 -348.22901 0.024062751 -0.088040763 0.080793224 0.079435791 -348.22901 0 23800 -348.22901 -348.22901 -0.025624123 -0.017698646 -0.032048965 -0.027124758 -348.22901 0 23900 -348.22901 -348.22901 -0.030640948 -0.033176877 -0.024239818 -0.03450615 -348.22901 0 23943 -348.22901 -348.22901 0.0057525041 0.0067001561 0.028480564 -0.017923208 -348.22901 0 Loop time of 17.7107 on 1 procs for 515 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 = -348.228990135 -348.229012594 -348.229012594 Force two-norm initial, final = 0.112218 5.44741e-05 Force max component initial, final = 0.069748 3.48497e-05 Final line search alpha, max atom move = 1 3.48497e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 93.44 Neigh | 0.098853 | 0.098853 | 0.098853 | 0.0 | 0.56 Comm | 0.27234 | 0.27234 | 0.27234 | 0.0 | 1.54 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.01 Other | | 0.7897 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 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 : 23943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23943 -348.22077 -348.22077 13.843257 -54.4051 41.339161 54.595709 -348.22077 0 24000 -348.22079 -348.22079 -0.74023551 -2.3752841 2.2721986 -2.117621 -348.22079 0 24100 -348.22079 -348.22079 0.062636826 0.1316753 0.2593508 -0.20311562 -348.22079 0 24200 -348.22079 -348.22079 0.11134516 0.18986117 0.13636216 0.0078121421 -348.22079 0 24300 -348.22079 -348.22079 0.010304209 0.034383635 -0.038855879 0.03538487 -348.22079 0 24331 -348.22079 -348.22079 0.03594499 -0.0046993202 -0.041509761 0.15404405 -348.22079 0 Loop time of 13.464 on 1 procs for 388 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 = -348.220771396 -348.220792256 -348.220792256 Force two-norm initial, final = 0.108853 0.000203178 Force max component initial, final = 0.0668066 0.000188495 Final line search alpha, max atom move = 1 0.000188495 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 93.64 Neigh | 0.15852 | 0.15852 | 0.15852 | 0.0 | 1.18 Comm | 0.20776 | 0.20776 | 0.20776 | 0.0 | 1.54 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.01 Other | | 0.4885 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52130 ave 52130 max 52130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52130 Ave neighs/atom = 449.397 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 : 24331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24331 -348.21284 -348.21284 13.397322 -51.934685 39.258533 52.868119 -348.21284 0 24400 -348.21286 -348.21286 0.0019009082 -0.12563314 -0.080074931 0.21141079 -348.21286 0 24500 -348.21286 -348.21286 0.063660361 0.026597379 -0.012210479 0.17659418 -348.21286 0 24600 -348.21286 -348.21286 -0.034008843 -0.083590134 -0.061114749 0.042678353 -348.21286 0 24700 -348.21286 -348.21286 -0.011885881 -0.048255021 0.0059099466 0.0066874302 -348.21286 0 24800 -348.21286 -348.21286 -0.03223912 -0.033394103 -0.035741233 -0.027582024 -348.21286 0 24900 -348.21286 -348.21286 0.0043052882 -0.00078463468 0.0032660913 0.010434408 -348.21286 0 25000 -348.21286 -348.21286 0.0060490831 -0.0072915738 0.01509864 0.010340183 -348.21286 0 25100 -348.21286 -348.21286 -0.00081080869 0.0001150245 0.00014536526 -0.0026928158 -348.21286 0 25146 -348.21286 -348.21286 0.00045528173 0.0012230348 0.0010930379 -0.00095022752 -348.21286 0 Loop time of 28.0531 on 1 procs for 815 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 = -348.212843282 -348.212862908 -348.212862908 Force two-norm initial, final = 0.104396 3.04725e-06 Force max component initial, final = 0.0646935 1.49667e-06 Final line search alpha, max atom move = 1 1.49667e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.145 | 26.145 | 26.145 | 0.0 | 93.20 Neigh | 0.20445 | 0.20445 | 0.20445 | 0.0 | 0.73 Comm | 0.46876 | 0.46876 | 0.46876 | 0.0 | 1.67 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.01 Other | | 1.232 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 25146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25146 -348.20523 -348.20523 12.845931 -49.390941 37.269125 50.659608 -348.20523 0 25200 -348.20525 -348.20525 0.39703469 0.35846239 0.63771368 0.19492798 -348.20525 0 25300 -348.20525 -348.20525 0.12912614 0.14909625 -0.01761881 0.25590099 -348.20525 0 25400 -348.20525 -348.20525 0.05770277 -0.067567402 0.12060118 0.12007454 -348.20525 0 25500 -348.20525 -348.20525 -0.029953525 -0.040500882 -0.039938143 -0.0094215486 -348.20525 0 25600 -348.20525 -348.20525 -0.0023368245 0.033613189 -0.026432869 -0.014190794 -348.20525 0 25700 -348.20525 -348.20525 -0.0035355241 0.015657174 -0.0031706284 -0.023093118 -348.20525 0 25800 -348.20525 -348.20525 -0.0057424859 -0.0097681826 -0.016708514 0.0092492393 -348.20525 0 25900 -348.20525 -348.20525 -0.0010004647 -0.0016989382 -0.0008074448 -0.00049501108 -348.20525 0 26000 -348.20525 -348.20525 -2.9513497e-07 -9.859214e-07 5.9709462e-06 -5.8704297e-06 -348.20525 0 26100 -348.20525 -348.20525 1.8172757e-09 5.5787314e-09 -7.9702907e-09 7.8433865e-09 -348.20525 0 26153 -348.20525 -348.20525 -1.2837871e-08 4.2147848e-09 -4.0856237e-08 -1.872161e-09 -348.20525 0 Loop time of 34.4648 on 1 procs for 1007 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 = -348.205228973 -348.205246909 -348.205246909 Force two-norm initial, final = 0.0995744 5.34004e-11 Force max component initial, final = 0.0619911 4.99944e-11 Final line search alpha, max atom move = 1 4.99944e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.402 | 32.402 | 32.402 | 0.0 | 94.01 Neigh | 0.067754 | 0.067754 | 0.067754 | 0.0 | 0.20 Comm | 0.47374 | 0.47374 | 0.47374 | 0.0 | 1.37 Output | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.05 Modify | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.01 Other | | 1.503 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 26153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26153 -348.19795 -348.19795 12.295019 -46.801158 35.21614 48.470076 -348.19795 0 26200 -348.19796 -348.19796 0.34138206 2.1485601 -2.1144507 0.99003685 -348.19796 0 26300 -348.19796 -348.19796 0.11076549 -0.59713304 0.60565428 0.32377523 -348.19796 0 26400 -348.19796 -348.19796 0.045480168 0.18644373 -0.22397708 0.17397385 -348.19796 0 26500 -348.19796 -348.19796 -0.06374972 0.25939503 -0.022885161 -0.42775903 -348.19796 0 26600 -348.19796 -348.19796 0.021354558 0.0047743514 -0.02064815 0.079937472 -348.19796 0 26700 -348.19796 -348.19796 -0.015662297 -0.011665287 -0.014759068 -0.020562537 -348.19796 0 26800 -348.19796 -348.19796 -0.00017762587 -0.0057887336 -0.0042255935 0.0094814495 -348.19796 0 26900 -348.19796 -348.19796 0.0031557944 0.0084780879 0.002145553 -0.0011562576 -348.19796 0 27000 -348.19796 -348.19796 3.6218663e-05 0.00029386881 0.00016055818 -0.000345771 -348.19796 0 27100 -348.19796 -348.19796 -1.9851928e-05 1.7537737e-05 0.00015266247 -0.00022975599 -348.19796 0 27200 -348.19796 -348.19796 1.0976052e-06 -1.6176285e-06 1.4966136e-05 -1.0055692e-05 -348.19796 0 27284 -348.19796 -348.19796 6.6402757e-07 1.1367653e-06 -5.23442e-09 8.6055179e-07 -348.19796 0 Loop time of 38.7113 on 1 procs for 1131 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 = -348.197947956 -348.197964248 -348.197964248 Force two-norm initial, final = 0.0946878 1.74635e-09 Force max component initial, final = 0.0593125 1.39111e-09 Final line search alpha, max atom move = 1 1.39111e-09 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.329 | 36.329 | 36.329 | 0.0 | 93.85 Neigh | 0.090908 | 0.090908 | 0.090908 | 0.0 | 0.23 Comm | 0.6746 | 0.6746 | 0.6746 | 0.0 | 1.74 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.002542 | 0.002542 | 0.002542 | 0.0 | 0.01 Other | | 1.613 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 27284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27284 -348.19102 -348.19102 11.71113 -44.161219 33.146251 46.148357 -348.19102 0 27300 -348.19103 -348.19103 -15.037645 -20.333627 -11.935243 -12.844066 -348.19103 0 27400 -348.19103 -348.19103 0.31247056 0.072298845 0.43419992 0.4309129 -348.19103 0 27500 -348.19103 -348.19103 -0.042100975 0.40545326 -0.31018485 -0.22157134 -348.19103 0 27600 -348.19103 -348.19103 -0.025489138 -0.010922191 -0.1032125 0.037667272 -348.19103 0 27700 -348.19103 -348.19103 -0.0082536454 -0.015560402 -0.018304994 0.0091044594 -348.19103 0 27704 -348.19103 -348.19103 0.005236248 -0.0045849809 0.0049785185 0.015315206 -348.19103 0 Loop time of 14.4378 on 1 procs for 420 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 = -348.191019433 -348.191034216 -348.191034216 Force two-norm initial, final = 0.0896474 2.9589e-05 Force max component initial, final = 0.0564721 1.87412e-05 Final line search alpha, max atom move = 1 1.87412e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.373 | 13.373 | 13.373 | 0.0 | 92.62 Neigh | 0.071609 | 0.071609 | 0.071609 | 0.0 | 0.50 Comm | 0.22101 | 0.22101 | 0.22101 | 0.0 | 1.53 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.15 Other | | 0.7506 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 27704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27704 -348.18446 -348.18446 11.10096 -41.481 31.065209 43.718671 -348.18446 0 27800 -348.18447 -348.18447 -0.25685808 0.51738036 -0.47314437 -0.81481023 -348.18447 0 27900 -348.18447 -348.18447 0.11589334 0.18635777 -0.097906596 0.25922884 -348.18447 0 28000 -348.18447 -348.18447 0.010372214 0.078043389 0.074329684 -0.12125643 -348.18447 0 28100 -348.18447 -348.18447 0.10930056 0.089317331 0.17386037 0.064723988 -348.18447 0 28200 -348.18447 -348.18447 -0.0015194829 0.0099508443 -0.0020796735 -0.01242962 -348.18447 0 28256 -348.18447 -348.18447 -0.00018317978 -8.3478512e-05 0.0002288992 -0.00069496002 -348.18447 0 Loop time of 18.9329 on 1 procs for 552 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 = -348.184461503 -348.184474742 -348.184474742 Force two-norm initial, final = 0.0844829 1.0336e-06 Force max component initial, final = 0.0534995 8.5043e-07 Final line search alpha, max atom move = 1 8.5043e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.718 | 17.718 | 17.718 | 0.0 | 93.58 Neigh | 0.077399 | 0.077399 | 0.077399 | 0.0 | 0.41 Comm | 0.30638 | 0.30638 | 0.30638 | 0.0 | 1.62 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.021647 | 0.021647 | 0.021647 | 0.0 | 0.11 Other | | 0.8093 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 28256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28256 -348.17829 -348.17829 10.450911 -38.749737 28.959363 41.143107 -348.17829 0 28300 -348.1783 -348.1783 0.79503277 0.70355083 0.54090113 1.1406464 -348.1783 0 28400 -348.1783 -348.1783 0.024839969 0.13164197 0.018367347 -0.075489412 -348.1783 0 28500 -348.1783 -348.1783 -0.17432832 -0.043919885 -0.19471426 -0.28435081 -348.1783 0 28600 -348.1783 -348.1783 0.024916907 0.061602382 0.085043826 -0.071895486 -348.1783 0 28700 -348.1783 -348.1783 -0.0094380546 0.020012573 -0.002317935 -0.046008802 -348.1783 0 28800 -348.1783 -348.1783 0.011585466 0.0070318351 -0.0044338871 0.032158449 -348.1783 0 28900 -348.1783 -348.1783 -0.012662785 -0.011699349 -0.0067945075 -0.019494499 -348.1783 0 29000 -348.1783 -348.1783 3.6645782e-05 -0.0021072802 0.0017660212 0.00045119641 -348.1783 0 29100 -348.1783 -348.1783 9.1136332e-08 1.347205e-07 5.2876058e-09 1.3340089e-07 -348.1783 0 29200 -348.1783 -348.1783 2.0958027e-09 -2.5742536e-08 1.6709712e-08 1.5320233e-08 -348.1783 0 29224 -348.1783 -348.1783 1.7752322e-08 1.5035758e-08 -2.1155531e-09 4.0336762e-08 -348.1783 0 Loop time of 33.3954 on 1 procs for 968 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 = -348.178290764 -348.178302466 -348.178302466 Force two-norm initial, final = 0.0791462 5.77405e-11 Force max component initial, final = 0.0503483 4.93611e-11 Final line search alpha, max atom move = 1 4.93611e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.257 | 31.257 | 31.257 | 0.0 | 93.60 Neigh | 0.060891 | 0.060891 | 0.060891 | 0.0 | 0.18 Comm | 0.58323 | 0.58323 | 0.58323 | 0.0 | 1.75 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0024188 | 0.0024188 | 0.0024188 | 0.0 | 0.01 Other | | 1.491 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 29224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29224 -348.17252 -348.17252 9.7794544 -35.985045 26.844912 38.478497 -348.17252 0 29300 -348.17253 -348.17253 0.28936323 2.5692968 1.5466503 -3.2478574 -348.17253 0 29400 -348.17253 -348.17253 0.22372155 0.20170425 0.2483248 0.2211356 -348.17253 0 29500 -348.17253 -348.17253 0.055675676 -0.031587053 0.042287579 0.1563265 -348.17253 0 29600 -348.17253 -348.17253 -0.00022355333 -0.0019591906 -0.00084724449 0.002135775 -348.17253 0 29611 -348.17253 -348.17253 0.00015183587 -7.6274412e-05 0.00053503506 -3.253045e-06 -348.17253 0 Loop time of 13.256 on 1 procs for 387 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 = -348.172522524 -348.172532763 -348.172532763 Force two-norm initial, final = 0.0737065 5.53981e-06 Force max component initial, final = 0.047088 1.15098e-06 Final line search alpha, max atom move = 1 1.15098e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 93.23 Neigh | 0.046634 | 0.046634 | 0.046634 | 0.0 | 0.35 Comm | 0.2434 | 0.2434 | 0.2434 | 0.0 | 1.84 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.01 Other | | 0.6058 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 29611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29611 -348.16717 -348.16717 9.0830801 -33.185882 24.719355 35.715767 -348.16717 0 29700 -348.16718 -348.16718 1.0944644 1.470666 0.81962446 0.99310264 -348.16718 0 29800 -348.16718 -348.16718 -0.19074773 -0.48503486 -0.2980936 0.21088526 -348.16718 0 29900 -348.16718 -348.16718 -0.023003917 -0.1050914 -0.014668697 0.05074835 -348.16718 0 29931 -348.16718 -348.16718 0.086614378 0.10831228 0.071928691 0.079602168 -348.16718 0 Loop time of 11.0041 on 1 procs for 320 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.167170914 -348.167179744 -348.167179744 Force two-norm initial, final = 0.0681534 0.000203853 Force max component initial, final = 0.0437076 0.000132552 Final line search alpha, max atom move = 1 0.000132552 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 94.53 Neigh | 0.076751 | 0.076751 | 0.076751 | 0.0 | 0.70 Comm | 0.14878 | 0.14878 | 0.14878 | 0.0 | 1.35 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.01 Other | | 0.3754 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 29931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29931 -348.16225 -348.16225 8.4502708 -30.24691 22.654107 32.943615 -348.16225 0 30000 -348.16226 -348.16226 -1.5541131 -1.4356222 -0.11911637 -3.1076009 -348.16226 0 30100 -348.16226 -348.16226 0.4645712 0.50072979 0.86336864 0.029615166 -348.16226 0 30200 -348.16226 -348.16226 -0.12966536 -0.054518918 -0.1602784 -0.17419876 -348.16226 0 30300 -348.16226 -348.16226 -0.003511694 -0.0091676785 -0.0073574719 0.0059900685 -348.16226 0 30400 -348.16226 -348.16226 0.0009015798 0.015133137 -0.0016907422 -0.010737656 -348.16226 0 30500 -348.16226 -348.16226 -0.0031664271 0.0014024692 -0.0035508494 -0.007350901 -348.16226 0 30516 -348.16226 -348.16226 -0.00010141974 -0.00051385967 -0.00091276552 0.001122366 -348.16226 0 Loop time of 20.0811 on 1 procs for 585 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.162248798 -348.162256306 -348.162256306 Force two-norm initial, final = 0.062521 3.14418e-06 Force max component initial, final = 0.0403155 1.37351e-06 Final line search alpha, max atom move = 1 1.37351e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.858 | 18.858 | 18.858 | 0.0 | 93.91 Neigh | 0.05055 | 0.05055 | 0.05055 | 0.0 | 0.25 Comm | 0.23552 | 0.23552 | 0.23552 | 0.0 | 1.17 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.01 Other | | 0.9357 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 30516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30516 -348.15777 -348.15777 7.6236307 -27.496898 20.435241 29.932548 -348.15777 0 30600 -348.15777 -348.15777 -0.77874025 -0.442726 -1.3074901 -0.58600468 -348.15777 0 30700 -348.15777 -348.15777 0.047448528 0.041021234 -0.036177476 0.13750182 -348.15777 0 30797 -348.15777 -348.15777 -0.00385891 -0.12414161 -0.0062746104 0.11883949 -348.15777 0 Loop time of 9.73967 on 1 procs for 281 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 = -348.15776786 -348.157774105 -348.157774105 Force two-norm initial, final = 0.0567473 0.000214332 Force max component initial, final = 0.036631 0.000151926 Final line search alpha, max atom move = 1 0.000151926 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1785 | 9.1785 | 9.1785 | 0.0 | 94.24 Neigh | 0.047121 | 0.047121 | 0.047121 | 0.0 | 0.48 Comm | 0.082346 | 0.082346 | 0.082346 | 0.0 | 0.85 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.021087 | 0.021087 | 0.021087 | 0.0 | 0.22 Other | | 0.4105 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 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 : 30797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30797 -348.15374 -348.15374 6.8614827 -24.736901 18.275938 27.045412 -348.15374 0 30800 -348.15374 -348.15374 -1.7423976 -4.167468 -13.466693 12.406969 -348.15374 0 30900 -348.15374 -348.15374 -0.65303323 -0.9846631 0.76082324 -1.7352598 -348.15374 0 31000 -348.15374 -348.15374 0.15444021 0.13764146 0.44517415 -0.11949497 -348.15374 0 31057 -348.15374 -348.15374 0.0014103498 0.012192298 0.029825048 -0.037786297 -348.15374 0 Loop time of 9.00124 on 1 procs for 260 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 = -348.153738488 -348.153743626 -348.153743626 Force two-norm initial, final = 0.0510966 7.50361e-05 Force max component initial, final = 0.033098 4.62424e-05 Final line search alpha, max atom move = 1 4.62424e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4673 | 8.4673 | 8.4673 | 0.0 | 94.07 Neigh | 0.047252 | 0.047252 | 0.047252 | 0.0 | 0.52 Comm | 0.081959 | 0.081959 | 0.081959 | 0.0 | 0.91 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.01 Other | | 0.404 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31057 -348.15017 -348.15017 6.0917044 -21.6942 16.15052 23.818794 -348.15017 0 31100 -348.15017 -348.15017 1.6882699 0.75560042 2.5929397 1.7162695 -348.15017 0 31200 -348.15017 -348.15017 0.079879009 0.18340187 0.054953569 0.0012815867 -348.15017 0 31300 -348.15017 -348.15017 0.0041979308 0.021206915 0.0010995095 -0.0097126319 -348.15017 0 31314 -348.15017 -348.15017 0.0058132032 -0.019898578 0.016688381 0.020649807 -348.15017 0 Loop time of 8.8743 on 1 procs for 257 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 = -348.150170158 -348.150174175 -348.150174175 Force two-norm initial, final = 0.0449819 5.56916e-05 Force max component initial, final = 0.0291495 2.52712e-05 Final line search alpha, max atom move = 1 2.52712e-05 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2066 | 8.2066 | 8.2066 | 0.0 | 92.48 Neigh | 0.0071459 | 0.0071459 | 0.0071459 | 0.0 | 0.08 Comm | 0.096709 | 0.096709 | 0.096709 | 0.0 | 1.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.01 Other | | 0.5632 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31314 -348.14707 -348.14707 5.3067309 -18.801184 13.970191 20.751186 -348.14707 0 31400 -348.14707 -348.14707 -0.088255409 -0.42627406 0.061845555 0.099662275 -348.14707 0 31500 -348.14707 -348.14707 -0.14893526 -0.061668342 -0.17997868 -0.20515875 -348.14707 0 31600 -348.14707 -348.14707 -0.054983885 -0.095125782 -0.13684457 0.067018694 -348.14707 0 31700 -348.14707 -348.14707 0.00020217764 0.0065170328 0.0050191421 -0.010929642 -348.14707 0 31791 -348.14707 -348.14707 0.021696143 0.016853833 0.022130116 0.026104481 -348.14707 0 Loop time of 16.3746 on 1 procs for 477 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 = -348.147070819 -348.147073906 -348.147073906 Force two-norm initial, final = 0.0390749 4.72691e-05 Force max component initial, final = 0.0253955 3.19468e-05 Final line search alpha, max atom move = 1 3.19468e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 93.67 Neigh | 0.048052 | 0.048052 | 0.048052 | 0.0 | 0.29 Comm | 0.19691 | 0.19691 | 0.19691 | 0.0 | 1.20 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.7903 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31791 -348.14445 -348.14445 4.5208181 -15.823017 11.803422 17.582049 -348.14445 0 31800 -348.14445 -348.14445 4.2486098 -3.2125595 4.4785832 11.479805 -348.14445 0 31900 -348.14445 -348.14445 -0.11525915 -0.012665695 -0.38252789 0.049416145 -348.14445 0 32000 -348.14445 -348.14445 -0.012612095 -0.1018736 -0.0071082485 0.071145564 -348.14445 0 32100 -348.14445 -348.14445 -0.023703389 -0.035062655 -0.024171314 -0.011876199 -348.14445 0 32200 -348.14445 -348.14445 -0.00082447436 -0.00076886275 -0.00098401018 -0.00072055016 -348.14445 0 32300 -348.14445 -348.14445 1.3028849e-06 9.5616413e-07 1.6398211e-06 1.3126694e-06 -348.14445 0 32400 -348.14445 -348.14445 1.6823092e-08 4.513006e-08 -2.9333655e-08 3.4672872e-08 -348.14445 0 32429 -348.14445 -348.14445 2.4533667e-08 -4.7937106e-09 4.7335856e-08 3.1058855e-08 -348.14445 0 Loop time of 21.8279 on 1 procs for 638 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 = -348.144447555 -348.144449832 -348.144449832 Force two-norm initial, final = 0.0330296 7.13841e-11 Force max component initial, final = 0.0215172 5.79303e-11 Final line search alpha, max atom move = 1 5.79303e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.399 | 20.399 | 20.399 | 0.0 | 93.46 Neigh | 0.06443 | 0.06443 | 0.06443 | 0.0 | 0.30 Comm | 0.3392 | 0.3392 | 0.3392 | 0.0 | 1.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 1.023 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32429 -348.14231 -348.14231 3.6869016 -12.884907 9.6049835 14.340628 -348.14231 0 32500 -348.14231 -348.14231 -0.14216816 -0.068908256 -0.36769716 0.010100919 -348.14231 0 32600 -348.14231 -348.14231 0.042481089 0.033992273 0.052984364 0.04046663 -348.14231 0 32700 -348.14231 -348.14231 0.0036117593 0.0042378792 0.00065028374 0.0059471149 -348.14231 0 32800 -348.14231 -348.14231 0.0011555267 0.0041151218 -0.0043763228 0.0037277812 -348.14231 0 32900 -348.14231 -348.14231 7.9442849e-05 7.6630994e-05 5.7480667e-05 0.00010421688 -348.14231 0 33000 -348.14231 -348.14231 -3.5880812e-08 -5.0909603e-08 -2.156975e-08 -3.5163083e-08 -348.14231 0 33038 -348.14231 -348.14231 -5.5561232e-10 -1.6089527e-08 2.5475372e-08 -1.1052681e-08 -348.14231 0 Loop time of 20.8152 on 1 procs for 609 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 = -348.142306254 -348.142307843 -348.142307843 Force two-norm initial, final = 0.0269417 5.03126e-11 Force max component initial, final = 0.0175504 3.11773e-11 Final line search alpha, max atom move = 1 3.11773e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.73 | 19.73 | 19.73 | 0.0 | 94.78 Neigh | 0.028415 | 0.028415 | 0.028415 | 0.0 | 0.14 Comm | 0.27947 | 0.27947 | 0.27947 | 0.0 | 1.34 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.050283 | 0.050283 | 0.050283 | 0.0 | 0.24 Other | | 0.7273 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52116 ave 52116 max 52116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52116 Ave neighs/atom = 449.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33038 -348.14065 -348.14065 2.8662545 -9.9191822 7.4255226 11.092423 -348.14065 0 33100 -348.14065 -348.14065 0.069468134 -0.15268213 0.19741976 0.16366677 -348.14065 0 33200 -348.14065 -348.14065 -0.04984557 -0.33128525 0.016775263 0.16497327 -348.14065 0 33300 -348.14065 -348.14065 0.006078038 0.0089861846 -0.029186738 0.038434667 -348.14065 0 33400 -348.14065 -348.14065 5.3865724e-05 -0.00010086085 0.00030530423 -4.2846198e-05 -348.14065 0 33500 -348.14065 -348.14065 4.2690871e-07 3.6089885e-06 2.3219928e-06 -4.6502552e-06 -348.14065 0 33574 -348.14065 -348.14065 -3.9230344e-08 -1.0941423e-08 -9.0706003e-09 -9.7679009e-08 -348.14065 0 Loop time of 18.4626 on 1 procs for 536 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.140651684 -348.140652719 -348.140652719 Force two-norm initial, final = 0.0208452 1.23287e-10 Force max component initial, final = 0.0135752 1.19542e-10 Final line search alpha, max atom move = 1 1.19542e-10 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.385 | 17.385 | 17.385 | 0.0 | 94.16 Neigh | 0.024525 | 0.024525 | 0.024525 | 0.0 | 0.13 Comm | 0.34136 | 0.34136 | 0.34136 | 0.0 | 1.85 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.0011935 | 0.0011935 | 0.0011935 | 0.0 | 0.01 Other | | 0.7105 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52118 ave 52118 max 52118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52118 Ave neighs/atom = 449.293 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 : 33574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33574 -348.13949 -348.13949 1.5249992 -8.3747111 5.2138314 7.7358773 -348.13949 0 33600 -348.13949 -348.13949 -0.04369227 -0.88802785 0.72581522 0.031135815 -348.13949 0 33700 -348.13949 -348.13949 0.12771816 0.19099941 -0.044908721 0.23706379 -348.13949 0 33800 -348.13949 -348.13949 -0.062630886 -0.12668199 -0.12320425 0.061993583 -348.13949 0 33900 -348.13949 -348.13949 -0.020324443 0.075162594 0.033432441 -0.16956836 -348.13949 0 34000 -348.13949 -348.13949 -0.0049520336 0.034728781 -0.022554819 -0.027030062 -348.13949 0 34100 -348.13949 -348.13949 -0.0038566666 -0.003548744 -0.0029305112 -0.0050907447 -348.13949 0 34200 -348.13949 -348.13949 -0.0015938064 -0.0019716339 -0.0012762583 -0.0015335271 -348.13949 0 34300 -348.13949 -348.13949 2.0183734e-05 -9.7959118e-05 8.9062856e-05 6.9447463e-05 -348.13949 0 34400 -348.13949 -348.13949 5.383804e-08 3.7719035e-08 1.8653515e-08 1.0514157e-07 -348.13949 0 34474 -348.13949 -348.13949 -1.0662586e-08 4.7935e-09 -5.9057463e-09 -3.0875511e-08 -348.13949 0 Loop time of 30.8621 on 1 procs for 900 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 = -348.139487866 -348.139488491 -348.139488491 Force two-norm initial, final = 0.0157351 4.29544e-11 Force max component initial, final = 0.0102492 3.77863e-11 Final line search alpha, max atom move = 1 3.77863e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.947 | 28.947 | 28.947 | 0.0 | 93.80 Neigh | 0.0032799 | 0.0032799 | 0.0032799 | 0.0 | 0.01 Comm | 0.59818 | 0.59818 | 0.59818 | 0.0 | 1.94 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022385 | 0.022385 | 0.022385 | 0.0 | 0.07 Other | | 1.29 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 34474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34474 -348.13882 -348.13882 1.7041253 -2.5852599 3.0894421 4.6081936 -348.13882 0 34500 -348.13882 -348.13882 -0.13776443 -0.031837814 -0.12621055 -0.25524493 -348.13882 0 34600 -348.13882 -348.13882 0.30608128 0.22983101 0.2257573 0.46265553 -348.13882 0 34700 -348.13882 -348.13882 -0.00066816424 -0.0039836229 -0.000110811 0.0020899412 -348.13882 0 34704 -348.13882 -348.13882 -0.0025052271 -0.0022742546 -0.0028839762 -0.0023574504 -348.13882 0 Loop time of 7.96117 on 1 procs for 230 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 = -348.138821248 -348.13882159 -348.13882159 Force two-norm initial, final = 0.00793993 6.91552e-06 Force max component initial, final = 0.00563965 3.5295e-06 Final line search alpha, max atom move = 1 3.5295e-06 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4813 | 7.4813 | 7.4813 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19684 | 0.19684 | 0.19684 | 0.0 | 2.47 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.01 Other | | 0.2824 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34704 -348.13865 -348.13865 0.34992853 -1.0443588 0.87266776 1.2214766 -348.13865 0 34800 -348.13865 -348.13865 0.059648027 0.21208906 0.10102829 -0.13417327 -348.13865 0 34900 -348.13865 -348.13865 -0.063448864 -0.036514536 0.027881686 -0.18171374 -348.13865 0 35000 -348.13865 -348.13865 -0.0036868599 -0.0054914472 -0.007544856 0.0019757234 -348.13865 0 35049 -348.13865 -348.13865 0.015468786 0.014938367 0.020685459 0.010782532 -348.13865 0 Loop time of 11.8256 on 1 procs for 345 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138650393 -348.138650613 -348.138650613 Force two-norm initial, final = 0.00307717 3.41475e-05 Force max component initial, final = 0.00149488 2.53156e-05 Final line search alpha, max atom move = 1 2.53156e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.047 | 11.047 | 11.047 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.232 | 0.232 | 0.232 | 0.0 | 1.96 Output | 0.020491 | 0.020491 | 0.020491 | 0.0 | 0.17 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.5249 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35049 -348.13898 -348.13898 0.037828001 3.1494483 -1.2872071 -1.7487572 -348.13898 0 35100 -348.13898 -348.13898 -0.19368252 -0.72161076 0.15005078 -0.0094875807 -348.13898 0 35149 -348.13898 -348.13898 -0.067747747 -0.092495887 -0.06968702 -0.041060333 -348.13898 0 Loop time of 3.48502 on 1 procs for 100 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 = -348.138976732 -348.13897695 -348.13897695 Force two-norm initial, final = 0.00515123 0.000176586 Force max component initial, final = 0.0038544 0.000113199 Final line search alpha, max atom move = 1 0.000113199 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2707 | 3.2707 | 3.2707 | 0.0 | 93.85 Neigh | 0.02426 | 0.02426 | 0.02426 | 0.0 | 0.70 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 0.83 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Other | | 0.1608 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 35149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35149 -348.1398 -348.1398 -1.400867 4.7830903 -3.5603939 -5.4252974 -348.1398 0 35200 -348.1398 -348.1398 -0.12940327 -0.43953844 -0.1171896 0.16851823 -348.1398 0 35300 -348.1398 -348.1398 0.23890526 0.2015963 0.28706074 0.22805876 -348.1398 0 35400 -348.1398 -348.1398 -0.033261761 -0.30560047 -0.050086667 0.25590186 -348.1398 0 35442 -348.1398 -348.1398 0.027596206 0.032933206 0.043246812 0.0066085987 -348.1398 0 Loop time of 10.0911 on 1 procs for 293 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 = -348.139799822 -348.139800222 -348.139800222 Force two-norm initial, final = 0.0102581 6.93281e-05 Force max component initial, final = 0.00663967 5.2927e-05 Final line search alpha, max atom move = 1 5.2927e-05 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4538 | 9.4538 | 9.4538 | 0.0 | 93.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24242 | 0.24242 | 0.24242 | 0.0 | 2.40 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.21 Other | | 0.3736 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35442 -348.14112 -348.14112 -2.1483158 7.8476026 -5.6287288 -8.6638214 -348.14112 0 35500 -348.14112 -348.14112 -0.07932291 -0.14758837 -0.65073274 0.56035237 -348.14112 0 35600 -348.14112 -348.14112 -0.10608617 0.03539498 -0.13150496 -0.22214854 -348.14112 0 35700 -348.14112 -348.14112 -0.0154349 0.0054798648 0.0099312869 -0.061715851 -348.14112 0 35701 -348.14112 -348.14112 0.062863052 0.07543487 0.051473045 0.061681239 -348.14112 0 Loop time of 8.85937 on 1 procs for 259 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 = -348.141118928 -348.141119635 -348.141119635 Force two-norm initial, final = 0.0163074 0.00014956 Force max component initial, final = 0.0106031 9.2319e-05 Final line search alpha, max atom move = 1 9.2319e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2557 | 8.2557 | 8.2557 | 0.0 | 93.19 Neigh | 0.0032172 | 0.0032172 | 0.0032172 | 0.0 | 0.04 Comm | 0.14246 | 0.14246 | 0.14246 | 0.0 | 1.61 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.4573 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 35701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35701 -348.14293 -348.14293 -2.9376948 10.856883 -7.7982005 -11.871767 -348.14293 0 35800 -348.14293 -348.14293 -0.12252688 -0.19664511 -0.46608974 0.29515421 -348.14293 0 35900 -348.14293 -348.14293 -0.022087009 -0.0055842288 0.11947164 -0.18014844 -348.14293 0 36000 -348.14293 -348.14293 0.035312839 0.03117752 0.02797896 0.046782038 -348.14293 0 36100 -348.14293 -348.14293 -0.00073589514 0.010253123 -0.02455336 0.012092551 -348.14293 0 36184 -348.14293 -348.14293 9.0245287e-05 4.6172421e-05 7.484455e-05 0.00014971889 -348.14293 0 Loop time of 16.5108 on 1 procs for 483 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 = -348.142927594 -348.142928756 -348.142928756 Force two-norm initial, final = 0.0223859 2.28178e-07 Force max component initial, final = 0.014529 1.83231e-07 Final line search alpha, max atom move = 1 1.83231e-07 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 93.67 Neigh | 0.070884 | 0.070884 | 0.070884 | 0.0 | 0.43 Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 1.46 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.01 Other | | 0.7312 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36184 -348.14522 -348.14522 -3.8179232 13.737828 -10.023735 -15.167863 -348.14522 0 36200 -348.14522 -348.14522 0.27756506 0.57670994 0.55767887 -0.30169363 -348.14522 0 36300 -348.14522 -348.14522 0.044038895 0.052286114 -0.18120106 0.26103163 -348.14522 0 36400 -348.14522 -348.14522 -0.0091595423 0.068379192 -0.11381999 0.017962172 -348.14522 0 36500 -348.14522 -348.14522 0.00065392844 -0.031442496 0.038495778 -0.005091496 -348.14522 0 36600 -348.14522 -348.14522 -0.0092681683 -0.0077477885 -0.014707099 -0.0053496176 -348.14522 0 36672 -348.14522 -348.14522 -0.00026388428 -0.0019892983 -0.00030342832 0.0015010738 -348.14522 0 Loop time of 16.7001 on 1 procs for 488 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 = -348.145221893 -348.145223635 -348.145223635 Force two-norm initial, final = 0.0284868 3.14233e-06 Force max component initial, final = 0.0185628 2.43453e-06 Final line search alpha, max atom move = 1 2.43453e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.709 | 15.709 | 15.709 | 0.0 | 94.06 Neigh | 0.02698 | 0.02698 | 0.02698 | 0.0 | 0.16 Comm | 0.31409 | 0.31409 | 0.31409 | 0.0 | 1.88 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.6488 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36672 -348.148 -348.148 -4.6265717 16.678978 -12.1938 -18.364893 -348.148 0 36700 -348.148 -348.148 -1.3593284 -0.67094371 -0.069000726 -3.3380409 -348.148 0 36800 -348.148 -348.148 0.32647246 0.50562725 0.11913084 0.3546593 -348.148 0 36900 -348.148 -348.148 -0.13091415 -0.055391657 -0.23901025 -0.098340548 -348.148 0 37000 -348.148 -348.148 0.0025057155 0.0033097458 0.0013283032 0.0028790977 -348.148 0 37052 -348.148 -348.148 0.0079711286 0.0090316619 0.0085277854 0.0063539386 -348.148 0 Loop time of 13.1135 on 1 procs for 380 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 = -348.14799677 -348.147999231 -348.147999231 Force two-norm initial, final = 0.0345265 1.71123e-05 Force max component initial, final = 0.0224753 1.1053e-05 Final line search alpha, max atom move = 1 1.1053e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 93.50 Neigh | 0.043374 | 0.043374 | 0.043374 | 0.0 | 0.33 Comm | 0.28926 | 0.28926 | 0.28926 | 0.0 | 2.21 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.01 Other | | 0.5181 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37052 -348.15125 -348.15125 -5.4154981 19.617333 -14.349323 -21.514504 -348.15125 0 37100 -348.15125 -348.15125 -0.017284727 0.3172395 -0.088994451 -0.28009924 -348.15125 0 37200 -348.15125 -348.15125 0.009503526 0.010162616 0.060046876 -0.041698914 -348.15125 0 37300 -348.15125 -348.15125 -0.0054507611 -0.007864119 -0.0051261461 -0.0033620183 -348.15125 0 37400 -348.15125 -348.15125 0.002023557 0.0015502617 0.00039823748 0.0041221717 -348.15125 0 37500 -348.15125 -348.15125 1.6979577e-07 2.5664343e-07 2.4249136e-07 1.0252525e-08 -348.15125 0 37600 -348.15125 -348.15125 -1.4820904e-08 -5.5400377e-08 8.5181215e-09 2.4195446e-09 -348.15125 0 37676 -348.15125 -348.15125 -4.6030915e-09 -3.8566287e-09 7.7212475e-10 -1.0724771e-08 -348.15125 0 Loop time of 21.5048 on 1 procs for 624 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 = -348.151246078 -348.151249387 -348.151249387 Force two-norm initial, final = 0.0405199 1.40751e-11 Force max component initial, final = 0.0263298 1.31252e-11 Final line search alpha, max atom move = 1 1.31252e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.158 | 20.158 | 20.158 | 0.0 | 93.74 Neigh | 0.027022 | 0.027022 | 0.027022 | 0.0 | 0.13 Comm | 0.35006 | 0.35006 | 0.35006 | 0.0 | 1.63 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013926 | 0.0013926 | 0.0013926 | 0.0 | 0.01 Other | | 0.968 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37676 -348.15497 -348.15497 -6.7344168 21.811895 -17.056742 -24.958403 -348.15497 0 37700 -348.15497 -348.15497 1.5053299 1.3250185 0.90913919 2.281832 -348.15497 0 37800 -348.15497 -348.15497 0.058796905 0.0050738903 0.33102173 -0.1597049 -348.15497 0 37900 -348.15497 -348.15497 4.8711736e-05 -0.0036888766 0.040567384 -0.036732372 -348.15497 0 37988 -348.15497 -348.15497 -0.0037631759 -0.023386134 2.6303006e-05 0.012070303 -348.15497 0 Loop time of 10.8002 on 1 procs for 312 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 = -348.15496644 -348.154970803 -348.154970803 Force two-norm initial, final = 0.0465239 3.90784e-05 Force max component initial, final = 0.0305443 2.86196e-05 Final line search alpha, max atom move = 1 2.86196e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 93.68 Neigh | 0.12805 | 0.12805 | 0.12805 | 0.0 | 1.19 Comm | 0.14697 | 0.14697 | 0.14697 | 0.0 | 1.36 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.407 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 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 : 37988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37988 -348.15915 -348.15915 -7.0069676 25.331659 -18.677776 -27.674785 -348.15915 0 38000 -348.15915 -348.15915 1.6536555 -0.85908373 3.1845831 2.635467 -348.15915 0 38100 -348.15915 -348.15915 0.10192251 0.34923194 -0.40747593 0.3640115 -348.15915 0 38200 -348.15915 -348.15915 0.030544225 0.075498731 0.054427361 -0.038293418 -348.15915 0 38300 -348.15915 -348.15915 -0.0432988 -0.025182208 0.0093727946 -0.11408699 -348.15915 0 38400 -348.15915 -348.15915 -0.031005658 0.0022854425 -0.0026026468 -0.09269977 -348.15915 0 38436 -348.15915 -348.15915 0.00067711849 0.0018593016 0.001977102 -0.0018050481 -348.15915 0 Loop time of 15.3131 on 1 procs for 448 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 = -348.159149251 -348.159154592 -348.159154592 Force two-norm initial, final = 0.0522839 7.42397e-06 Force max component initial, final = 0.0338684 2.41958e-06 Final line search alpha, max atom move = 1 2.41958e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.346 | 14.346 | 14.346 | 0.0 | 93.69 Neigh | 0.0068235 | 0.0068235 | 0.0068235 | 0.0 | 0.04 Comm | 0.21868 | 0.21868 | 0.21868 | 0.0 | 1.43 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.01 Other | | 0.7401 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 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 = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38436 -348.16378 -348.16378 -7.7544125 28.219883 -20.818677 -30.664444 -348.16378 0 38500 -348.16379 -348.16379 -2.0558016 -1.022833 -3.0615719 -2.083 -348.16379 0 38600 -348.16379 -348.16379 0.046398908 0.11220835 0.035031737 -0.0080433619 -348.16379 0 38700 -348.16379 -348.16379 0.093681716 0.077237842 0.071381807 0.1324255 -348.16379 0 38800 -348.16379 -348.16379 -0.0033272836 -0.015528565 0.045649081 -0.040102367 -348.16379 0 38900 -348.16379 -348.16379 -3.4919179e-06 -3.0766551e-06 -3.6224949e-06 -3.7766037e-06 -348.16379 0 38985 -348.16379 -348.16379 -1.6087975e-07 -3.3753375e-07 -3.3674887e-07 1.9164336e-07 -348.16379 0 Loop time of 18.6332 on 1 procs for 549 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 = -348.163781146 -348.163787684 -348.163787684 Force two-norm initial, final = 0.0580996 6.30387e-10 Force max component initial, final = 0.0375269 4.1306e-10 Final line search alpha, max atom move = 1 4.1306e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 94.36 Neigh | 0.077334 | 0.077334 | 0.077334 | 0.0 | 0.42 Comm | 0.36803 | 0.36803 | 0.36803 | 0.0 | 1.98 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.12 Other | | 0.5835 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52134 ave 52134 max 52134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52134 Ave neighs/atom = 449.431 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 : 38985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38985 -348.16885 -348.16885 -8.4878368 31.05391 -22.954338 -33.563083 -348.16885 0 39000 -348.16886 -348.16886 0.15608684 0.81903097 0.37110197 -0.72187243 -348.16886 0 39100 -348.16886 -348.16886 0.43684087 0.66484562 0.13493923 0.51073778 -348.16886 0 39200 -348.16886 -348.16886 -0.077657545 -0.028421684 -0.022719001 -0.18183195 -348.16886 0 39300 -348.16886 -348.16886 -0.00064797696 0.015240705 -4.784744e-05 -0.017136788 -348.16886 0 39400 -348.16886 -348.16886 1.9814699e-05 0.00058932362 0.00044309395 -0.00097297348 -348.16886 0 39500 -348.16886 -348.16886 -8.1366127e-08 2.9819461e-08 -1.8972521e-08 -2.5494532e-07 -348.16886 0 39544 -348.16886 -348.16886 -5.5373799e-10 -6.0838537e-09 7.6153409e-09 -3.1927012e-09 -348.16886 0 Loop time of 19.306 on 1 procs for 559 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 = -348.168851515 -348.168859318 -348.168859318 Force two-norm initial, final = 0.0637968 1.53605e-11 Force max component initial, final = 0.0410739 9.31955e-12 Final line search alpha, max atom move = 1 9.31955e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 94.03 Neigh | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.83 Comm | 0.20161 | 0.20161 | 0.20161 | 0.0 | 1.04 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.7899 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52156 ave 52156 max 52156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52156 Ave neighs/atom = 449.621 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 : 39544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39544 -348.17435 -348.17435 -9.1993488 33.859544 -25.07762 -36.37997 -348.17435 0 39600 -348.17436 -348.17436 0.99155342 0.73322773 1.458963 0.78246953 -348.17436 0 39700 -348.17436 -348.17436 -0.01669095 -0.085311619 -0.066493533 0.1017323 -348.17436 0 39800 -348.17436 -348.17436 0.090545427 0.13119967 0.14600962 -0.0055730062 -348.17436 0 39900 -348.17436 -348.17436 -0.020428285 0.091804092 0.10933196 -0.26242091 -348.17436 0 40000 -348.17436 -348.17436 -0.013499016 -0.017328096 -0.014043282 -0.0091256686 -348.17436 0 40100 -348.17436 -348.17436 -0.00019606804 8.7279358e-06 -0.00010751901 -0.00048941306 -348.17436 0 40200 -348.17436 -348.17436 6.1762448e-06 7.2143911e-06 7.1992294e-06 4.115114e-06 -348.17436 0 40277 -348.17436 -348.17436 2.3291115e-08 8.0575844e-08 -7.0689804e-08 5.9987304e-08 -348.17436 0 Loop time of 25.1239 on 1 procs for 733 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 = -348.174348387 -348.17435754 -348.17435754 Force two-norm initial, final = 0.0693982 2.01974e-10 Force max component initial, final = 0.0445207 9.86034e-11 Final line search alpha, max atom move = 1 9.86034e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.626 | 23.626 | 23.626 | 0.0 | 94.04 Neigh | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.36 Comm | 0.32021 | 0.32021 | 0.32021 | 0.0 | 1.27 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.022056 | 0.022056 | 0.022056 | 0.0 | 0.09 Other | | 1.064 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 40277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40277 -348.18026 -348.18026 -9.8875501 36.631853 -27.189343 -39.105161 -348.18026 0 40300 -348.18027 -348.18027 -2.5472915 -1.1466702 -2.9689695 -3.5262348 -348.18027 0 40400 -348.18027 -348.18027 0.14375335 0.15738006 0.17843165 0.095448333 -348.18027 0 40500 -348.18027 -348.18027 0.027764173 -0.069174432 0.086246666 0.066220287 -348.18027 0 40600 -348.18027 -348.18027 0.010524788 0.00108248 0.01118481 0.019307074 -348.18027 0 40700 -348.18027 -348.18027 -0.0037144532 -0.0050178646 -0.0023642333 -0.0037612618 -348.18027 0 40800 -348.18027 -348.18027 0.0093076322 0.025104747 0.0039141621 -0.0010960128 -348.18027 0 40900 -348.18027 -348.18027 0.00013033147 0.00046897835 -0.00044980862 0.00037182469 -348.18027 0 41000 -348.18027 -348.18027 3.2980832e-05 2.9190174e-05 3.4811748e-05 3.4940574e-05 -348.18027 0 41024 -348.18027 -348.18027 8.5857174e-05 0.00016002915 -3.1441289e-06 0.0001006865 -348.18027 0 Loop time of 25.5779 on 1 procs for 747 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 = -348.180258605 -348.180269175 -348.180269175 Force two-norm initial, final = 0.074892 2.35908e-07 Force max component initial, final = 0.0478553 1.95831e-07 Final line search alpha, max atom move = 1 1.95831e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.866 | 23.866 | 23.866 | 0.0 | 93.31 Neigh | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.42 Comm | 0.45151 | 0.45151 | 0.45151 | 0.0 | 1.77 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.001653 | 0.001653 | 0.001653 | 0.0 | 0.01 Other | | 1.152 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 41024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41024 -348.18657 -348.18657 -10.55025 39.36781 -29.288259 -41.730302 -348.18657 0 41100 -348.18658 -348.18658 -0.46623605 -0.31050627 -0.61812355 -0.47007832 -348.18658 0 41200 -348.18658 -348.18658 0.046465289 0.061026138 0.053686831 0.024682899 -348.18658 0 41282 -348.18658 -348.18658 -0.1247469 -0.15969306 -0.087445311 -0.12710233 -348.18658 0 Loop time of 9.01791 on 1 procs for 258 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 = -348.186567769 -348.18657981 -348.18657981 Force two-norm initial, final = 0.0802687 0.000273981 Force max component initial, final = 0.0510673 0.000195417 Final line search alpha, max atom move = 1 0.000195417 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3801 | 8.3801 | 8.3801 | 0.0 | 92.93 Neigh | 0.098987 | 0.098987 | 0.098987 | 0.0 | 1.10 Comm | 0.15864 | 0.15864 | 0.15864 | 0.0 | 1.76 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.016902 | 0.016902 | 0.016902 | 0.0 | 0.19 Other | | 0.3632 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 41282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41282 -348.19326 -348.19326 -12.343492 40.000549 -32.002464 -45.028561 -348.19326 0 41300 -348.19327 -348.19327 0.32982928 1.9435004 -0.025138106 -0.92887441 -348.19327 0 41400 -348.19328 -348.19328 -0.39673251 0.024348569 -0.82446538 -0.39008072 -348.19328 0 41500 -348.19328 -348.19328 -0.11763639 0.03910095 -0.045310103 -0.34670002 -348.19328 0 41600 -348.19328 -348.19328 0.0136208 0.016032108 0.043875079 -0.019044786 -348.19328 0 41700 -348.19328 -348.19328 0.0026081032 0.011653879 -0.01482019 0.010990621 -348.19328 0 41800 -348.19328 -348.19328 -0.0031066438 0.010786469 -0.021452406 0.0013460055 -348.19328 0 41900 -348.19328 -348.19328 0.00018516314 -0.0072745196 -0.0014767248 0.0093067337 -348.19328 0 42000 -348.19328 -348.19328 -0.0010103383 -0.0013223625 -0.0028838467 0.0011751942 -348.19328 0 42100 -348.19328 -348.19328 0.00052827853 0.00086107133 0.00016100739 0.00056275687 -348.19328 0 42142 -348.19328 -348.19328 -5.3157066e-05 -0.00018652127 0.00011488528 -8.7835206e-05 -348.19328 0 Loop time of 29.6073 on 1 procs for 860 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 = -348.193262223 -348.193275953 -348.193275953 Force two-norm initial, final = 0.0850051 4.40145e-07 Force max component initial, final = 0.055103 2.28244e-07 Final line search alpha, max atom move = 1 2.28244e-07 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.977 | 27.977 | 27.977 | 0.0 | 94.50 Neigh | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.38 Comm | 0.41383 | 0.41383 | 0.41383 | 0.0 | 1.40 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.00 Modify | 0.0019474 | 0.0019474 | 0.0019474 | 0.0 | 0.01 Other | | 1.102 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52196 ave 52196 max 52196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52196 Ave neighs/atom = 449.966 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 : 42142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42142 -348.20033 -348.20033 -11.808635 44.688709 -33.453531 -46.661083 -348.20033 0 42200 -348.20034 -348.20034 0.44889242 0.93816861 0.17251096 0.23599769 -348.20034 0 42300 -348.20034 -348.20034 -0.15212521 -0.32370804 -0.18578289 0.053115295 -348.20034 0 42400 -348.20034 -348.20034 -0.091221184 -0.22136732 -0.13152351 0.079227285 -348.20034 0 42500 -348.20034 -348.20034 -0.021379958 -0.020655363 -0.031962132 -0.01152238 -348.20034 0 42540 -348.20034 -348.20034 -0.0060860133 -0.01139052 0.00035590539 -0.0072234258 -348.20034 0 Loop time of 13.7678 on 1 procs for 398 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 = -348.200326158 -348.200341307 -348.200341307 Force two-norm initial, final = 0.0906279 2.01601e-05 Force max component initial, final = 0.0571 1.39382e-05 Final line search alpha, max atom move = 1 1.39382e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.88 | 12.88 | 12.88 | 0.0 | 93.55 Neigh | 0.070879 | 0.070879 | 0.070879 | 0.0 | 0.51 Comm | 0.30838 | 0.30838 | 0.30838 | 0.0 | 2.24 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.01 Other | | 0.5073 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 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 : 42540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42540 -348.20774 -348.20774 -12.388755 47.283248 -35.505734 -48.94378 -348.20774 0 42600 -348.20775 -348.20775 2.4997537 1.4239682 5.3759492 0.69934368 -348.20775 0 42700 -348.20775 -348.20775 -0.23691777 -0.34889948 0.23823748 -0.6000913 -348.20775 0 42800 -348.20775 -348.20775 0.11767972 0.23014372 0.32067105 -0.1977756 -348.20775 0 42900 -348.20775 -348.20775 0.0047000948 -0.10357625 -0.0077117175 0.12538825 -348.20775 0 43000 -348.20775 -348.20775 0.070226271 0.093493222 0.08605044 0.031135151 -348.20775 0 43100 -348.20775 -348.20775 -0.016308308 -0.015713501 -0.017970272 -0.01524115 -348.20775 0 43200 -348.20775 -348.20775 -0.0070246591 -0.0044897252 -0.0062247522 -0.0103595 -348.20775 0 43300 -348.20775 -348.20775 0.0012027365 0.0028923614 0.0025309577 -0.0018151098 -348.20775 0 43400 -348.20775 -348.20775 -2.7122604e-05 0.00018576075 0.00010380799 -0.00037093655 -348.20775 0 43418 -348.20775 -348.20775 0.00069482188 0.00035581158 0.0003220803 0.0014065738 -348.20775 0 Loop time of 30.0813 on 1 procs for 878 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 = -348.207738214 -348.20775485 -348.20775485 Force two-norm initial, final = 0.0955922 1.9977e-06 Force max component initial, final = 0.0598927 1.72125e-06 Final line search alpha, max atom move = 1 1.72125e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 93.79 Neigh | 0.087898 | 0.087898 | 0.087898 | 0.0 | 0.29 Comm | 0.47023 | 0.47023 | 0.47023 | 0.0 | 1.56 Output | 0.020794 | 0.020794 | 0.020794 | 0.0 | 0.07 Modify | 0.018211 | 0.018211 | 0.018211 | 0.0 | 0.06 Other | | 1.271 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52204 ave 52204 max 52204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52204 Ave neighs/atom = 450.034 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 : 43418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43418 -348.21548 -348.21548 -12.9219 49.85058 -37.539695 -51.076585 -348.21548 0 43500 -348.2155 -348.2155 0.42918378 0.72783505 0.25207859 0.30763769 -348.2155 0 43600 -348.2155 -348.2155 0.08185375 0.19220261 -0.25724386 0.3106025 -348.2155 0 43700 -348.2155 -348.2155 0.083654406 0.089147378 -0.0079325824 0.16974842 -348.2155 0 43800 -348.2155 -348.2155 0.027228015 0.13370885 -0.087882672 0.035857863 -348.2155 0 43900 -348.2155 -348.2155 0.046934193 -0.0065968997 0.083724017 0.063675461 -348.2155 0 44000 -348.2155 -348.2155 0.015439105 0.020122513 0.020828685 0.0053661161 -348.2155 0 44100 -348.2155 -348.2155 -0.0023691771 -0.0041160264 -0.0064693358 0.003477831 -348.2155 0 44191 -348.2155 -348.2155 -1.3836146e-05 9.3787836e-06 7.0553296e-05 -0.00012144052 -348.2155 0 Loop time of 26.5639 on 1 procs for 773 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 = -348.215478816 -348.215497081 -348.215497081 Force two-norm initial, final = 0.100405 1.80394e-07 Force max component initial, final = 0.0625018 1.48607e-07 Final line search alpha, max atom move = 1 1.48607e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.881 | 24.881 | 24.881 | 0.0 | 93.67 Neigh | 0.050677 | 0.050677 | 0.050677 | 0.0 | 0.19 Comm | 0.44322 | 0.44322 | 0.44322 | 0.0 | 1.67 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 1.187 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 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 : 44191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44191 -348.22353 -348.22353 -13.426668 52.351665 -39.553547 -53.078124 -348.22353 0 44200 -348.22354 -348.22354 -1.8380905 10.1818 -13.969154 -1.7269178 -348.22354 0 44300 -348.22355 -348.22355 -0.28752346 0.9011897 -1.9900868 0.22632675 -348.22355 0 44400 -348.22355 -348.22355 -0.097157238 -0.18492654 0.2080107 -0.31455588 -348.22355 0 44500 -348.22355 -348.22355 -0.05742566 -0.10651961 0.071053228 -0.13681059 -348.22355 0 44600 -348.22355 -348.22355 0.010840458 0.10569435 0.065943943 -0.13911692 -348.22355 0 44700 -348.22355 -348.22355 -0.023400744 -0.06735678 0.032515977 -0.035361431 -348.22355 0 44800 -348.22355 -348.22355 0.0033149573 0.0050703086 0.0034533106 0.0014212525 -348.22355 0 44871 -348.22355 -348.22355 0.0026282775 0.0042220504 0.0054461408 -0.0017833588 -348.22355 0 Loop time of 23.4508 on 1 procs for 680 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 = -348.223527383 -348.223547926 -348.223547926 Force two-norm initial, final = 0.105051 9.05729e-06 Force max component initial, final = 0.0649504 6.66445e-06 Final line search alpha, max atom move = 1 6.66445e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.779 | 21.779 | 21.779 | 0.0 | 92.87 Neigh | 0.21005 | 0.21005 | 0.21005 | 0.0 | 0.90 Comm | 0.37841 | 0.37841 | 0.37841 | 0.0 | 1.61 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 1.081 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44871 -348.23186 -348.23186 -13.89079 54.79916 -41.539659 -54.931869 -348.23186 0 44900 -348.23188 -348.23188 -5.5013549 -0.87026503 -4.159912 -11.473888 -348.23188 0 45000 -348.23188 -348.23188 -0.38433676 0.032316519 -1.8143725 0.62904571 -348.23188 0 45100 -348.23188 -348.23188 -0.098403683 -0.1421682 0.099977678 -0.25302052 -348.23188 0 45173 -348.23188 -348.23188 0.046635264 0.070799312 0.10547906 -0.036372582 -348.23188 0 Loop time of 10.512 on 1 procs for 302 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 = -348.231862896 -348.231884042 -348.231884042 Force two-norm initial, final = 0.109526 0.000173863 Force max component initial, final = 0.0672186 0.000129073 Final line search alpha, max atom move = 1 0.000129073 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6058 | 9.6058 | 9.6058 | 0.0 | 91.38 Neigh | 0.146 | 0.146 | 0.146 | 0.0 | 1.39 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 1.55 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.01 Other | | 0.5962 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45173 -348.24046 -348.24046 -14.271281 57.247726 -43.407364 -56.654204 -348.24046 0 45200 -348.24048 -348.24048 -5.0925317 -9.5083551 -5.5215067 -0.24773347 -348.24048 0 45300 -348.24048 -348.24048 -2.2763099 -3.2422519 -2.2083589 -1.3783188 -348.24048 0 45400 -348.24048 -348.24048 0.44099409 0.59935061 0.33945559 0.38417608 -348.24048 0 45500 -348.24048 -348.24048 0.0688948 0.28888484 0.0072764829 -0.089476923 -348.24048 0 45600 -348.24048 -348.24048 0.22364229 0.30896897 0.3271901 0.034767784 -348.24048 0 45700 -348.24048 -348.24048 -0.0025783529 -0.0091210252 -0.0072923213 0.0086782877 -348.24048 0 45800 -348.24048 -348.24048 0.0062119098 0.0067124644 0.0062660742 0.0056571906 -348.24048 0 45900 -348.24048 -348.24048 2.2866142e-05 0.00010208272 -5.6209587e-05 2.272529e-05 -348.24048 0 45958 -348.24048 -348.24048 2.1524291e-07 -1.9743656e-07 -1.1023895e-07 9.5340425e-07 -348.24048 0 Loop time of 26.7294 on 1 procs for 785 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 = -348.240459242 -348.240481779 -348.240481779 Force two-norm initial, final = 0.113824 1.20398e-09 Force max component initial, final = 0.0700515 1.16665e-09 Final line search alpha, max atom move = 1 1.16665e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.146 | 25.146 | 25.146 | 0.0 | 94.08 Neigh | 0.078151 | 0.078151 | 0.078151 | 0.0 | 0.29 Comm | 0.38499 | 0.38499 | 0.38499 | 0.0 | 1.44 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.01 Other | | 1.118 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45958 -348.24929 -348.24929 -14.699324 59.492752 -45.454466 -58.136258 -348.24929 0 46000 -348.24931 -348.24931 0.84916536 0.78621123 0.85627807 0.90500677 -348.24931 0 46100 -348.24932 -348.24932 -0.01354469 0.48665104 0.028597167 -0.55588228 -348.24932 0 46200 -348.24932 -348.24932 -0.019479101 -0.13530068 0.46695824 -0.39009486 -348.24932 0 46300 -348.24932 -348.24932 0.042155019 0.21135651 -0.08252483 -0.0023666231 -348.24932 0 46400 -348.24932 -348.24932 -0.0097833708 0.040445108 -0.012272902 -0.057522318 -348.24932 0 46500 -348.24932 -348.24932 0.001003547 0.0023776191 0.00085347597 -0.00022045388 -348.24932 0 46600 -348.24932 -348.24932 0.00076639421 3.941715e-05 0.00015407485 0.0021056906 -348.24932 0 46609 -348.24932 -348.24932 0.00038962217 0.00017921037 0.0012482431 -0.00025858693 -348.24932 0 Loop time of 22.36 on 1 procs for 651 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 = -348.249292093 -348.249315979 -348.249315979 Force two-norm initial, final = 0.117894 2.09849e-06 Force max component initial, final = 0.0727976 1.52741e-06 Final line search alpha, max atom move = 1 1.52741e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.876 | 20.876 | 20.876 | 0.0 | 93.36 Neigh | 0.098774 | 0.098774 | 0.098774 | 0.0 | 0.44 Comm | 0.32997 | 0.32997 | 0.32997 | 0.0 | 1.48 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.01 Other | | 1.053 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52226 ave 52226 max 52226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52226 Ave neighs/atom = 450.224 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 : 46609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46609 -348.25834 -348.25834 -16.581636 60.088867 -48.177961 -61.655815 -348.25834 0 46700 -348.25836 -348.25836 0.57964657 0.46138646 0.26288363 1.0146696 -348.25836 0 46800 -348.25836 -348.25836 -0.52793706 -0.35219797 -0.73397618 -0.49763702 -348.25836 0 46900 -348.25836 -348.25836 -0.36449194 -0.42478059 0.13267001 -0.80136524 -348.25836 0 47000 -348.25836 -348.25836 0.061060628 0.081867206 0.066879536 0.034435141 -348.25836 0 47100 -348.25836 -348.25836 -0.0016079718 -0.007182737 -0.0025063879 0.0048652097 -348.25836 0 47200 -348.25836 -348.25836 -0.00010121778 -9.8939936e-05 -8.551581e-05 -0.0001191976 -348.25836 0 47300 -348.25836 -348.25836 9.7772972e-05 0.00011037509 0.00021545321 -3.250938e-05 -348.25836 0 Loop time of 23.6669 on 1 procs for 691 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 = -348.258337059 -348.258362788 -348.258362788 Force two-norm initial, final = 0.122653 3.00914e-07 Force max component initial, final = 0.0754433 2.63636e-07 Final line search alpha, max atom move = 1 2.63636e-07 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.1 | 22.1 | 22.1 | 0.0 | 93.38 Neigh | 0.10191 | 0.10191 | 0.10191 | 0.0 | 0.43 Comm | 0.40271 | 0.40271 | 0.40271 | 0.0 | 1.70 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 1.06 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 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 : 47300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47300 -348.26757 -348.26757 -15.344464 63.899399 -49.266986 -60.665804 -348.26757 0 47400 -348.26759 -348.26759 2.1600099 0.97118262 2.4192102 3.0896368 -348.26759 0 47500 -348.26759 -348.26759 0.38970063 0.38198232 0.19740244 0.58971714 -348.26759 0 47600 -348.26759 -348.26759 -0.020829159 -0.0094432884 -0.02268025 -0.030363939 -348.26759 0 47700 -348.26759 -348.26759 0.039330343 0.036055423 0.065100715 0.016834892 -348.26759 0 47800 -348.26759 -348.26759 0.00011214973 0.002810979 0.00088227886 -0.0033568087 -348.26759 0 47813 -348.26759 -348.26759 1.0239496e-05 -2.4920341e-05 -4.7626329e-06 6.0401462e-05 -348.26759 0 Loop time of 17.6848 on 1 procs for 513 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 = -348.267568586 -348.267594842 -348.267594842 Force two-norm initial, final = 0.125471 1.98799e-07 Force max component initial, final = 0.0781872 7.39081e-08 Final line search alpha, max atom move = 1 7.39081e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.556 | 16.556 | 16.556 | 0.0 | 93.62 Neigh | 0.14523 | 0.14523 | 0.14523 | 0.0 | 0.82 Comm | 0.30946 | 0.30946 | 0.30946 | 0.0 | 1.75 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.6725 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 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 : 47813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47813 -348.27695 -348.27695 -15.583595 65.99186 -51.118538 -61.624107 -348.27695 0 47900 -348.27698 -348.27698 1.2916423 1.2246316 2.2102729 0.44002243 -348.27698 0 48000 -348.27698 -348.27698 0.28134567 0.10032528 0.81497972 -0.071268008 -348.27698 0 48100 -348.27698 -348.27698 -0.0025562894 0.3003694 -0.094946485 -0.21309178 -348.27698 0 48200 -348.27698 -348.27698 -0.012860721 -0.0051277645 0.0061599027 -0.039614301 -348.27698 0 48300 -348.27698 -348.27698 0.00050373491 -9.024567e-05 -0.00042639023 0.0020278406 -348.27698 0 48400 -348.27698 -348.27698 0.00038282491 0.00086347249 0.0020234896 -0.0017384874 -348.27698 0 48438 -348.27698 -348.27698 0.00019044212 -0.00036544137 0.0027398289 -0.0018030612 -348.27698 0 Loop time of 21.5906 on 1 procs for 625 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 = -348.276952137 -348.276979386 -348.276979386 Force two-norm initial, final = 0.128915 4.31922e-06 Force max component initial, final = 0.0807463 3.35245e-06 Final line search alpha, max atom move = 1 3.35245e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.448 | 20.448 | 20.448 | 0.0 | 94.71 Neigh | 0.20462 | 0.20462 | 0.20462 | 0.0 | 0.95 Comm | 0.26472 | 0.26472 | 0.26472 | 0.0 | 1.23 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.6717 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 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 : 48438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48438 -348.28646 -348.28646 -15.770395 68.000654 -52.932171 -62.379668 -348.28646 0 48500 -348.28648 -348.28648 2.2401542 2.8340966 2.6614805 1.2248854 -348.28648 0 48600 -348.28649 -348.28649 -0.9160257 -0.36252806 -1.2770089 -1.1085401 -348.28649 0 48700 -348.28649 -348.28649 0.073690971 0.10909783 0.14853507 -0.036559991 -348.28649 0 48800 -348.28649 -348.28649 -0.092639094 -0.18996658 0.0061213611 -0.094072062 -348.28649 0 48882 -348.28649 -348.28649 -0.00016723891 0.0002858718 0.0020425718 -0.0028301604 -348.28649 0 Loop time of 15.2778 on 1 procs for 444 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 = -348.286457403 -348.286485501 -348.286485501 Force two-norm initial, final = 0.132126 4.88987e-06 Force max component initial, final = 0.0832029 3.46292e-06 Final line search alpha, max atom move = 1 3.46292e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 92.93 Neigh | 0.21585 | 0.21585 | 0.21585 | 0.0 | 1.41 Comm | 0.21857 | 0.21857 | 0.21857 | 0.0 | 1.43 Output | 0.016477 | 0.016477 | 0.016477 | 0.0 | 0.11 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.01 Other | | 0.6288 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 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 : 48882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48882 -348.29605 -348.29605 -15.903439 69.922277 -54.711731 -62.920865 -348.29605 0 48900 -348.29608 -348.29608 -9.0714443 -26.045509 -8.8614383 7.6926143 -348.29608 0 49000 -348.29608 -348.29608 0.044279856 0.10436055 -0.10933311 0.13781213 -348.29608 0 49100 -348.29608 -348.29608 0.017910347 0.0091632928 0.018224834 0.026342915 -348.29608 0 49200 -348.29608 -348.29608 -0.010033259 -0.016596621 -0.035228526 0.021725371 -348.29608 0 49300 -348.29608 -348.29608 1.3292196e-05 3.742284e-05 1.0578544e-05 -8.1247974e-06 -348.29608 0 49400 -348.29608 -348.29608 2.9421654e-09 -2.7209923e-09 9.1905036e-09 2.3569849e-09 -348.29608 0 49500 -348.29608 -348.29608 7.0041887e-10 1.4649752e-09 -9.9181889e-10 1.6281003e-09 -348.29608 0 49528 -348.29608 -348.29608 -5.185728e-10 4.0717327e-09 -2.5311881e-09 -3.0962631e-09 -348.29608 0 Loop time of 22.2518 on 1 procs for 646 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 = -348.296052028 -348.296080817 -348.296080817 Force two-norm initial, final = 0.135098 7.24046e-12 Force max component initial, final = 0.0855528 4.98162e-12 Final line search alpha, max atom move = 1 4.98162e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.509 | 20.509 | 20.509 | 0.0 | 92.17 Neigh | 0.13274 | 0.13274 | 0.13274 | 0.0 | 0.60 Comm | 0.59873 | 0.59873 | 0.59873 | 0.0 | 2.69 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.017714 | 0.017714 | 0.017714 | 0.0 | 0.08 Other | | 0.9931 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52208 ave 52208 max 52208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52208 Ave neighs/atom = 450.069 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 : 49528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49528 -348.3057 -348.3057 -15.97948 71.750059 -56.452494 -63.236005 -348.3057 0 49600 -348.30573 -348.30573 -0.64606272 3.319856 -3.6344819 -1.6235622 -348.30573 0 49700 -348.30573 -348.30573 -0.16315914 -0.49086584 -0.22579262 0.22718104 -348.30573 0 49800 -348.30573 -348.30573 0.025093848 0.050712508 0.31247239 -0.28790336 -348.30573 0 49900 -348.30573 -348.30573 -0.018087564 -0.0076201177 -0.038294824 -0.0083477498 -348.30573 0 50000 -348.30573 -348.30573 0.011871778 0.00014519514 0.009520001 0.025950138 -348.30573 0 50100 -348.30573 -348.30573 -0.00082979877 -0.00037935568 -0.00013506076 -0.0019749799 -348.30573 0 50200 -348.30573 -348.30573 -0.00075257805 -0.0011817925 -0.00085209274 -0.00022384891 -348.30573 0 50300 -348.30573 -348.30573 1.5141092e-08 2.9700059e-09 3.556159e-08 6.8916797e-09 -348.30573 0 50400 -348.30573 -348.30573 7.0478378e-08 7.2995761e-08 6.3124555e-08 7.5314818e-08 -348.30573 0 50500 -348.30573 -348.30573 -6.3721238e-09 -2.8265695e-09 -2.8606626e-09 -1.3429139e-08 -348.30573 0 50520 -348.30573 -348.30573 -6.6771634e-09 -1.4442482e-08 -3.0275041e-09 -2.561504e-09 -348.30573 0 Loop time of 34.1177 on 1 procs for 992 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.305702224 -348.305731529 -348.305731529 Force two-norm initial, final = 0.137817 2.50881e-11 Force max component initial, final = 0.0877878 1.76695e-11 Final line search alpha, max atom move = 1 1.76695e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.033 | 32.033 | 32.033 | 0.0 | 93.89 Neigh | 0.17365 | 0.17365 | 0.17365 | 0.0 | 0.51 Comm | 0.48957 | 0.48957 | 0.48957 | 0.0 | 1.43 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0022471 | 0.0022471 | 0.0022471 | 0.0 | 0.01 Other | | 1.419 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 50520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50520 -348.31537 -348.31537 -15.997056 73.480342 -58.148297 -63.323213 -348.31537 0 50600 -348.3154 -348.3154 -0.31506444 -0.47632823 -0.53942522 0.070560121 -348.3154 0 50700 -348.3154 -348.3154 -0.070123444 -0.1285212 0.066760341 -0.14860947 -348.3154 0 50800 -348.3154 -348.3154 -0.037621455 -0.099289479 -0.019308313 0.0057334271 -348.3154 0 50900 -348.3154 -348.3154 0.02034933 0.021255009 0.039792881 1.0076117e-07 -348.3154 0 51000 -348.3154 -348.3154 -0.00022228473 0.00068280025 0.0030687222 -0.0044183766 -348.3154 0 51100 -348.3154 -348.3154 4.6047002e-05 0.00032559971 0.00054407291 -0.00073153162 -348.3154 0 51200 -348.3154 -348.3154 -2.5644142e-05 -0.00026660294 -0.00064043195 0.00083010247 -348.3154 0 51300 -348.3154 -348.3154 2.1511929e-07 3.5609105e-07 -6.0523608e-07 8.9450291e-07 -348.3154 0 51400 -348.3154 -348.3154 -2.4583041e-09 -7.7555606e-09 4.9650716e-09 -4.5844233e-09 -348.3154 0 51446 -348.3154 -348.3154 -4.5726698e-09 -2.4940026e-09 -4.8106355e-09 -6.4133713e-09 -348.3154 0 Loop time of 31.6647 on 1 procs for 926 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 = -348.315372775 -348.315402412 -348.315402412 Force two-norm initial, final = 0.140281 1.07342e-11 Force max component initial, final = 0.0899034 7.84688e-12 Final line search alpha, max atom move = 1 7.84688e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 94.08 Neigh | 0.17007 | 0.17007 | 0.17007 | 0.0 | 0.54 Comm | 0.52858 | 0.52858 | 0.52858 | 0.0 | 1.67 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.03469 | 0.03469 | 0.03469 | 0.0 | 0.11 Other | | 1.142 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 51446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51446 -348.32503 -348.32503 -15.953909 75.107906 -59.798327 -63.171307 -348.32503 0 51500 -348.32506 -348.32506 3.3883629 7.3345333 2.4263753 0.40418005 -348.32506 0 51600 -348.32506 -348.32506 1.1243248 2.6917153 0.70845119 -0.027192187 -348.32506 0 51700 -348.32506 -348.32506 0.020990857 -0.18945038 0.0059374175 0.24648554 -348.32506 0 51800 -348.32506 -348.32506 -0.018429355 -0.020946716 0.0084372875 -0.042778636 -348.32506 0 51900 -348.32506 -348.32506 -0.044421282 -0.017765607 -0.14059194 0.025093701 -348.32506 0 52000 -348.32506 -348.32506 -0.0090614306 -0.0082018533 0.0097338161 -0.028716254 -348.32506 0 52100 -348.32506 -348.32506 -0.009929908 -0.011114301 -0.00079822948 -0.017877194 -348.32506 0 52200 -348.32506 -348.32506 0.00019140859 -0.0013812819 -0.0030282638 0.0049837715 -348.32506 0 52300 -348.32506 -348.32506 0.001480101 0.001484342 0.0019216354 0.0010343255 -348.32506 0 52318 -348.32506 -348.32506 0.0069354841 0.0076322364 0.0062446479 0.006929568 -348.32506 0 Loop time of 29.8541 on 1 procs for 872 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 = -348.325027073 -348.325056877 -348.325056877 Force two-norm initial, final = 0.142482 1.4854e-05 Force max component initial, final = 0.0918932 9.33727e-06 Final line search alpha, max atom move = 1 9.33727e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.428 | 27.428 | 27.428 | 0.0 | 91.87 Neigh | 0.30425 | 0.30425 | 0.30425 | 0.0 | 1.02 Comm | 0.68107 | 0.68107 | 0.68107 | 0.0 | 2.28 Output | 0.020742 | 0.020742 | 0.020742 | 0.0 | 0.07 Modify | 0.022295 | 0.022295 | 0.022295 | 0.0 | 0.07 Other | | 1.398 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 52318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52318 -348.33463 -348.33463 -15.841147 76.63581 -61.393745 -62.765506 -348.33463 0 52400 -348.33466 -348.33466 3.3960328 4.3125912 4.9049501 0.97055718 -348.33466 0 52500 -348.33466 -348.33466 -0.18735645 0.48999618 -1.1099624 0.057896847 -348.33466 0 52600 -348.33466 -348.33466 0.049799556 0.19625708 0.0046158193 -0.051474228 -348.33466 0 52700 -348.33466 -348.33466 -0.10120011 -0.11638965 -0.1088923 -0.07831838 -348.33466 0 52800 -348.33466 -348.33466 -0.020970417 -0.022646815 -0.030697358 -0.0095670769 -348.33466 0 52900 -348.33466 -348.33466 -4.5961559e-06 0.00026367978 0.00066091673 -0.00093838498 -348.33466 0 52956 -348.33466 -348.33466 1.1088538e-05 -6.8847844e-06 -6.0301972e-05 0.00010045237 -348.33466 0 Loop time of 22.0743 on 1 procs for 638 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 = -348.334627217 -348.334656927 -348.334656927 Force two-norm initial, final = 0.144411 1.53577e-07 Force max component initial, final = 0.093761 1.22901e-07 Final line search alpha, max atom move = 1 1.22901e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.76 | 20.76 | 20.76 | 0.0 | 94.05 Neigh | 0.17124 | 0.17124 | 0.17124 | 0.0 | 0.78 Comm | 0.37917 | 0.37917 | 0.37917 | 0.0 | 1.72 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0017128 | 0.0017128 | 0.0017128 | 0.0 | 0.01 Other | | 0.7616 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 52956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52956 -348.34413 -348.34413 -15.677498 78.035286 -62.9496 -62.118178 -348.34413 0 53000 -348.34416 -348.34416 -2.3009143 -1.2209773 -7.4812908 1.7995252 -348.34416 0 53100 -348.34416 -348.34416 0.32854454 0.20800357 0.35337187 0.42425819 -348.34416 0 53200 -348.34416 -348.34416 0.19078167 0.23221539 0.26696744 0.073162165 -348.34416 0 53300 -348.34416 -348.34416 -0.04842146 0.091158338 -0.25977767 0.023354956 -348.34416 0 53400 -348.34416 -348.34416 0.0080792944 0.0048553294 0.014514564 0.0048679895 -348.34416 0 53500 -348.34416 -348.34416 -0.00071072481 -0.0011811654 -0.00057704174 -0.00037396726 -348.34416 0 53600 -348.34416 -348.34416 3.4787809e-05 -4.932741e-06 0.00026380547 -0.0001545093 -348.34416 0 53700 -348.34416 -348.34416 6.3392991e-07 -5.4563565e-07 8.1463572e-07 1.6327897e-06 -348.34416 0 53800 -348.34416 -348.34416 6.0609142e-09 6.5017332e-09 1.3635052e-08 -1.9540427e-09 -348.34416 0 53864 -348.34416 -348.34416 3.0100899e-10 -3.3463331e-09 -1.6419775e-09 5.8913375e-09 -348.34416 0 Loop time of 31.1354 on 1 procs for 908 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 = -348.344133828 -348.344163265 -348.344163265 Force two-norm initial, final = 0.14607 1.15104e-11 Force max component initial, final = 0.0954717 7.20782e-12 Final line search alpha, max atom move = 1 7.20782e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.072 | 29.072 | 29.072 | 0.0 | 93.37 Neigh | 0.093055 | 0.093055 | 0.093055 | 0.0 | 0.30 Comm | 0.51826 | 0.51826 | 0.51826 | 0.0 | 1.66 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0020645 | 0.0020645 | 0.0020645 | 0.0 | 0.01 Other | | 1.449 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 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 : 53864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53864 -348.35351 -348.35351 -15.967224 77.949381 -65.019568 -60.831484 -348.35351 0 53900 -348.35354 -348.35354 -4.4440076 -2.4126672 -2.1574084 -8.7619471 -348.35354 0 54000 -348.35354 -348.35354 -1.2070815 0.59873373 -0.46716386 -3.7528142 -348.35354 0 54100 -348.35354 -348.35354 -0.42573969 0.30584632 -0.71848097 -0.86458442 -348.35354 0 54200 -348.35354 -348.35354 0.3189838 0.31470463 0.091743139 0.55050362 -348.35354 0 54300 -348.35354 -348.35354 0.05728268 0.009558919 0.10611168 0.056177436 -348.35354 0 54384 -348.35354 -348.35354 0.013834773 0.0058439125 0.019284179 0.016376228 -348.35354 0 Loop time of 17.9414 on 1 procs for 520 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 = -348.353510224 -348.353539686 -348.353539686 Force two-norm initial, final = 0.146511 4.0761e-05 Force max component initial, final = 0.0953651 2.35933e-05 Final line search alpha, max atom move = 1 2.35933e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.756 | 16.756 | 16.756 | 0.0 | 93.39 Neigh | 0.13505 | 0.13505 | 0.13505 | 0.0 | 0.75 Comm | 0.22954 | 0.22954 | 0.22954 | 0.0 | 1.28 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.12 Other | | 0.7988 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54384 -348.36272 -348.36272 -13.098484 81.064345 -65.402876 -54.956922 -348.36272 0 54400 -348.36274 -348.36274 -1.3332857 -0.79693271 -0.4448924 -2.758032 -348.36274 0 54500 -348.36274 -348.36274 0.019309768 0.018318866 0.090927813 -0.051317375 -348.36274 0 54600 -348.36274 -348.36274 -0.012656943 -0.13777497 0.058582297 0.041221841 -348.36274 0 54664 -348.36274 -348.36274 0.013887064 0.012827241 -0.0030495553 0.031883507 -348.36274 0 Loop time of 9.66431 on 1 procs for 280 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 = -348.36271616 -348.362743396 -348.362743396 Force two-norm initial, final = 0.145724 4.37484e-05 Force max component initial, final = 0.0991744 3.90069e-05 Final line search alpha, max atom move = 1 3.90069e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8138 | 8.8138 | 8.8138 | 0.0 | 91.20 Neigh | 0.20999 | 0.20999 | 0.20999 | 0.0 | 2.17 Comm | 0.18129 | 0.18129 | 0.18129 | 0.0 | 1.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.01 Other | | 0.4585 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54664 -348.3717 -348.3717 -14.778714 81.524408 -67.270957 -58.589593 -348.3717 0 54700 -348.37173 -348.37173 0.19080548 0.33513382 -0.11580669 0.35308931 -348.37173 0 54800 -348.37173 -348.37173 -0.78468036 -0.6786026 -1.0420414 -0.63339706 -348.37173 0 54900 -348.37173 -348.37173 0.096084215 -0.034176897 0.16120461 0.16122493 -348.37173 0 55000 -348.37173 -348.37173 -0.27623081 -0.19584459 -0.12452443 -0.5083234 -348.37173 0 55100 -348.37173 -348.37173 0.0033608404 0.0024253978 0.004861114 0.0027960092 -348.37173 0 55200 -348.37173 -348.37173 -0.00010413356 -0.00012352353 -0.00055692399 0.00036804685 -348.37173 0 55300 -348.37173 -348.37173 -8.3012585e-07 -9.6112297e-07 -7.4267585e-07 -7.8657872e-07 -348.37173 0 55400 -348.37173 -348.37173 1.4064171e-07 1.3112941e-07 7.9728542e-08 2.1106717e-07 -348.37173 0 55484 -348.37173 -348.37173 1.38427e-08 3.5463891e-08 1.1864836e-08 -5.8006257e-09 -348.37173 0 Loop time of 27.9626 on 1 procs for 820 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 = -348.371702191 -348.371729559 -348.371729559 Force two-norm initial, final = 0.149392 4.66016e-11 Force max component initial, final = 0.099736 4.33829e-11 Final line search alpha, max atom move = 1 4.33829e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.156 | 26.156 | 26.156 | 0.0 | 93.54 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.44 Comm | 0.49228 | 0.49228 | 0.49228 | 0.0 | 1.76 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.001893 | 0.001893 | 0.001893 | 0.0 | 0.01 Other | | 1.19 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55484 -348.38043 -348.38043 -14.346503 82.417114 -68.578734 -56.877889 -348.38043 0 55500 -348.38045 -348.38045 -1.2345361 -0.54394732 -0.50357613 -2.6560848 -348.38045 0 55600 -348.38045 -348.38045 0.23670139 0.98393197 0.05019597 -0.32402376 -348.38045 0 55700 -348.38045 -348.38045 0.21687779 0.26707188 0.20440298 0.17915852 -348.38045 0 55800 -348.38045 -348.38045 -0.05198418 -0.045977889 -0.049654231 -0.06032042 -348.38045 0 55900 -348.38045 -348.38045 0.0074116534 0.0029478729 0.059406435 -0.040119348 -348.38045 0 55943 -348.38045 -348.38045 0.010723925 0.017810445 -0.0069814596 0.02134279 -348.38045 0 Loop time of 15.3684 on 1 procs for 459 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 = -348.380426903 -348.380453204 -348.380453204 Force two-norm initial, final = 0.149935 4.52484e-05 Force max component initial, final = 0.100827 2.61105e-05 Final line search alpha, max atom move = 1 2.61105e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 93.05 Neigh | 0.18672 | 0.18672 | 0.18672 | 0.0 | 1.21 Comm | 0.18893 | 0.18893 | 0.18893 | 0.0 | 1.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.01 Other | | 0.6917 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 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 : 55943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55943 -348.38884 -348.38884 -13.817318 83.203597 -69.829416 -54.826136 -348.38884 0 56000 -348.38887 -348.38887 0.52579114 -2.1695259 2.0494734 1.697426 -348.38887 0 56100 -348.38887 -348.38887 -0.051598896 -0.018954052 -0.045982744 -0.089859892 -348.38887 0 56192 -348.38887 -348.38887 0.0040163052 0.0064097434 0.0014357721 0.0042034001 -348.38887 0 Loop time of 8.1783 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.388844644 -348.388869611 -348.388869611 Force two-norm initial, final = 0.150205 1.86623e-05 Force max component initial, final = 0.101787 7.8408e-06 Final line search alpha, max atom move = 1 7.8408e-06 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5255 | 7.5255 | 7.5255 | 0.0 | 92.02 Neigh | 0.084104 | 0.084104 | 0.084104 | 0.0 | 1.03 Comm | 0.17753 | 0.17753 | 0.17753 | 0.0 | 2.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.01 Other | | 0.3905 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52198 ave 52198 max 52198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52198 Ave neighs/atom = 449.983 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 : 56192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56192 -348.39691 -348.39691 -13.231867 83.817274 -70.992548 -52.520327 -348.39691 0 56200 -348.39693 -348.39693 -1.7652942 -5.5899529 -1.5913666 1.885437 -348.39693 0 56300 -348.39693 -348.39693 0.23566689 -0.031218732 0.34845537 0.38976402 -348.39693 0 56400 -348.39693 -348.39693 -0.055612762 -0.070219458 -0.00086625449 -0.095752574 -348.39693 0 56436 -348.39693 -348.39693 0.013886584 0.03653884 0.030325027 -0.025204113 -348.39693 0 Loop time of 8.08279 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.396909703 -348.396933294 -348.396933294 Force two-norm initial, final = 0.150189 8.3473e-05 Force max component initial, final = 0.102537 4.4696e-05 Final line search alpha, max atom move = 1 4.4696e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4684 | 7.4684 | 7.4684 | 0.0 | 92.40 Neigh | 0.16503 | 0.16503 | 0.16503 | 0.0 | 2.04 Comm | 0.1244 | 0.1244 | 0.1244 | 0.0 | 1.54 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.00 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.01 Other | | 0.3243 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 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 : 56436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56436 -348.40458 -348.40458 -12.555465 84.325491 -72.060819 -49.931066 -348.40458 0 56500 -348.4046 -348.4046 2.0582534 4.0160404 2.7996899 -0.64096992 -348.4046 0 56600 -348.4046 -348.4046 0.5203045 0.8374017 0.99801214 -0.27450035 -348.4046 0 56700 -348.4046 -348.4046 -0.62615057 -0.65451246 -1.1429202 -0.081019081 -348.4046 0 56800 -348.4046 -348.4046 -0.10517507 -0.35320566 0.036583241 0.0010972001 -348.4046 0 56900 -348.4046 -348.4046 -0.00074914557 0.010660455 0.0068143295 -0.019722222 -348.4046 0 57000 -348.4046 -348.4046 -0.00017692063 1.9955056e-05 0.00019638804 -0.00074710499 -348.4046 0 57100 -348.4046 -348.4046 5.0959812e-05 0.00016693586 0.00013251781 -0.00014657423 -348.4046 0 57116 -348.4046 -348.4046 -3.7297193e-06 2.0927593e-06 5.5498552e-07 -1.3836903e-05 -348.4046 0 Loop time of 21.9896 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 = -348.404576059 -348.404598146 -348.404598146 Force two-norm initial, final = 0.149935 2.06101e-08 Force max component initial, final = 0.103157 1.69272e-08 Final line search alpha, max atom move = 1 1.69272e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 94.11 Neigh | 0.059685 | 0.059685 | 0.059685 | 0.0 | 0.27 Comm | 0.30756 | 0.30756 | 0.30756 | 0.0 | 1.40 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.9265 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57116 -348.4118 -348.4118 -11.828056 84.6169 -73.11175 -46.989319 -348.4118 0 57200 -348.41182 -348.41182 -0.094523608 -0.18874979 -0.094013468 -0.00080756793 -348.41182 0 57300 -348.41182 -348.41182 -0.0039735251 0.0033408854 0.0032244924 -0.018485953 -348.41182 0 57400 -348.41182 -348.41182 0.00047680905 0.0014484273 -0.0025389411 0.0025209409 -348.41182 0 57500 -348.41182 -348.41182 6.2378239e-07 -2.4681064e-05 1.7076111e-06 2.48448e-05 -348.41182 0 57600 -348.41182 -348.41182 -5.137856e-09 -6.0286004e-09 -1.2347863e-08 2.9628956e-09 -348.41182 0 57605 -348.41182 -348.41182 1.8438109e-09 -1.4780235e-09 -9.4830275e-11 7.1042863e-09 -348.41182 0 Loop time of 15.9623 on 1 procs for 489 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.411797249 -348.41181759 -348.41181759 Force two-norm initial, final = 0.149395 1.14923e-11 Force max component initial, final = 0.103512 8.69081e-12 Final line search alpha, max atom move = 1 8.69081e-12 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 93.71 Neigh | 0.12395 | 0.12395 | 0.12395 | 0.0 | 0.78 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 1.01 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.7177 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57605 -348.41853 -348.41853 -11.011414 84.788929 -74.051195 -43.771975 -348.41853 0 57700 -348.41854 -348.41854 -1.4309027 -1.2405548 -1.9028616 -1.1492918 -348.41854 0 57800 -348.41854 -348.41854 -0.23993882 -0.48328723 -0.24297233 0.0064431006 -348.41854 0 57900 -348.41854 -348.41854 -0.021443089 -0.085430604 0.056833539 -0.035732201 -348.41854 0 58000 -348.41854 -348.41854 -0.009695191 -0.0081781834 -0.013352513 -0.0075548769 -348.41854 0 58100 -348.41854 -348.41854 -0.00030330256 0.0077809195 -0.010013585 0.0013227575 -348.41854 0 58152 -348.41854 -348.41854 -0.00012111458 0.0013015051 -0.00029703681 -0.0013678121 -348.41854 0 Loop time of 17.7897 on 1 procs for 547 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.418526195 -348.418544767 -348.418544767 Force two-norm initial, final = 0.148639 6.45469e-06 Force max component initial, final = 0.103722 1.67325e-06 Final line search alpha, max atom move = 1 1.67325e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 93.57 Neigh | 0.074039 | 0.074039 | 0.074039 | 0.0 | 0.42 Comm | 0.26766 | 0.26766 | 0.26766 | 0.0 | 1.50 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.01 Other | | 0.8 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58152 -348.42472 -348.42472 -10.119608 84.803181 -74.907292 -40.254714 -348.42472 0 58200 -348.42473 -348.42473 -2.6735377 -4.7164305 0.78934485 -4.0935275 -348.42473 0 58300 -348.42473 -348.42473 0.15443115 0.69894434 -0.014836764 -0.22081413 -348.42473 0 58400 -348.42473 -348.42473 -0.051052664 -0.33954431 -0.23499614 0.42138246 -348.42473 0 58500 -348.42473 -348.42473 -0.039462637 -0.016618298 -0.19983163 0.098062013 -348.42473 0 58600 -348.42473 -348.42473 -0.010456201 -0.0063738103 -0.015676251 -0.0093185416 -348.42473 0 58700 -348.42473 -348.42473 0.0061965265 0.0057095833 0.0037332021 0.0091467942 -348.42473 0 58800 -348.42473 -348.42473 -0.0017817432 -0.00031277205 -0.0027830687 -0.0022493888 -348.42473 0 58900 -348.42473 -348.42473 0.0028441776 0.001870191 0.0033818401 0.0032805017 -348.42473 0 59000 -348.42473 -348.42473 2.3101618e-07 -2.4216049e-07 -1.3491089e-08 9.4870012e-07 -348.42473 0 59041 -348.42473 -348.42473 -3.284987e-08 -3.3698296e-08 -2.1905943e-08 -4.2945372e-08 -348.42473 0 Loop time of 28.8096 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.424715964 -348.424732715 -348.424732715 Force two-norm initial, final = 0.147671 7.78611e-11 Force max component initial, final = 0.103738 5.25347e-11 Final line search alpha, max atom move = 1 5.25347e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.117 | 27.117 | 27.117 | 0.0 | 94.13 Neigh | 0.081369 | 0.081369 | 0.081369 | 0.0 | 0.28 Comm | 0.47626 | 0.47626 | 0.47626 | 0.0 | 1.65 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 1.132 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52206 ave 52206 max 52206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52206 Ave neighs/atom = 450.052 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 : 59041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59041 -348.43032 -348.43032 -9.1525303 84.65216 -75.676111 -36.43364 -348.43032 0 59100 -348.43033 -348.43033 0.76589743 0.72068883 1.3221445 0.25485901 -348.43033 0 59200 -348.43033 -348.43033 -0.27736763 -0.19751618 -0.47828127 -0.15630543 -348.43033 0 59300 -348.43033 -348.43033 0.21245816 0.26998639 0.49050425 -0.12311617 -348.43033 0 59400 -348.43033 -348.43033 0.027332794 0.050189018 -0.1235807 0.15539006 -348.43033 0 59500 -348.43033 -348.43033 -0.0021166802 -0.038308723 -0.0087163797 0.040675062 -348.43033 0 59600 -348.43033 -348.43033 0.0067618889 0.016872946 0.0083886334 -0.0049759131 -348.43033 0 59700 -348.43033 -348.43033 -0.00028995999 -0.00063007479 -0.00044669086 0.00020688567 -348.43033 0 59800 -348.43033 -348.43033 -4.8350283e-05 -2.6267709e-05 -7.1366621e-05 -4.741652e-05 -348.43033 0 59803 -348.43033 -348.43033 1.5883545e-05 1.8117655e-05 1.381454e-05 1.571844e-05 -348.43033 0 Loop time of 24.7906 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.430319647 -348.430334582 -348.430334582 Force two-norm initial, final = 0.146508 4.25108e-08 Force max component initial, final = 0.103552 2.21611e-08 Final line search alpha, max atom move = 1 2.21611e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 93.93 Neigh | 0.057066 | 0.057066 | 0.057066 | 0.0 | 0.23 Comm | 0.32731 | 0.32731 | 0.32731 | 0.0 | 1.32 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0017085 | 0.0017085 | 0.0017085 | 0.0 | 0.01 Other | | 1.118 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52207 ave 52207 max 52207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52207 Ave neighs/atom = 450.06 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59803 -348.43529 -348.43529 -8.1111483 84.336961 -76.355976 -32.31443 -348.43529 0 59900 -348.4353 -348.4353 0.34232365 0.26161658 -0.21046027 0.97581465 -348.4353 0 60000 -348.4353 -348.4353 -0.36715777 -0.30255291 -0.18702291 -0.61189748 -348.4353 0 60100 -348.4353 -348.4353 -0.26179214 -0.15563896 -0.26374769 -0.36598978 -348.4353 0 60200 -348.4353 -348.4353 -0.00935884 0.14353401 -0.052572063 -0.11903847 -348.4353 0 60300 -348.4353 -348.4353 0.001299249 -0.0042001588 0.0020592669 0.0060386389 -348.4353 0 60400 -348.4353 -348.4353 6.8786272e-05 0.0012126659 0.00014904813 -0.0011553552 -348.4353 0 60435 -348.4353 -348.4353 -6.8856334e-06 -6.811491e-05 0.00010397154 -5.651353e-05 -348.4353 0 Loop time of 20.5402 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.435290689 -348.435303845 -348.435303845 Force two-norm initial, final = 0.145184 2.02221e-07 Force max component initial, final = 0.103166 1.2719e-07 Final line search alpha, max atom move = 1 1.2719e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.45 | 19.45 | 19.45 | 0.0 | 94.69 Neigh | 0.054082 | 0.054082 | 0.054082 | 0.0 | 0.26 Comm | 0.20175 | 0.20175 | 0.20175 | 0.0 | 0.98 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.01 Other | | 0.8332 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60435 -348.43958 -348.43958 -6.9963396 83.853555 -76.94396 -27.898614 -348.43958 0 60500 -348.43959 -348.43959 0.94281342 1.5699226 2.1081705 -0.84965286 -348.43959 0 60600 -348.43959 -348.43959 -0.16148702 -0.33861516 -0.11339392 -0.032451992 -348.43959 0 60700 -348.43959 -348.43959 -0.011951481 0.39750857 -0.080356205 -0.35300681 -348.43959 0 60800 -348.43959 -348.43959 -0.16701927 -0.25029812 -0.076335376 -0.17442432 -348.43959 0 60900 -348.43959 -348.43959 -0.013866274 -0.011516714 -0.033032678 0.0029505718 -348.43959 0 61000 -348.43959 -348.43959 -0.0092074348 -0.021033684 -0.0073791637 0.00079054351 -348.43959 0 61100 -348.43959 -348.43959 -0.0010890973 -0.002034799 -0.0025252854 0.0012927924 -348.43959 0 61200 -348.43959 -348.43959 -1.7954756e-07 -2.3423105e-06 2.0807442e-06 -2.7707637e-07 -348.43959 0 61300 -348.43959 -348.43959 -5.2448154e-09 -9.2996899e-09 -1.3823557e-09 -5.0524008e-09 -348.43959 0 61305 -348.43959 -348.43959 -1.4096169e-09 -2.2466757e-09 -4.9886212e-09 3.0064464e-09 -348.43959 0 Loop time of 28.3413 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.439583075 -348.439594543 -348.439594543 Force two-norm initial, final = 0.143731 1.04032e-11 Force max component initial, final = 0.102574 6.10261e-12 Final line search alpha, max atom move = 1 6.10261e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.596 | 26.596 | 26.596 | 0.0 | 93.84 Neigh | 0.030384 | 0.030384 | 0.030384 | 0.0 | 0.11 Comm | 0.45365 | 0.45365 | 0.45365 | 0.0 | 1.60 Output | 0.041076 | 0.041076 | 0.041076 | 0.0 | 0.14 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.01 Other | | 1.219 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52263 ave 52263 max 52263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52263 Ave neighs/atom = 450.543 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 : 61305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61305 -348.44315 -348.44315 -5.3005926 84.175289 -76.965649 -23.111418 -348.44315 0 61400 -348.44316 -348.44316 -0.3722087 0.20981038 0.17840571 -1.5048422 -348.44316 0 61500 -348.44316 -348.44316 -0.27965328 -0.56603017 -0.15254909 -0.12038058 -348.44316 0 61600 -348.44316 -348.44316 0.22429918 0.03902175 0.24651439 0.38736141 -348.44316 0 61700 -348.44316 -348.44316 0.0085793695 0.007535904 0.008564953 0.0096372515 -348.44316 0 61800 -348.44316 -348.44316 -0.0016973005 -0.010958678 0.0017799686 0.0040868074 -348.44316 0 61900 -348.44316 -348.44316 -0.014001689 -0.0099674436 -0.013287612 -0.018750011 -348.44316 0 62000 -348.44316 -348.44316 -0.0016222822 0.0022245172 0.00052793178 -0.0076192956 -348.44316 0 62014 -348.44316 -348.44316 -0.00022076217 0.011126559 -0.013302768 0.0015139225 -348.44316 0 Loop time of 23.6401 on 1 procs for 709 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 = -348.443152826 -348.443162777 -348.443162777 Force two-norm initial, final = 0.142644 2.14582e-05 Force max component initial, final = 0.102966 1.62733e-05 Final line search alpha, max atom move = 1 1.62733e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.043 | 22.043 | 22.043 | 0.0 | 93.24 Neigh | 0.029655 | 0.029655 | 0.029655 | 0.0 | 0.13 Comm | 0.51435 | 0.51435 | 0.51435 | 0.0 | 2.18 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 1.051 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52239 ave 52239 max 52239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52239 Ave neighs/atom = 450.336 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62014 -348.44596 -348.44596 -4.5607135 82.370758 -77.857856 -18.195043 -348.44596 0 62100 -348.44596 -348.44596 -0.035346363 -0.29778792 -0.26459174 0.45634057 -348.44596 0 62200 -348.44596 -348.44596 -0.072703144 -0.037124887 -0.21944392 0.03845938 -348.44596 0 62300 -348.44596 -348.44596 0.0010865232 -0.011564608 0.0076234575 0.0072007201 -348.44596 0 62400 -348.44596 -348.44596 -1.8397324e-07 5.2437646e-05 5.6200046e-06 -5.860957e-05 -348.44596 0 62500 -348.44596 -348.44596 -1.2810084e-08 -3.3600095e-08 1.0778478e-08 -1.5608634e-08 -348.44596 0 62504 -348.44596 -348.44596 7.7624062e-09 5.1666646e-09 1.1474316e-08 6.6462377e-09 -348.44596 0 Loop time of 15.9139 on 1 procs for 490 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 = -348.44595578 -348.445964367 -348.445964367 Force two-norm initial, final = 0.140619 1.78194e-11 Force max component initial, final = 0.100759 1.40365e-11 Final line search alpha, max atom move = 1 1.40365e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.78 | 14.78 | 14.78 | 0.0 | 92.88 Neigh | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.70 Comm | 0.2377 | 0.2377 | 0.2377 | 0.0 | 1.49 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.021449 | 0.021449 | 0.021449 | 0.0 | 0.13 Other | | 0.7625 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 62504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62504 -348.44795 -348.44795 -3.2345452 81.362345 -78.144462 -12.921519 -348.44795 0 62600 -348.44796 -348.44796 -0.13116324 -0.074250144 -0.10765031 -0.21158926 -348.44796 0 62700 -348.44796 -348.44796 0.00640376 0.25285621 -0.022393283 -0.21125165 -348.44796 0 62800 -348.44796 -348.44796 -0.0095064179 -0.048273883 0.0031020254 0.016652604 -348.44796 0 62900 -348.44796 -348.44796 -0.00022340112 -0.00031969688 -0.00021785831 -0.00013264818 -348.44796 0 63000 -348.44796 -348.44796 -3.0944906e-07 1.4238453e-08 -6.6221698e-07 -2.8036866e-07 -348.44796 0 63042 -348.44796 -348.44796 -1.6851039e-08 -2.3389027e-08 -1.2689008e-08 -1.4475083e-08 -348.44796 0 Loop time of 17.3721 on 1 procs for 538 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.447947873 -348.447955373 -348.447955373 Force two-norm initial, final = 0.139021 6.20888e-11 Force max component initial, final = 0.0995246 2.86082e-11 Final line search alpha, max atom move = 1 2.86082e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.259 | 16.259 | 16.259 | 0.0 | 93.59 Neigh | 0.0066192 | 0.0066192 | 0.0066192 | 0.0 | 0.04 Comm | 0.30316 | 0.30316 | 0.30316 | 0.0 | 1.75 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.058095 | 0.058095 | 0.058095 | 0.0 | 0.33 Other | | 0.7449 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 63042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63042 -348.44909 -348.44909 -3.396908 80.221949 -77.989317 -12.423356 -348.44909 0 63100 -348.4491 -348.4491 -0.012576511 0.078262369 0.078795835 -0.19478774 -348.4491 0 63200 -348.4491 -348.4491 0.095987527 0.013347978 0.18418571 0.090428897 -348.4491 0 63300 -348.4491 -348.4491 0.053581983 0.052536174 0.069366093 0.038843682 -348.4491 0 63400 -348.4491 -348.4491 -0.17655975 -0.16510217 -0.17646255 -0.18811454 -348.4491 0 63447 -348.4491 -348.4491 0.020009531 0.017022994 -0.035407478 0.078413079 -348.4491 0 Loop time of 13.1965 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.449092021 -348.449098734 -348.449098734 Force two-norm initial, final = 0.137773 0.000116734 Force max component initial, final = 0.0981293 9.59169e-05 Final line search alpha, max atom move = 1 9.59169e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.446 | 12.446 | 12.446 | 0.0 | 94.32 Neigh | 0.0033062 | 0.0033062 | 0.0033062 | 0.0 | 0.03 Comm | 0.2144 | 0.2144 | 0.2144 | 0.0 | 1.62 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.021216 | 0.021216 | 0.021216 | 0.0 | 0.16 Other | | 0.5109 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 63447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63447 -348.44935 -348.44935 1.6552063 79.452857 -78.024416 3.5371779 -348.44935 0 63500 -348.44935 -348.44935 -0.36571658 -0.58926789 -0.23465189 -0.27322997 -348.44935 0 63600 -348.44935 -348.44935 0.18660242 0.22967004 0.25060197 0.079535256 -348.44935 0 63700 -348.44935 -348.44935 -0.069028789 -0.050369645 -0.031138677 -0.12557804 -348.44935 0 63744 -348.44935 -348.44935 0.01047244 0.01226873 0.015276487 0.0038721041 -348.44935 0 Loop time of 9.65742 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.449348781 -348.449354985 -348.449354985 Force two-norm initial, final = 0.136336 2.68453e-05 Force max component initial, final = 0.0971882 1.86876e-05 Final line search alpha, max atom move = 1 1.86876e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1141 | 9.1141 | 9.1141 | 0.0 | 94.37 Neigh | 0.040231 | 0.040231 | 0.040231 | 0.0 | 0.42 Comm | 0.12344 | 0.12344 | 0.12344 | 0.0 | 1.28 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.3789 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 63744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63744 -348.44889 -348.44889 0.75908376 -79.795178 78.442288 3.6301413 -348.44889 0 63800 -348.4489 -348.4489 0.10075334 0.060888879 0.063254876 0.17811627 -348.4489 0 63900 -348.4489 -348.4489 -0.14557873 -0.081019923 0.14308853 -0.49880479 -348.4489 0 64000 -348.4489 -348.4489 0.0078522868 0.0018493401 -0.0015021327 0.023209653 -348.4489 0 64100 -348.4489 -348.4489 0.0022482002 0.0021501626 0.0021948412 0.0023995969 -348.4489 0 64125 -348.4489 -348.4489 -4.8508198e-07 -2.9329028e-05 9.6830827e-06 1.81907e-05 -348.4489 0 Loop time of 12.3421 on 1 procs for 381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.448894298 -348.448900717 -348.448900717 Force two-norm initial, final = 0.136999 2.46198e-07 Force max component initial, final = 0.0976071 5.52525e-08 Final line search alpha, max atom move = 1 5.52525e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.63 | 11.63 | 11.63 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19506 | 0.19506 | 0.19506 | 0.0 | 1.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.01 Other | | 0.5164 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64125 -348.44756 -348.44756 2.6922303 -80.284007 78.360251 10.000447 -348.44756 0 64200 -348.44757 -348.44757 0.0076708154 0.23963845 -0.12592015 -0.090705858 -348.44757 0 64300 -348.44757 -348.44757 0.012417953 -0.039189885 0.16685749 -0.090413746 -348.44757 0 64400 -348.44757 -348.44757 0.0016224814 0.020705122 -0.034356273 0.018518595 -348.44757 0 64500 -348.44757 -348.44757 -0.011294257 0.0040136333 0.0022970138 -0.040193419 -348.44757 0 64600 -348.44757 -348.44757 0.00089735539 0.0020221177 0.000509006 0.0001609425 -348.44757 0 64700 -348.44757 -348.44757 9.0375734e-06 -0.00048594164 0.00018620263 0.00032685174 -348.44757 0 64800 -348.44757 -348.44757 -4.7043195e-06 -5.7304824e-06 -3.0796131e-06 -5.3028631e-06 -348.44757 0 64891 -348.44757 -348.44757 -2.2993911e-08 -1.0991181e-08 -2.5482964e-08 -3.2507588e-08 -348.44757 0 Loop time of 24.8461 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.447561612 -348.447568479 -348.447568479 Force two-norm initial, final = 0.137859 5.4568e-11 Force max component initial, final = 0.0982051 3.97639e-11 Final line search alpha, max atom move = 1 3.97639e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.236 | 23.236 | 23.236 | 0.0 | 93.52 Neigh | 0.027003 | 0.027003 | 0.027003 | 0.0 | 0.11 Comm | 0.42065 | 0.42065 | 0.42065 | 0.0 | 1.69 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0017228 | 0.0017228 | 0.0017228 | 0.0 | 0.01 Other | | 1.161 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 64891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64891 -348.44539 -348.44539 4.0655623 -80.898269 78.171685 14.923271 -348.44539 0 64900 -348.4454 -348.4454 7.3454583 12.992653 9.0753487 -0.031627166 -348.4454 0 65000 -348.4454 -348.4454 -0.71719312 -0.46013017 -0.89295279 -0.79849639 -348.4454 0 65100 -348.4454 -348.4454 0.23106971 0.21950236 0.12525427 0.34845249 -348.4454 0 65200 -348.4454 -348.4454 -0.007291593 -0.0018486622 -0.017316527 -0.0027095898 -348.4454 0 65300 -348.4454 -348.4454 0.00023415292 0.00052056649 0.0005371232 -0.00035523092 -348.4454 0 65373 -348.4454 -348.4454 8.615956e-09 -1.7780489e-07 -3.7401125e-08 2.4105389e-07 -348.4454 0 Loop time of 15.5703 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.445388758 -348.445396447 -348.445396447 Force two-norm initial, final = 0.138956 5.30067e-10 Force max component initial, final = 0.0989568 2.94862e-10 Final line search alpha, max atom move = 1 2.94862e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 94.25 Neigh | 0.044035 | 0.044035 | 0.044035 | 0.0 | 0.28 Comm | 0.23653 | 0.23653 | 0.23653 | 0.0 | 1.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0010338 | 0.0010338 | 0.0010338 | 0.0 | 0.01 Other | | 0.6136 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 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 : 65373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65373 -348.44242 -348.44242 4.8679302 -82.680802 77.853457 19.431135 -348.44242 0 65400 -348.44242 -348.44242 0.16134743 1.9720769 -1.450809 -0.03722557 -348.44242 0 65500 -348.44242 -348.44242 -0.60740996 -0.20236283 -0.86449318 -0.75537386 -348.44242 0 65600 -348.44242 -348.44242 0.19637369 0.17002315 0.33112457 0.087973353 -348.44242 0 65700 -348.44242 -348.44242 -0.15768721 -0.18890151 -0.23937864 -0.044781485 -348.44242 0 65800 -348.44242 -348.44242 0.01158227 0.0075353998 0.012668382 0.014543028 -348.44242 0 65900 -348.44242 -348.44242 0.024995065 0.027896574 0.027802282 0.019286339 -348.44242 0 65924 -348.44242 -348.44242 0.0045869043 0.0090569478 0.00832577 -0.0036220049 -348.44242 0 Loop time of 17.8116 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.442415153 -348.442424031 -348.442424031 Force two-norm initial, final = 0.141156 1.5722e-05 Force max component initial, final = 0.101138 1.10795e-05 Final line search alpha, max atom move = 1 1.10795e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.8 | 16.8 | 16.8 | 0.0 | 94.32 Neigh | 0.027003 | 0.027003 | 0.027003 | 0.0 | 0.15 Comm | 0.33212 | 0.33212 | 0.33212 | 0.0 | 1.86 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.01 Other | | 0.6506 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52247 ave 52247 max 52247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52247 Ave neighs/atom = 450.405 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 : 65924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65924 -348.43869 -348.43869 5.0866055 -84.558431 76.244173 23.574074 -348.43869 0 66000 -348.4387 -348.4387 -0.74060604 -0.29109821 -0.94448193 -0.98623798 -348.4387 0 66100 -348.4387 -348.4387 -0.20296367 0.086498341 -0.25397472 -0.44141463 -348.4387 0 66200 -348.4387 -348.4387 0.056739772 -0.13508711 0.108395 0.19691143 -348.4387 0 66300 -348.4387 -348.4387 0.00089482637 -0.010169896 -0.0091157048 0.02197008 -348.4387 0 66400 -348.4387 -348.4387 1.1224586e-05 1.0075544e-05 1.1659728e-05 1.1938487e-05 -348.4387 0 66500 -348.4387 -348.4387 -6.216061e-08 -7.4187231e-09 -1.1393387e-07 -6.5129243e-08 -348.4387 0 66577 -348.4387 -348.4387 1.3819996e-09 2.4366932e-09 -1.0211073e-09 2.7304129e-09 -348.4387 0 Loop time of 21.1619 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.438685932 -348.438696081 -348.438696081 Force two-norm initial, final = 0.142539 5.11441e-12 Force max component initial, final = 0.103435 3.33991e-12 Final line search alpha, max atom move = 1 3.33991e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.859 | 19.859 | 19.859 | 0.0 | 93.84 Neigh | 0.04686 | 0.04686 | 0.04686 | 0.0 | 0.22 Comm | 0.23971 | 0.23971 | 0.23971 | 0.0 | 1.13 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0014784 | 0.0014784 | 0.0014784 | 0.0 | 0.01 Other | | 1.014 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52242 ave 52242 max 52242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52242 Ave neighs/atom = 450.362 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 : 66577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66577 -348.43424 -348.43424 6.7660657 -85.353509 76.941159 28.710547 -348.43424 0 66600 -348.43426 -348.43426 -5.0200669 -5.7042483 -4.8230119 -4.5329406 -348.43426 0 66700 -348.43426 -348.43426 0.002691115 -0.00599177 -0.0040348243 0.018099939 -348.43426 0 66800 -348.43426 -348.43426 0.01615168 0.015363258 0.055399469 -0.022307688 -348.43426 0 66900 -348.43426 -348.43426 -0.00043910027 -0.0005203516 -0.00071828812 -7.8661077e-05 -348.43426 0 67000 -348.43426 -348.43426 -3.9388024e-07 -1.3908307e-06 -8.7542735e-07 1.0846173e-06 -348.43426 0 67034 -348.43426 -348.43426 9.4007321e-09 5.3936563e-09 2.0261744e-08 2.5467957e-09 -348.43426 0 Loop time of 14.7932 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.434244996 -348.434256906 -348.434256906 Force two-norm initial, final = 0.145309 3.6987e-11 Force max component initial, final = 0.104408 2.47838e-11 Final line search alpha, max atom move = 1 2.47838e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.784 | 13.784 | 13.784 | 0.0 | 93.18 Neigh | 0.046667 | 0.046667 | 0.046667 | 0.0 | 0.32 Comm | 0.2512 | 0.2512 | 0.2512 | 0.0 | 1.70 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.7097 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52242 ave 52242 max 52242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52242 Ave neighs/atom = 450.362 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 : 67034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67034 -348.42914 -348.42914 8.3776905 -84.648463 76.390844 33.39069 -348.42914 0 67100 -348.42915 -348.42915 0.64391305 0.29156833 1.2828969 0.35727391 -348.42915 0 67200 -348.42915 -348.42915 -0.018826729 0.07029116 -0.074073442 -0.052697904 -348.42915 0 67300 -348.42915 -348.42915 0.013158146 0.0043736918 0.017529323 0.017571424 -348.42915 0 67400 -348.42915 -348.42915 -6.5453239e-06 -2.260746e-05 -1.0744847e-05 1.3716335e-05 -348.42915 0 67500 -348.42915 -348.42915 4.9532232e-08 1.2834105e-07 2.1965302e-08 -1.7096604e-09 -348.42915 0 67555 -348.42915 -348.42915 7.8252248e-09 2.8565276e-08 -3.0270623e-09 -2.0625395e-09 -348.42915 0 Loop time of 16.9576 on 1 procs for 521 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.429138217 -348.429151807 -348.429151807 Force two-norm initial, final = 0.145878 3.54515e-11 Force max component initial, final = 0.103546 3.49449e-11 Final line search alpha, max atom move = 1 3.49449e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 94.02 Neigh | 0.06287 | 0.06287 | 0.06287 | 0.0 | 0.37 Comm | 0.26525 | 0.26525 | 0.26525 | 0.0 | 1.56 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.01 Other | | 0.6847 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 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 : 67555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67555 -348.42341 -348.42341 9.4093194 -84.949341 75.71618 37.461119 -348.42341 0 67600 -348.42342 -348.42342 -1.1844868 -1.1397545 -0.89813049 -1.5155755 -348.42342 0 67700 -348.42343 -348.42343 0.0061821214 -0.028246349 0.022891093 0.02390162 -348.42343 0 67800 -348.42343 -348.42343 0.0060754654 -0.023654144 0.00579852 0.03608202 -348.42343 0 67900 -348.42343 -348.42343 -0.007240935 -0.041638601 -0.001272529 0.021188325 -348.42343 0 67921 -348.42343 -348.42343 0.0045643561 0.0043614161 0.0021270502 0.0072046018 -348.42343 0 Loop time of 11.9628 on 1 procs for 366 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.423409666 -348.423425057 -348.423425057 Force two-norm initial, final = 0.147217 1.16042e-05 Force max component initial, final = 0.103915 8.81301e-06 Final line search alpha, max atom move = 1 8.81301e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 93.31 Neigh | 0.030308 | 0.030308 | 0.030308 | 0.0 | 0.25 Comm | 0.18664 | 0.18664 | 0.18664 | 0.0 | 1.56 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.017115 | 0.017115 | 0.017115 | 0.0 | 0.14 Other | | 0.5664 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 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 : 67921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67921 -348.41711 -348.41711 9.8502361 -85.882032 74.921963 40.510777 -348.41711 0 68000 -348.41712 -348.41712 0.067670398 -1.2057596 1.6748165 -0.26604569 -348.41712 0 68100 -348.41713 -348.41713 0.41798946 0.77730569 0.5853438 -0.10868111 -348.41713 0 68200 -348.41713 -348.41713 -0.017181129 -0.15180745 -0.068205382 0.16846945 -348.41713 0 68300 -348.41713 -348.41713 -0.019312068 -0.0054498026 -0.026981433 -0.02550497 -348.41713 0 68303 -348.41713 -348.41713 0.020011898 0.021349352 0.023377239 0.015309102 -348.41713 0 Loop time of 12.3719 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.417108165 -348.417125328 -348.417125328 Force two-norm initial, final = 0.148749 6.49079e-05 Force max component initial, final = 0.105057 2.85954e-05 Final line search alpha, max atom move = 1 2.85954e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 92.48 Neigh | 0.087425 | 0.087425 | 0.087425 | 0.0 | 0.71 Comm | 0.28938 | 0.28938 | 0.28938 | 0.0 | 2.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.5529 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 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 : 68303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68303 -348.41028 -348.41028 10.747049 -85.388952 73.642513 43.987586 -348.41028 0 68400 -348.4103 -348.4103 0.37996874 0.34140921 0.51625637 0.28224065 -348.4103 0 68500 -348.4103 -348.4103 -0.0035430264 0.0033449019 -0.022168078 0.008194097 -348.4103 0 68600 -348.4103 -348.4103 0.062726876 0.037693189 0.011192678 0.13929476 -348.4103 0 68700 -348.4103 -348.4103 0.018248056 0.015313723 0.0091652787 0.030265166 -348.4103 0 68800 -348.4103 -348.4103 0.00079041679 0.0015823195 0.00042772602 0.00036120487 -348.4103 0 68900 -348.4103 -348.4103 2.553285e-06 2.5896603e-06 2.7661595e-06 2.3040352e-06 -348.4103 0 69000 -348.4103 -348.4103 -4.0250445e-08 2.3651438e-07 1.1680694e-07 -4.7407265e-07 -348.4103 0 69100 -348.4103 -348.4103 2.9563601e-08 3.555579e-08 1.2600327e-08 4.0534686e-08 -348.4103 0 69200 -348.4103 -348.4103 1.6862799e-09 1.0442699e-08 3.6513403e-09 -9.0352001e-09 -348.4103 0 69226 -348.4103 -348.4103 1.6048887e-10 -9.5176007e-09 1.3047636e-09 8.6943038e-09 -348.4103 0 Loop time of 30.0773 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.41027855 -348.410297497 -348.410297497 Force two-norm initial, final = 0.148979 1.66778e-11 Force max component initial, final = 0.104455 1.16436e-11 Final line search alpha, max atom move = 1 1.16436e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.185 | 28.185 | 28.185 | 0.0 | 93.71 Neigh | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.38 Comm | 0.59748 | 0.59748 | 0.59748 | 0.0 | 1.99 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.01 Other | | 1.178 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52222 ave 52222 max 52222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52222 Ave neighs/atom = 450.19 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69226 -348.40297 -348.40297 11.528764 -85.219166 72.673338 47.132121 -348.40297 0 69300 -348.40299 -348.40299 0.18558484 0.75084375 1.5790759 -1.7731652 -348.40299 0 69400 -348.40299 -348.40299 0.068546635 0.24740123 0.36423344 -0.40599476 -348.40299 0 69500 -348.40299 -348.40299 0.26634118 0.29636377 0.25591336 0.24674639 -348.40299 0 69600 -348.40299 -348.40299 0.021435196 0.022906207 0.019947886 0.021451494 -348.40299 0 69700 -348.40299 -348.40299 -0.020733606 -0.014117131 -0.026135629 -0.021948057 -348.40299 0 69759 -348.40299 -348.40299 0.0012209192 0.00095354735 0.001916913 0.00079229724 -348.40299 0 Loop time of 17.3826 on 1 procs for 533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.402969063 -348.402989716 -348.402989716 Force two-norm initial, final = 0.149687 3.21306e-06 Force max component initial, final = 0.104248 2.34486e-06 Final line search alpha, max atom move = 1 2.34486e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.374 | 16.374 | 16.374 | 0.0 | 94.20 Neigh | 0.073652 | 0.073652 | 0.073652 | 0.0 | 0.42 Comm | 0.27907 | 0.27907 | 0.27907 | 0.0 | 1.61 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.037776 | 0.037776 | 0.037776 | 0.0 | 0.22 Other | | 0.6182 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69759 -348.39523 -348.39523 12.774176 -84.525266 72.13098 50.716813 -348.39523 0 69800 -348.39525 -348.39525 -3.9932711 -3.4335127 -2.6831347 -5.863166 -348.39525 0 69900 -348.39525 -348.39525 0.15353651 -0.009191941 0.14689777 0.3229037 -348.39525 0 70000 -348.39525 -348.39525 -0.11818346 -0.14558254 -0.17089388 -0.038073954 -348.39525 0 70100 -348.39525 -348.39525 0.048272626 -0.01478078 0.0035893652 0.15600929 -348.39525 0 70200 -348.39525 -348.39525 -0.019401881 -0.025620506 -0.037609393 0.0050242548 -348.39525 0 70300 -348.39525 -348.39525 0.00012497726 0.00051267854 -0.00066029399 0.00052254723 -348.39525 0 70393 -348.39525 -348.39525 -2.3009218e-06 -4.2663834e-07 3.3885437e-06 -9.8646707e-06 -348.39525 0 Loop time of 20.7102 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.395225054 -348.395247529 -348.395247529 Force two-norm initial, final = 0.150586 2.50029e-08 Force max component initial, final = 0.1034 1.20674e-08 Final line search alpha, max atom move = 1 1.20674e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.496 | 19.496 | 19.496 | 0.0 | 94.14 Neigh | 0.090308 | 0.090308 | 0.090308 | 0.0 | 0.44 Comm | 0.2099 | 0.2099 | 0.2099 | 0.0 | 1.01 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.01 Other | | 0.9123 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52229 ave 52229 max 52229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52229 Ave neighs/atom = 450.25 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70393 -348.38709 -348.38709 12.915373 -84.25934 70.996509 52.008949 -348.38709 0 70400 -348.38711 -348.38711 2.3736876 2.8267472 -0.91733842 5.2116539 -348.38711 0 70500 -348.38712 -348.38712 0.87307751 0.015508202 1.1591416 1.4445827 -348.38712 0 70600 -348.38712 -348.38712 0.12576149 0.25377176 -0.2639961 0.38750883 -348.38712 0 70700 -348.38712 -348.38712 -0.11786089 -0.10602887 0.1626276 -0.4101814 -348.38712 0 70800 -348.38712 -348.38712 -0.013674127 -0.023143033 -0.012860644 -0.0050187031 -348.38712 0 70900 -348.38712 -348.38712 -0.00014732509 0.00031324326 -0.00029027287 -0.00046494567 -348.38712 0 71000 -348.38712 -348.38712 1.5758102e-06 3.1014117e-06 1.1561534e-05 -9.935515e-06 -348.38712 0 71100 -348.38712 -348.38712 -2.7494473e-08 -3.5319252e-07 1.3853036e-08 2.5685607e-07 -348.38712 0 71178 -348.38712 -348.38712 -8.4638575e-10 -1.2906106e-09 -1.3633154e-09 1.1476875e-10 -348.38712 0 Loop time of 25.4587 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.387093411 -348.387117382 -348.387117382 Force two-norm initial, final = 0.150326 6.67519e-12 Force max component initial, final = 0.103076 1.67252e-12 Final line search alpha, max atom move = 1 1.67252e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 93.85 Neigh | 0.094202 | 0.094202 | 0.094202 | 0.0 | 0.37 Comm | 0.47563 | 0.47563 | 0.47563 | 0.0 | 1.87 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.038379 | 0.038379 | 0.038379 | 0.0 | 0.15 Other | | 0.9568 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 71178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71178 -348.37862 -348.37862 12.460144 -84.07851 69.757212 51.701729 -348.37862 0 71200 -348.37864 -348.37864 1.612076 4.4097391 -2.4585737 2.8850628 -348.37864 0 71300 -348.37865 -348.37865 -0.095005961 2.2273037 -0.76053326 -1.7517883 -348.37865 0 71400 -348.37865 -348.37865 0.020585615 0.48253997 -0.062554309 -0.35822882 -348.37865 0 71500 -348.37865 -348.37865 -0.017029568 0.050597576 -0.079300064 -0.022386217 -348.37865 0 71600 -348.37865 -348.37865 0.00056237941 -0.0062940336 -0.0079062377 0.01588741 -348.37865 0 71700 -348.37865 -348.37865 0.00050557958 0.0012514662 0.00093552524 -0.00067025272 -348.37865 0 71800 -348.37865 -348.37865 -0.0001474757 -0.00050419332 -0.00024078419 0.00030255041 -348.37865 0 71900 -348.37865 -348.37865 -2.3123217e-06 -5.0507624e-06 1.1690707e-06 -3.0552734e-06 -348.37865 0 71966 -348.37865 -348.37865 -2.3481423e-09 -3.2748765e-09 3.9905127e-09 -7.7600631e-09 -348.37865 0 Loop time of 25.5625 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 = -348.378622688 -348.378647451 -348.378647451 Force two-norm initial, final = 0.149253 1.43137e-11 Force max component initial, final = 0.102857 9.49307e-12 Final line search alpha, max atom move = 1 9.49307e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.953 | 23.953 | 23.953 | 0.0 | 93.70 Neigh | 0.057421 | 0.057421 | 0.057421 | 0.0 | 0.22 Comm | 0.49991 | 0.49991 | 0.49991 | 0.0 | 1.96 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.05 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52233 ave 52233 max 52233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52233 Ave neighs/atom = 450.284 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 : 71966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71966 -348.36986 -348.36986 15.530643 -81.184101 68.839941 58.936087 -348.36986 0 72000 -348.36988 -348.36988 -0.47118892 -4.4866417 0.22263498 2.8504399 -348.36988 0 72100 -348.36988 -348.36988 2.1343941 4.841728 0.7003713 0.86108307 -348.36988 0 72200 -348.36988 -348.36988 0.037606702 0.019024458 -0.004014431 0.097810079 -348.36988 0 72300 -348.36988 -348.36988 -0.017198021 -0.025066222 -0.0017023916 -0.02482545 -348.36988 0 72400 -348.36988 -348.36988 0.0082157541 0.0026174862 0.018896116 0.0031336605 -348.36988 0 72500 -348.36988 -348.36988 0.00025481782 -0.0014806616 0.0030408062 -0.00079569118 -348.36988 0 72600 -348.36988 -348.36988 -7.2742716e-05 0.00055733392 0.0007782243 -0.0015537864 -348.36988 0 72700 -348.36988 -348.36988 -0.00012102558 -0.00022531257 3.3282626e-05 -0.00017104679 -348.36988 0 72800 -348.36988 -348.36988 1.0937357e-09 2.0771063e-08 -7.2257464e-09 -1.0264109e-08 -348.36988 0 72900 -348.36988 -348.36988 -2.0094595e-09 -7.4974786e-10 -2.8843712e-09 -2.3942593e-09 -348.36988 0 72961 -348.36988 -348.36988 -1.1838246e-09 -2.1070667e-09 4.2538949e-10 -1.8697967e-09 -348.36988 0 Loop time of 32.3476 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.369855027 -348.369882034 -348.369882034 Force two-norm initial, final = 0.150339 5.615e-12 Force max component initial, final = 0.0993169 2.57788e-12 Final line search alpha, max atom move = 1 2.57788e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.297 | 30.297 | 30.297 | 0.0 | 93.66 Neigh | 0.20697 | 0.20697 | 0.20697 | 0.0 | 0.64 Comm | 0.51883 | 0.51883 | 0.51883 | 0.0 | 1.60 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.01 Other | | 1.323 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 72961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72961 -348.36084 -348.36084 14.410697 -81.808325 67.153507 57.886909 -348.36084 0 73000 -348.36087 -348.36087 -2.0997096 -4.5651138 1.5979778 -3.331993 -348.36087 0 73100 -348.36087 -348.36087 -0.33791859 -0.53365908 -0.77656086 0.29646416 -348.36087 0 73200 -348.36087 -348.36087 0.080813745 0.10142443 0.061043995 0.079972805 -348.36087 0 73300 -348.36087 -348.36087 -0.0045792249 -0.011349532 -0.012301679 0.0099135369 -348.36087 0 73400 -348.36087 -348.36087 -0.00078705293 0.0011485472 -0.005764747 0.002255041 -348.36087 0 73500 -348.36087 -348.36087 -0.00018300033 -0.00018796659 -0.00018123742 -0.00017979697 -348.36087 0 73600 -348.36087 -348.36087 1.1919557e-06 -2.3130419e-07 3.2144337e-06 5.9273769e-07 -348.36087 0 73700 -348.36087 -348.36087 3.0359473e-07 9.780583e-08 2.8608262e-07 5.2689572e-07 -348.36087 0 73800 -348.36087 -348.36087 -4.1491531e-08 -1.4714448e-09 -2.8224668e-08 -9.4778479e-08 -348.36087 0 73826 -348.36087 -348.36087 -4.4939488e-09 -6.4028246e-10 -6.9119043e-09 -5.9296598e-09 -348.36087 0 Loop time of 28.2016 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.360840816 -348.360868264 -348.360868264 Force two-norm initial, final = 0.149161 1.29033e-11 Force max component initial, final = 0.100082 8.45558e-12 Final line search alpha, max atom move = 1 8.45558e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.438 | 26.438 | 26.438 | 0.0 | 93.75 Neigh | 0.098417 | 0.098417 | 0.098417 | 0.0 | 0.35 Comm | 0.39689 | 0.39689 | 0.39689 | 0.0 | 1.41 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.042638 | 0.042638 | 0.042638 | 0.0 | 0.15 Other | | 1.226 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52225 ave 52225 max 52225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52225 Ave neighs/atom = 450.216 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 : 73826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73826 -348.35162 -348.35162 15.285176 -80.596472 65.887023 60.564979 -348.35162 0 73900 -348.35165 -348.35165 -0.62140218 0.76560336 -1.3611974 -1.2686125 -348.35165 0 74000 -348.35165 -348.35165 0.30226842 0.29461203 0.36043241 0.2517608 -348.35165 0 74100 -348.35165 -348.35165 0.075871627 0.17206591 0.044817691 0.010731281 -348.35165 0 74200 -348.35165 -348.35165 -0.0024246315 -0.010210294 -0.00083613938 0.003772539 -348.35165 0 74300 -348.35165 -348.35165 -0.00044068927 -0.0095288178 -0.001701574 0.009908324 -348.35165 0 74400 -348.35165 -348.35165 5.8216096e-08 6.4355927e-06 1.8504387e-06 -8.1113831e-06 -348.35165 0 74500 -348.35165 -348.35165 3.0397805e-09 -6.9720734e-08 -4.184327e-09 8.3024402e-08 -348.35165 0 74600 -348.35165 -348.35165 -3.5879076e-08 -6.6031982e-08 -2.0456687e-08 -2.114856e-08 -348.35165 0 74663 -348.35165 -348.35165 1.2805955e-08 1.0551536e-08 1.7927368e-08 9.9389613e-09 -348.35165 0 Loop time of 27.509 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.35161788 -348.351646446 -348.351646446 Force two-norm initial, final = 0.149002 2.86039e-11 Force max component initial, final = 0.0986009 2.19316e-11 Final line search alpha, max atom move = 1 2.19316e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.551 | 25.551 | 25.551 | 0.0 | 92.88 Neigh | 0.21368 | 0.21368 | 0.21368 | 0.0 | 0.78 Comm | 0.45679 | 0.45679 | 0.45679 | 0.0 | 1.66 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.022165 | 0.022165 | 0.022165 | 0.0 | 0.08 Other | | 1.265 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7691 ave 7691 max 7691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 74663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74663 -348.34223 -348.34223 15.065074 -79.472347 63.690248 60.977322 -348.34223 0 74700 -348.34226 -348.34226 0.90589546 2.1138741 1.2454843 -0.64167204 -348.34226 0 74800 -348.34226 -348.34226 -0.21760184 -0.42721742 -0.013281983 -0.21230612 -348.34226 0 74900 -348.34226 -348.34226 0.002075278 -0.001916002 0.0041976452 0.0039441907 -348.34226 0 74976 -348.34226 -348.34226 0.011593592 0.013835104 0.0070094881 0.013936184 -348.34226 0 Loop time of 10.3196 on 1 procs for 313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.342229368 -348.342258523 -348.342258523 Force two-norm initial, final = 0.146961 2.55991e-05 Force max component initial, final = 0.0972272 1.70494e-05 Final line search alpha, max atom move = 1 1.70494e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5152 | 9.5152 | 9.5152 | 0.0 | 92.21 Neigh | 0.22617 | 0.22617 | 0.22617 | 0.0 | 2.19 Comm | 0.18327 | 0.18327 | 0.18327 | 0.0 | 1.78 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.01 Other | | 0.3941 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 74976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74976 -348.33272 -348.33272 15.299816 -78.135143 62.185177 61.849413 -348.33272 0 75000 -348.33274 -348.33274 0.45491896 1.8562395 -1.4753376 0.98385497 -348.33274 0 75100 -348.33275 -348.33275 0.1683543 -0.79888271 -0.041497286 1.3454429 -348.33275 0 75200 -348.33275 -348.33275 -0.11285749 0.13983061 -0.18012145 -0.29828162 -348.33275 0 75300 -348.33275 -348.33275 0.0019203245 -0.00023800256 0.0065473156 -0.00054833957 -348.33275 0 75400 -348.33275 -348.33275 -4.6741738e-06 -0.00016390496 0.0001360241 1.385833e-05 -348.33275 0 75500 -348.33275 -348.33275 -9.3005207e-09 -9.6072597e-08 -7.217493e-08 1.4034596e-07 -348.33275 0 75600 -348.33275 -348.33275 4.3445045e-08 9.5117299e-09 -5.182561e-08 1.7264901e-07 -348.33275 0 75662 -348.33275 -348.33275 1.1069115e-09 -6.5505097e-10 -5.314475e-09 9.2902604e-09 -348.33275 0 Loop time of 22.3117 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.332716777 -348.332746165 -348.332746165 Force two-norm initial, final = 0.145509 1.99942e-11 Force max component initial, final = 0.0955927 1.13658e-11 Final line search alpha, max atom move = 1 1.13658e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.947 | 20.947 | 20.947 | 0.0 | 93.88 Neigh | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.49 Comm | 0.32439 | 0.32439 | 0.32439 | 0.0 | 1.45 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.10 Other | | 0.9083 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75662 -348.32312 -348.32312 15.958886 -76.634941 61.359218 63.152382 -348.32312 0 75700 -348.32315 -348.32315 -0.3895085 -2.9194761 -6.4385605 8.1895111 -348.32315 0 75800 -348.32315 -348.32315 -0.48695039 -0.53663487 -0.23084037 -0.69337591 -348.32315 0 75900 -348.32315 -348.32315 0.0019529928 0.039981304 0.0073892534 -0.041511579 -348.32315 0 76000 -348.32315 -348.32315 0.0004251279 -0.0036034772 -0.0051615181 0.010040379 -348.32315 0 76030 -348.32315 -348.32315 -0.00015411439 -0.00071095124 0.00020229275 4.631532e-05 -348.32315 0 Loop time of 12.0913 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.323119729 -348.323149586 -348.323149586 Force two-norm initial, final = 0.144666 6.18342e-06 Force max component initial, final = 0.0937587 1.39506e-06 Final line search alpha, max atom move = 1 1.39506e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 92.94 Neigh | 0.16018 | 0.16018 | 0.16018 | 0.0 | 1.32 Comm | 0.22887 | 0.22887 | 0.22887 | 0.0 | 1.89 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.01 Other | | 0.464 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52237 ave 52237 max 52237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52237 Ave neighs/atom = 450.319 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 : 76030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76030 -348.31348 -348.31348 16.051792 -75.080595 59.741117 63.494854 -348.31348 0 76100 -348.31351 -348.31351 0.45497731 0.46910113 -0.04194425 0.93777506 -348.31351 0 76200 -348.31351 -348.31351 -0.0030436363 -0.013400465 -0.00018763497 0.0044571912 -348.31351 0 76225 -348.31351 -348.31351 0.0060087289 0.0016235488 0.014216761 0.0021858769 -348.31351 0 Loop time of 6.49355 on 1 procs for 195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.313477688 -348.31350757 -348.31350757 Force two-norm initial, final = 0.142662 1.96893e-05 Force max component initial, final = 0.0918585 1.73933e-05 Final line search alpha, max atom move = 1 1.73933e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8879 | 5.8879 | 5.8879 | 0.0 | 90.67 Neigh | 0.1851 | 0.1851 | 0.1851 | 0.0 | 2.85 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 0.85 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.01 Other | | 0.365 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52253 ave 52253 max 52253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52253 Ave neighs/atom = 450.457 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 : 76225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76225 -348.30383 -348.30383 16.088063 -73.414515 58.087022 63.591681 -348.30383 0 76300 -348.30386 -348.30386 0.26274272 0.63047825 -1.2424016 1.4001515 -348.30386 0 76400 -348.30386 -348.30386 -0.023643926 -0.019383444 -0.0058272038 -0.04572113 -348.30386 0 76500 -348.30386 -348.30386 0.0032896998 0.0050644573 0.0016616978 0.0031429443 -348.30386 0 76600 -348.30386 -348.30386 0.0047322888 0.0046419867 0.0054943136 0.0040605663 -348.30386 0 76656 -348.30386 -348.30386 1.3382535e-08 8.3584352e-08 6.8563214e-08 -1.1199996e-07 -348.30386 0 Loop time of 14.1072 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 = -348.303828098 -348.30385779 -348.30385779 Force two-norm initial, final = 0.140393 5.23002e-10 Force max component initial, final = 0.0898215 1.37028e-10 Final line search alpha, max atom move = 1 1.37028e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 93.12 Neigh | 0.121 | 0.121 | 0.121 | 0.0 | 0.86 Comm | 0.25798 | 0.25798 | 0.25798 | 0.0 | 1.83 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.01 Other | | 0.5898 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7681 ave 7681 max 7681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 76656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76656 -348.29421 -348.29421 16.56157 -70.556994 56.47707 63.764633 -348.29421 0 76700 -348.29424 -348.29424 -1.7288403 -3.6489533 -1.2026855 -0.33488213 -348.29424 0 76800 -348.29424 -348.29424 -0.37698234 -0.86186139 0.74880773 -1.0178934 -348.29424 0 76900 -348.29424 -348.29424 0.16042295 0.036250639 0.081329213 0.363689 -348.29424 0 77000 -348.29424 -348.29424 0.017823142 0.0025017715 -0.0023237001 0.053291356 -348.29424 0 77100 -348.29424 -348.29424 -7.1034638e-05 4.1624579e-06 -0.0001207313 -9.6535069e-05 -348.29424 0 77164 -348.29424 -348.29424 8.9496015e-06 3.6872328e-06 1.0243082e-05 1.2918489e-05 -348.29424 0 Loop time of 16.6385 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.294208007 -348.2942374 -348.2942374 Force two-norm initial, final = 0.137295 5.22092e-08 Force max component initial, final = 0.0863267 1.58056e-08 Final line search alpha, max atom move = 1 1.58056e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 92.80 Neigh | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.71 Comm | 0.34606 | 0.34606 | 0.34606 | 0.0 | 2.08 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.01 Other | | 0.7316 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77164 -348.28465 -348.28465 15.952695 -69.801432 54.597114 63.062403 -348.28465 0 77200 -348.28468 -348.28468 -0.45299247 -0.12040539 -1.0512958 -0.18727628 -348.28468 0 77300 -348.28468 -348.28468 -0.35180888 -0.88528211 -0.24167187 0.071527334 -348.28468 0 77400 -348.28468 -348.28468 0.31937871 1.02893 0.45510843 -0.5259023 -348.28468 0 77500 -348.28468 -348.28468 -0.095570142 -0.088384439 -0.03264062 -0.16568537 -348.28468 0 77600 -348.28468 -348.28468 0.00024428219 -0.00089820178 -0.0016016219 0.0032326702 -348.28468 0 77700 -348.28468 -348.28468 -0.00050261996 0.00023729583 -0.00025057696 -0.0014945788 -348.28468 0 77800 -348.28468 -348.28468 0.0004166518 -0.00024121899 -0.00036316513 0.0018543395 -348.28468 0 77900 -348.28468 -348.28468 -8.8764801e-07 -1.5087547e-05 3.1600965e-06 9.2645062e-06 -348.28468 0 78000 -348.28468 -348.28468 1.1609679e-08 2.2480396e-08 1.5858058e-08 -3.5094177e-09 -348.28468 0 78006 -348.28468 -348.28468 3.9293995e-09 -2.2048526e-09 -3.2052961e-09 1.7198347e-08 -348.28468 0 Loop time of 27.3366 on 1 procs for 842 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.284653428 -348.284682177 -348.284682177 Force two-norm initial, final = 0.135046 2.86055e-11 Force max component initial, final = 0.0854037 2.10423e-11 Final line search alpha, max atom move = 1 2.10423e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.487 | 25.487 | 25.487 | 0.0 | 93.23 Neigh | 0.19315 | 0.19315 | 0.19315 | 0.0 | 0.71 Comm | 0.4565 | 0.4565 | 0.4565 | 0.0 | 1.67 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0018451 | 0.0018451 | 0.0018451 | 0.0 | 0.01 Other | | 1.198 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 78006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78006 -348.2752 -348.2752 16.830011 -66.448661 53.036585 63.902109 -348.2752 0 78100 -348.27522 -348.27522 1.1525041 -1.395637 2.8294651 2.0236842 -348.27522 0 78200 -348.27522 -348.27522 0.201498 0.51113016 0.033888164 0.059475678 -348.27522 0 78300 -348.27522 -348.27522 -0.12865325 -0.44430645 0.13258344 -0.074236729 -348.27522 0 78400 -348.27522 -348.27522 -0.021052489 0.047511991 -0.087586922 -0.023082538 -348.27522 0 78500 -348.27522 -348.27522 -0.00018139042 0.00057805378 0.00019472699 -0.001316952 -348.27522 0 78560 -348.27522 -348.27522 7.0075761e-08 8.2648831e-08 6.2898545e-08 6.4679907e-08 -348.27522 0 Loop time of 17.9957 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 = -348.275196576 -348.275224977 -348.275224977 Force two-norm initial, final = 0.132113 2.65527e-10 Force max component initial, final = 0.0813028 1.01131e-10 Final line search alpha, max atom move = 1 1.01131e-10 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.01 | 17.01 | 17.01 | 0.0 | 94.52 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.65 Comm | 0.20297 | 0.20297 | 0.20297 | 0.0 | 1.13 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.0216 | 0.0216 | 0.0216 | 0.0 | 0.12 Other | | 0.6431 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 78560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78560 -348.26587 -348.26587 15.591797 -65.809162 50.955588 61.628964 -348.26587 0 78600 -348.2659 -348.2659 -0.4415764 0.15520001 -0.27654052 -1.2033887 -348.2659 0 78700 -348.2659 -348.2659 -0.30527399 0.28424702 -1.0795409 -0.12052813 -348.2659 0 78800 -348.2659 -348.2659 -0.043295147 0.18304271 -0.19845558 -0.11447256 -348.2659 0 78900 -348.2659 -348.2659 0.022511453 -0.0076544866 0.11093501 -0.035746168 -348.2659 0 79000 -348.2659 -348.2659 -0.033432418 -0.038465526 -0.0056296086 -0.056202119 -348.2659 0 79100 -348.2659 -348.2659 -0.0017022709 -0.00012632953 -0.002905262 -0.0020752212 -348.2659 0 79200 -348.2659 -348.2659 -0.00015737267 -0.00011142122 -0.00028343971 -7.7257089e-05 -348.2659 0 79300 -348.2659 -348.2659 1.6781378e-05 1.5446509e-05 1.580019e-05 1.9097436e-05 -348.2659 0 79366 -348.2659 -348.2659 1.513863e-07 2.9657814e-08 -7.1512122e-08 4.9601321e-07 -348.2659 0 Loop time of 26.3186 on 1 procs for 806 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.26587272 -348.26589984 -348.26589984 Force two-norm initial, final = 0.128688 6.19058e-10 Force max component initial, final = 0.0805217 6.06896e-10 Final line search alpha, max atom move = 1 6.06896e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.744 | 24.744 | 24.744 | 0.0 | 94.02 Neigh | 0.12408 | 0.12408 | 0.12408 | 0.0 | 0.47 Comm | 0.34372 | 0.34372 | 0.34372 | 0.0 | 1.31 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.08 Modify | 0.01809 | 0.01809 | 0.01809 | 0.0 | 0.07 Other | | 1.068 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 79366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79366 -348.25671 -348.25671 15.3399 -63.678926 49.08408 60.614547 -348.25671 0 79400 -348.25673 -348.25673 -1.0230236 -1.1111641 -8.3725925 6.4146858 -348.25673 0 79500 -348.25673 -348.25673 -0.17133606 -0.053264745 -0.18836929 -0.27237414 -348.25673 0 79600 -348.25673 -348.25673 -0.11604518 -0.15669335 -0.082590866 -0.10885131 -348.25673 0 79700 -348.25673 -348.25673 0.0081074741 0.034661184 -0.17117869 0.16083993 -348.25673 0 79800 -348.25673 -348.25673 -7.7987475e-05 -0.0022050264 0.0037284993 -0.0017574353 -348.25673 0 79900 -348.25673 -348.25673 -0.0003949423 0.0010552322 -0.0032852035 0.0010451444 -348.25673 0 79986 -348.25673 -348.25673 -6.8156498e-06 -4.1178391e-05 1.503442e-05 5.6970214e-06 -348.25673 0 Loop time of 20.2078 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.256707979 -348.256734068 -348.256734068 Force two-norm initial, final = 0.125161 5.42483e-08 Force max component initial, final = 0.0779164 5.03881e-08 Final line search alpha, max atom move = 1 5.03881e-08 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.774 | 18.774 | 18.774 | 0.0 | 92.91 Neigh | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.60 Comm | 0.34432 | 0.34432 | 0.34432 | 0.0 | 1.70 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.10 Modify | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.11 Other | | 0.9254 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52245 ave 52245 max 52245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52245 Ave neighs/atom = 450.388 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 : 79986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79986 -348.24773 -348.24773 15.038272 -61.470074 47.179951 59.404939 -348.24773 0 80000 -348.24775 -348.24775 4.1443405 6.6190045 6.6669154 -0.85289836 -348.24775 0 80100 -348.24776 -348.24776 -1.1461443 0.96678349 -3.4714067 -0.93380968 -348.24776 0 80200 -348.24776 -348.24776 0.49779866 0.30295841 0.75720245 0.43323512 -348.24776 0 80300 -348.24776 -348.24776 0.049813597 0.014604069 0.076612429 0.058224293 -348.24776 0 80400 -348.24776 -348.24776 -0.057288101 -0.064534569 -0.06937309 -0.037956644 -348.24776 0 80500 -348.24776 -348.24776 -0.00087504884 -0.0013090455 -0.0035956265 0.0022795255 -348.24776 0 80600 -348.24776 -348.24776 8.7906858e-05 -7.5510816e-05 0.00016367519 0.0001755562 -348.24776 0 80625 -348.24776 -348.24776 -3.7170992e-05 -4.4155243e-05 -2.6257366e-05 -4.1100366e-05 -348.24776 0 Loop time of 20.8179 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.247731859 -348.247756792 -348.247756792 Force two-norm initial, final = 0.12141 9.03261e-08 Force max component initial, final = 0.0752149 5.40314e-08 Final line search alpha, max atom move = 1 5.40314e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.483 | 19.483 | 19.483 | 0.0 | 93.59 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.53 Comm | 0.3704 | 0.3704 | 0.3704 | 0.0 | 1.78 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.10 Other | | 0.8319 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52243 ave 52243 max 52243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52243 Ave neighs/atom = 450.371 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 : 80625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80625 -348.23897 -348.23897 14.689206 -59.187144 45.245574 58.009188 -348.23897 0 80700 -348.23899 -348.23899 1.1736045 -0.59752855 1.7156864 2.4026558 -348.23899 0 80800 -348.239 -348.239 -0.016951468 -0.013743907 0.20744203 -0.24455252 -348.239 0 80900 -348.239 -348.239 0.037142401 0.061025776 0.04288763 0.007513796 -348.239 0 81000 -348.239 -348.239 -0.00038962482 0.013657243 -0.015766693 0.00094057587 -348.239 0 81100 -348.239 -348.239 5.9024418e-08 2.1142171e-06 -2.1179074e-06 1.8076351e-07 -348.239 0 81200 -348.239 -348.239 -1.3567533e-08 -4.9359752e-08 1.4203604e-08 -5.5464499e-09 -348.239 0 81234 -348.239 -348.239 -8.1140633e-09 -1.5986431e-08 -1.472846e-08 6.3727007e-09 -348.239 0 Loop time of 19.819 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.238972027 -348.238995694 -348.238995694 Force two-norm initial, final = 0.117445 3.36302e-11 Force max component initial, final = 0.0724226 1.95624e-11 Final line search alpha, max atom move = 1 1.95624e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 93.67 Neigh | 0.047417 | 0.047417 | 0.047417 | 0.0 | 0.24 Comm | 0.37395 | 0.37395 | 0.37395 | 0.0 | 1.89 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.041994 | 0.041994 | 0.041994 | 0.0 | 0.21 Other | | 0.7916 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81234 -348.23046 -348.23046 14.804122 -55.745755 43.40181 56.756311 -348.23046 0 81300 -348.23048 -348.23048 4.1509063 8.1793883 -0.1782243 4.451555 -348.23048 0 81400 -348.23048 -348.23048 0.029077333 -0.10753197 0.16835964 0.026404331 -348.23048 0 81500 -348.23048 -348.23048 -0.012541464 -0.021879917 -0.17900189 0.16325742 -348.23048 0 81600 -348.23048 -348.23048 0.030251492 0.024292063 0.01145989 0.055002523 -348.23048 0 81700 -348.23048 -348.23048 0.010193409 0.0093355336 0.011096317 0.010148377 -348.23048 0 81800 -348.23048 -348.23048 0.00024821006 0.00029964093 0.00043176982 1.3219411e-05 -348.23048 0 81825 -348.23048 -348.23048 3.3232491e-05 8.0639747e-05 5.56612e-05 -3.6603474e-05 -348.23048 0 Loop time of 19.2356 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.230455817 -348.230478215 -348.230478215 Force two-norm initial, final = 0.112777 1.30564e-07 Force max component initial, final = 0.0694492 9.86789e-08 Final line search alpha, max atom move = 1 9.86789e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.748 | 17.748 | 17.748 | 0.0 | 92.26 Neigh | 0.076964 | 0.076964 | 0.076964 | 0.0 | 0.40 Comm | 0.34494 | 0.34494 | 0.34494 | 0.0 | 1.79 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.09 Other | | 1.048 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 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 : 81825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81825 -348.22221 -348.22221 13.849111 -54.434152 41.292521 54.688964 -348.22221 0 81900 -348.22223 -348.22223 0.47915138 0.54083611 0.41729977 0.47931827 -348.22223 0 82000 -348.22223 -348.22223 0.037643778 0.081205599 0.098030239 -0.066304505 -348.22223 0 82100 -348.22223 -348.22223 0.29580523 0.15956867 0.20579927 0.52204775 -348.22223 0 82200 -348.22223 -348.22223 0.0026079184 0.0014030953 -0.010888153 0.017308812 -348.22223 0 82300 -348.22223 -348.22223 0.0041684552 0.0041785609 0.0076842867 0.00064251806 -348.22223 0 82400 -348.22223 -348.22223 -0.0055617298 -0.0012084236 -0.0016894458 -0.01378732 -348.22223 0 82497 -348.22223 -348.22223 -0.0010383498 -0.0029261592 -0.00090610026 0.00071720992 -348.22223 0 Loop time of 21.8624 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.222208501 -348.222229379 -348.222229379 Force two-norm initial, final = 0.108918 4.87008e-06 Force max component initial, final = 0.0669205 3.58079e-06 Final line search alpha, max atom move = 1 3.58079e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.449 | 20.449 | 20.449 | 0.0 | 93.53 Neigh | 0.077143 | 0.077143 | 0.077143 | 0.0 | 0.35 Comm | 0.36003 | 0.36003 | 0.36003 | 0.0 | 1.65 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.9745 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52231 ave 52231 max 52231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52231 Ave neighs/atom = 450.267 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 : 82497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82497 -348.21425 -348.21425 13.370818 -51.958307 39.280234 52.790528 -348.21425 0 82500 -348.21426 -348.21426 9.663667 10.164304 8.9211357 9.9055607 -348.21426 0 82600 -348.21427 -348.21427 0.90132205 0.98271897 0.5016008 1.2196464 -348.21427 0 82700 -348.21427 -348.21427 -0.45558862 -0.62575026 0.041317822 -0.78233342 -348.21427 0 82800 -348.21427 -348.21427 -0.013983726 -0.017091801 0.0053526057 -0.030211983 -348.21427 0 82833 -348.21427 -348.21427 0.0014687191 -0.02804149 0.014570988 0.017876659 -348.21427 0 Loop time of 11.1434 on 1 procs for 336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.214251746 -348.214271138 -348.214271138 Force two-norm initial, final = 0.104373 5.23507e-05 Force max component initial, final = 0.0645984 3.43152e-05 Final line search alpha, max atom move = 1 3.43152e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.29 | 10.29 | 10.29 | 0.0 | 92.34 Neigh | 0.1525 | 0.1525 | 0.1525 | 0.0 | 1.37 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 1.16 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.01 Other | | 0.5711 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52227 ave 52227 max 52227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52227 Ave neighs/atom = 450.233 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 : 82833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82833 -348.20661 -348.20661 12.857918 -49.44768 37.262757 50.758677 -348.20661 0 82900 -348.20663 -348.20663 -3.9358903 -4.531183 -5.5501777 -1.7263103 -348.20663 0 83000 -348.20663 -348.20663 0.31375837 0.51007564 0.28821311 0.14298634 -348.20663 0 83100 -348.20663 -348.20663 -0.022557455 0.043881467 -0.064528608 -0.047025225 -348.20663 0 83200 -348.20663 -348.20663 -0.001793311 0.0092091875 -0.0081063171 -0.0064828035 -348.20663 0 83300 -348.20663 -348.20663 -0.010058052 -0.0048446042 -0.0068433765 -0.018486175 -348.20663 0 83376 -348.20663 -348.20663 -0.005639102 -0.011771181 -0.010066771 0.0049206457 -348.20663 0 Loop time of 17.7678 on 1 procs for 543 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.206607647 -348.206626346 -348.206626346 Force two-norm initial, final = 0.0996922 2.005e-05 Force max component initial, final = 0.0621129 1.4405e-05 Final line search alpha, max atom move = 1 1.4405e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.697 | 16.697 | 16.697 | 0.0 | 93.97 Neigh | 0.050036 | 0.050036 | 0.050036 | 0.0 | 0.28 Comm | 0.28756 | 0.28756 | 0.28756 | 0.0 | 1.62 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.7317 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52219 ave 52219 max 52219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52219 Ave neighs/atom = 450.164 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 : 83376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83376 -348.1993 -348.1993 12.297902 -46.843368 35.185621 48.551452 -348.1993 0 83400 -348.19931 -348.19931 -5.8808109 -1.6796656 -8.7285823 -7.2341847 -348.19931 0 83500 -348.19931 -348.19931 -0.12795461 -0.26485821 -0.15449383 0.035488214 -348.19931 0 83600 -348.19931 -348.19931 -0.023885121 0.02276592 -0.11714841 0.022727127 -348.19931 0 83700 -348.19931 -348.19931 0.088557473 -0.11795534 0.078589386 0.30503837 -348.19931 0 83712 -348.19931 -348.19931 0.004805059 -0.02072037 0.0056123835 0.029523163 -348.19931 0 Loop time of 10.9876 on 1 procs for 336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.199298472 -348.199314865 -348.199314865 Force two-norm initial, final = 0.0947661 5.07465e-05 Force max component initial, final = 0.059412 3.61268e-05 Final line search alpha, max atom move = 1 3.61268e-05 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.116 | 10.116 | 10.116 | 0.0 | 92.07 Neigh | 0.050719 | 0.050719 | 0.050719 | 0.0 | 0.46 Comm | 0.26133 | 0.26133 | 0.26133 | 0.0 | 2.38 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Other | | 0.5584 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52219 ave 52219 max 52219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52219 Ave neighs/atom = 450.164 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 : 83712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83712 -348.19234 -348.19234 11.723366 -44.214665 33.130646 46.254116 -348.19234 0 83800 -348.19236 -348.19236 0.019557436 -0.0069787238 -0.0001980645 0.065849097 -348.19236 0 83900 -348.19236 -348.19236 -0.1318168 -0.22861319 -0.23103007 0.064192863 -348.19236 0 84000 -348.19236 -348.19236 -0.0095910385 0.033977038 -0.0084680025 -0.054282151 -348.19236 0 84046 -348.19236 -348.19236 -0.0007660351 0.037335986 -0.034467602 -0.0051664888 -348.19236 0 Loop time of 10.9762 on 1 procs for 334 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.192341114 -348.19235588 -348.19235588 Force two-norm initial, final = 0.0897604 7.0101e-05 Force max component initial, final = 0.0566014 4.56901e-05 Final line search alpha, max atom move = 1 4.56901e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.272 | 10.272 | 10.272 | 0.0 | 93.58 Neigh | 0.11201 | 0.11201 | 0.11201 | 0.0 | 1.02 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 1.19 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.01 Other | | 0.4603 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 84046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84046 -348.18576 -348.18576 11.093018 -41.487488 30.998345 43.768196 -348.18576 0 84100 -348.18577 -348.18577 -2.7931718 -0.42688346 -5.7040737 -2.2485581 -348.18577 0 84200 -348.18577 -348.18577 0.15244309 -0.28093609 0.027395794 0.71086957 -348.18577 0 84300 -348.18577 -348.18577 0.037143535 0.12623229 0.10442063 -0.11922232 -348.18577 0 84400 -348.18577 -348.18577 8.6937503e-05 -0.0007148498 0.00080883311 0.0001668292 -348.18577 0 84500 -348.18577 -348.18577 0.0012402924 0.00099332244 0.0010306694 0.0016968852 -348.18577 0 84548 -348.18577 -348.18577 -0.00012246448 -0.00020295862 0.00082708385 -0.00099151868 -348.18577 0 Loop time of 16.4161 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.185756546 -348.185769793 -348.185769793 Force two-norm initial, final = 0.0844867 1.61653e-06 Force max component initial, final = 0.05356 1.21333e-06 Final line search alpha, max atom move = 1 1.21333e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.369 | 15.369 | 15.369 | 0.0 | 93.62 Neigh | 0.097955 | 0.097955 | 0.097955 | 0.0 | 0.60 Comm | 0.20235 | 0.20235 | 0.20235 | 0.0 | 1.23 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.7455 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 84548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84548 -348.17956 -348.17956 10.448369 -38.8002 28.932103 41.213203 -348.17956 0 84600 -348.17957 -348.17957 -2.8294827 -3.64521 -1.6816425 -3.1615956 -348.17957 0 84700 -348.17957 -348.17957 -0.24111274 -0.36230043 -0.36613638 0.0050985752 -348.17957 0 84800 -348.17957 -348.17957 0.25253062 0.17664163 0.19835924 0.38259098 -348.17957 0 84900 -348.17957 -348.17957 0.099860185 0.19297872 0.20360942 -0.097007582 -348.17957 0 85000 -348.17957 -348.17957 0.062305209 0.050245855 0.16381442 -0.02714465 -348.17957 0 85083 -348.17957 -348.17957 0.00034040361 0.0047105907 -0.0025313737 -0.0011580062 -348.17957 0 Loop time of 17.5655 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 = -348.179559058 -348.179570781 -348.179570781 Force two-norm initial, final = 0.0792243 1.09462e-05 Force max component initial, final = 0.050434 5.76471e-06 Final line search alpha, max atom move = 1 5.76471e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 93.42 Neigh | 0.11293 | 0.11293 | 0.11293 | 0.0 | 0.64 Comm | 0.20579 | 0.20579 | 0.20579 | 0.0 | 1.17 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.001199 | 0.001199 | 0.001199 | 0.0 | 0.01 Other | | 0.8349 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 85083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85083 -348.17376 -348.17376 9.7765708 -36.0324 26.814072 38.54804 -348.17376 0 85100 -348.17377 -348.17377 -1.9440423 -3.2018253 -0.28205855 -2.348243 -348.17377 0 85200 -348.17377 -348.17377 -0.81061415 -1.2100287 -0.70394917 -0.51786453 -348.17377 0 85300 -348.17377 -348.17377 -0.26718575 -0.15283597 -0.4787494 -0.16997188 -348.17377 0 85400 -348.17377 -348.17377 0.0062134717 0.0012407047 -0.011939021 0.029338732 -348.17377 0 85500 -348.17377 -348.17377 0.0028300443 0.0042828129 0.0010126353 0.0031946848 -348.17377 0 85600 -348.17377 -348.17377 -4.462887e-08 -1.0660182e-06 -6.2307528e-07 1.5552069e-06 -348.17377 0 85700 -348.17377 -348.17377 4.1874077e-08 1.350195e-08 5.5603188e-08 5.6517095e-08 -348.17377 0 85713 -348.17377 -348.17377 -1.1990627e-09 2.3155589e-09 -9.8283001e-09 3.9155531e-09 -348.17377 0 Loop time of 20.5454 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.173763965 -348.173774228 -348.173774228 Force two-norm initial, final = 0.0737799 1.58698e-11 Force max component initial, final = 0.047173 1.20273e-11 Final line search alpha, max atom move = 1 1.20273e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.234 | 19.234 | 19.234 | 0.0 | 93.62 Neigh | 0.030583 | 0.030583 | 0.030583 | 0.0 | 0.15 Comm | 0.4047 | 0.4047 | 0.4047 | 0.0 | 1.97 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.10 Modify | 0.0013707 | 0.0013707 | 0.0013707 | 0.0 | 0.01 Other | | 0.8541 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52203 ave 52203 max 52203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52203 Ave neighs/atom = 450.026 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 : 85713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85713 -348.16839 -348.16839 9.0791286 -33.239371 24.690048 35.786709 -348.16839 0 85800 -348.16839 -348.16839 -0.65783629 -1.6550236 0.062581317 -0.38106664 -348.16839 0 85900 -348.16839 -348.16839 0.0003328954 -0.094856444 -0.086200501 0.18205563 -348.16839 0 86000 -348.16839 -348.16839 -0.045741324 -0.033541913 -0.071303702 -0.032378357 -348.16839 0 86100 -348.16839 -348.16839 -0.032514621 -0.019206629 -0.055139922 -0.023197313 -348.16839 0 86200 -348.16839 -348.16839 9.4424414e-07 -0.0003141665 0.00011073637 0.00020626286 -348.16839 0 86300 -348.16839 -348.16839 1.5735032e-06 1.9519126e-06 1.7369182e-06 1.0316789e-06 -348.16839 0 86342 -348.16839 -348.16839 3.1029372e-08 4.7176062e-08 1.4431773e-08 3.1480281e-08 -348.16839 0 Loop time of 20.6495 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.168385407 -348.168394258 -348.168394258 Force two-norm initial, final = 0.0682338 1.09253e-10 Force max component initial, final = 0.0437943 5.77339e-11 Final line search alpha, max atom move = 1 5.77339e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.273 | 19.273 | 19.273 | 0.0 | 93.34 Neigh | 0.11516 | 0.11516 | 0.11516 | 0.0 | 0.56 Comm | 0.30716 | 0.30716 | 0.30716 | 0.0 | 1.49 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.01 Other | | 0.952 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52195 ave 52195 max 52195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52195 Ave neighs/atom = 449.957 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 : 86342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86342 -348.16344 -348.16344 8.3593406 -30.410125 22.552976 32.935171 -348.16344 0 86400 -348.16344 -348.16344 -0.94526806 0.99616547 -3.2892711 -0.54269856 -348.16344 0 86500 -348.16344 -348.16344 0.14636132 0.48834426 0.013813696 -0.063073996 -348.16344 0 86600 -348.16344 -348.16344 -0.065666669 -0.042392509 0.068230279 -0.22283778 -348.16344 0 86700 -348.16344 -348.16344 0.0002481006 -0.048933453 0.13179869 -0.082120939 -348.16344 0 86800 -348.16344 -348.16344 -0.0046028855 -0.012887662 0.006754132 -0.0076751264 -348.16344 0 86843 -348.16344 -348.16344 -0.002966711 -0.0039677759 -0.0025573649 -0.0023749921 -348.16344 0 Loop time of 16.3668 on 1 procs for 501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.163436248 -348.163443763 -348.163443763 Force two-norm initial, final = 0.0625783 6.48729e-06 Force max component initial, final = 0.0403051 4.85578e-06 Final line search alpha, max atom move = 1 4.85578e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 94.24 Neigh | 0.071163 | 0.071163 | 0.071163 | 0.0 | 0.43 Comm | 0.25941 | 0.25941 | 0.25941 | 0.0 | 1.58 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.6108 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86843 -348.15893 -348.15893 7.6160068 -27.556493 20.404047 30.000467 -348.15893 0 86900 -348.15893 -348.15893 -1.1834443 -2.3991158 -1.0630484 -0.088168679 -348.15893 0 87000 -348.15893 -348.15893 0.22200767 0.092749113 -0.4636138 1.0368877 -348.15893 0 87100 -348.15893 -348.15893 -0.19222812 -0.35461823 -0.16434085 -0.057725269 -348.15893 0 87200 -348.15893 -348.15893 0.042622517 -0.078253975 0.035276295 0.17084523 -348.15893 0 87300 -348.15893 -348.15893 -0.00056399211 -0.001133826 -0.0071297624 0.0065716121 -348.15893 0 87400 -348.15893 -348.15893 -0.001708658 -0.0037105028 -0.00095238113 -0.00046309 -348.15893 0 87500 -348.15893 -348.15893 -3.6220469e-05 0.00034215441 -0.0011929869 0.00074217108 -348.15893 0 87552 -348.15893 -348.15893 1.0944057e-05 9.5586498e-05 8.6170228e-05 -0.00014892456 -348.15893 0 Loop time of 23.1787 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.158928159 -348.15893442 -348.15893442 Force two-norm initial, final = 0.0568289 3.52137e-07 Force max component initial, final = 0.036714 1.8225e-07 Final line search alpha, max atom move = 1 1.8225e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.65 | 21.65 | 21.65 | 0.0 | 93.40 Neigh | 0.067032 | 0.067032 | 0.067032 | 0.0 | 0.29 Comm | 0.32145 | 0.32145 | 0.32145 | 0.0 | 1.39 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.017828 | 0.017828 | 0.017828 | 0.0 | 0.08 Other | | 1.122 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52168 ave 52168 max 52168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52168 Ave neighs/atom = 449.724 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87552 -348.15487 -348.15487 6.8546402 -24.544561 18.520463 26.588019 -348.15487 0 87600 -348.15488 -348.15488 -0.0055483565 -0.12992254 -0.27828972 0.39156718 -348.15488 0 87700 -348.15488 -348.15488 -0.035468013 0.0388701 -0.036605004 -0.10866913 -348.15488 0 87800 -348.15488 -348.15488 -0.018419196 -0.10312914 -0.015178597 0.063050155 -348.15488 0 87900 -348.15488 -348.15488 -0.018815894 0.013314506 -0.023066991 -0.046695199 -348.15488 0 87990 -348.15488 -348.15488 -0.0007262353 -0.00099105452 -0.00076607726 -0.00042157412 -348.15488 0 Loop time of 14.3341 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.154873147 -348.154878248 -348.154878248 Force two-norm initial, final = 0.0507311 2.31813e-06 Force max component initial, final = 0.0325382 1.21287e-06 Final line search alpha, max atom move = 1 1.21287e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.47 | 13.47 | 13.47 | 0.0 | 93.97 Neigh | 0.046893 | 0.046893 | 0.046893 | 0.0 | 0.33 Comm | 0.19268 | 0.19268 | 0.19268 | 0.0 | 1.34 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.00 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.01 Other | | 0.6231 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52160 ave 52160 max 52160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52160 Ave neighs/atom = 449.655 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 : 87990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87990 -348.15128 -348.15128 5.808842 -22.402711 16.084729 23.744508 -348.15128 0 88000 -348.15129 -348.15129 -2.3685389 -3.3953422 0.49241057 -4.2026852 -348.15129 0 88100 -348.15129 -348.15129 0.32016774 0.22796197 0.4126716 0.31986964 -348.15129 0 88200 -348.15129 -348.15129 -0.016531356 0.021743975 0.12657459 -0.19791263 -348.15129 0 88300 -348.15129 -348.15129 0.015890257 0.039734248 0.040132532 -0.032196009 -348.15129 0 88400 -348.15129 -348.15129 -0.0024444945 -0.0068632498 -0.015374186 0.014903952 -348.15129 0 88496 -348.15129 -348.15129 -0.0019179406 -0.0070798645 -0.0014453618 0.0027714046 -348.15129 0 Loop time of 16.5933 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.151282701 -348.151286735 -348.151286735 Force two-norm initial, final = 0.0454054 9.70073e-06 Force max component initial, final = 0.0290585 8.6645e-06 Final line search alpha, max atom move = 1 8.6645e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.499 | 15.499 | 15.499 | 0.0 | 93.40 Neigh | 0.050559 | 0.050559 | 0.050559 | 0.0 | 0.30 Comm | 0.2639 | 0.2639 | 0.2639 | 0.0 | 1.59 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.01 Other | | 0.7787 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 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 : 88496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88496 -348.14816 -348.14816 5.2719526 -18.883262 13.916701 20.782419 -348.14816 0 88500 -348.14816 -348.14816 -7.6402766 -20.170413 -3.88133 1.1309136 -348.14816 0 88600 -348.14817 -348.14817 -0.06620204 0.060961706 -0.29099435 0.031426529 -348.14817 0 88700 -348.14817 -348.14817 -0.0089076662 0.030251219 -0.0020425134 -0.054931705 -348.14817 0 88800 -348.14817 -348.14817 0.0052573959 0.0088108441 0.0070777293 -0.00011638583 -348.14817 0 88900 -348.14817 -348.14817 4.0819641e-06 0.00011872927 0.00011502973 -0.0002215131 -348.14817 0 89000 -348.14817 -348.14817 1.5621097e-09 1.2236522e-08 -7.200769e-09 -3.4942423e-10 -348.14817 0 89035 -348.14817 -348.14817 -2.3258413e-07 -1.9965851e-07 -3.0848624e-07 -1.8960764e-07 -348.14817 0 Loop time of 17.9928 on 1 procs for 539 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 = -348.148161935 -348.148165039 -348.148165039 Force two-norm initial, final = 0.0391303 5.09131e-10 Force max component initial, final = 0.0254337 3.77527e-10 Final line search alpha, max atom move = 1 3.77527e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 94.08 Neigh | 0.047345 | 0.047345 | 0.047345 | 0.0 | 0.26 Comm | 0.22596 | 0.22596 | 0.22596 | 0.0 | 1.26 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.7903 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52175 ave 52175 max 52175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52175 Ave neighs/atom = 449.784 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89035 -348.14552 -348.14552 4.9835211 -15.684081 11.745709 18.888936 -348.14552 0 89100 -348.14552 -348.14552 -0.11865107 -0.024728017 -0.55553522 0.22431003 -348.14552 0 89200 -348.14552 -348.14552 0.041222771 0.036924893 0.13649836 -0.049754943 -348.14552 0 89300 -348.14552 -348.14552 0.13477654 0.27613959 0.17190738 -0.043717365 -348.14552 0 89400 -348.14552 -348.14552 6.688258e-06 -0.00016820656 5.9366666e-06 0.00018233467 -348.14552 0 89500 -348.14552 -348.14552 -1.9186092e-05 -1.184052e-05 -2.8318488e-05 -1.7399269e-05 -348.14552 0 89600 -348.14552 -348.14552 -8.1525339e-08 -1.0133906e-07 4.593655e-08 -1.8917351e-07 -348.14552 0 89700 -348.14552 -348.14552 9.7101315e-09 1.9516236e-08 2.9418663e-08 -1.9804504e-08 -348.14552 0 89722 -348.14552 -348.14552 -1.5295513e-08 -2.4496492e-09 4.4018269e-10 -4.3877073e-08 -348.14552 0 Loop time of 23.5655 on 1 procs for 687 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 = -348.145517545 -348.14551989 -348.14551989 Force two-norm initial, final = 0.0339682 5.45165e-11 Force max component initial, final = 0.0231165 5.36972e-11 Final line search alpha, max atom move = 1 5.36972e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.264 | 22.264 | 22.264 | 0.0 | 94.48 Neigh | 0.043239 | 0.043239 | 0.043239 | 0.0 | 0.18 Comm | 0.33508 | 0.33508 | 0.33508 | 0.0 | 1.42 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.09 Other | | 0.9006 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89722 -348.14336 -348.14336 3.9095169 -12.855133 9.569044 15.01464 -348.14336 0 89800 -348.14336 -348.14336 0.39972396 1.0295612 0.72539538 -0.55578464 -348.14336 0 89900 -348.14336 -348.14336 0.02334997 -0.054505497 0.03381289 0.090742517 -348.14336 0 90000 -348.14336 -348.14336 -0.0053564796 -0.013064034 -0.016283518 0.013278114 -348.14336 0 90100 -348.14336 -348.14336 -0.0084205719 -0.0088145236 -0.0082245801 -0.008222612 -348.14336 0 90184 -348.14336 -348.14336 4.060682e-07 4.9552184e-06 -4.4672552e-06 7.3024139e-07 -348.14336 0 Loop time of 15.9396 on 1 procs for 462 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 = -348.143356594 -348.143358208 -348.143358208 Force two-norm initial, final = 0.0274511 2.39316e-08 Force max component initial, final = 0.0183752 6.06437e-09 Final line search alpha, max atom move = 1 6.06437e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 92.86 Neigh | 0.070179 | 0.070179 | 0.070179 | 0.0 | 0.44 Comm | 0.27528 | 0.27528 | 0.27528 | 0.0 | 1.73 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.041756 | 0.041756 | 0.041756 | 0.0 | 0.26 Other | | 0.7514 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90184 -348.14168 -348.14168 2.8318857 -10.015882 7.3894573 11.122082 -348.14168 0 90200 -348.14168 -348.14168 0.023814236 0.29108889 -0.39276616 0.17311998 -348.14168 0 90300 -348.14168 -348.14168 0.20327366 0.78515229 -0.2509009 0.075569577 -348.14168 0 90400 -348.14168 -348.14168 0.052131776 0.010230485 0.088704265 0.057460578 -348.14168 0 90500 -348.14168 -348.14168 0.06250976 0.016147979 0.1026092 0.068772101 -348.14168 0 90505 -348.14168 -348.14168 -0.064088485 -0.069637719 -0.019831036 -0.1027967 -348.14168 0 Loop time of 11.0009 on 1 procs for 321 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 = -348.141682414 -348.141683453 -348.141683453 Force two-norm initial, final = 0.0209199 0.000155137 Force max component initial, final = 0.0136115 0.000125805 Final line search alpha, max atom move = 1 0.000125805 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 94.18 Neigh | 0.043986 | 0.043986 | 0.043986 | 0.0 | 0.40 Comm | 0.18408 | 0.18408 | 0.18408 | 0.0 | 1.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.01 Other | | 0.4109 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 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 : 90505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90505 -348.1405 -348.1405 1.9349864 -7.7353287 5.1579482 8.3823397 -348.1405 0 90600 -348.1405 -348.1405 0.040832727 0.024137645 -0.0073242236 0.10568476 -348.1405 0 90700 -348.1405 -348.1405 -0.070673131 -0.10155766 -0.11675093 0.0062891999 -348.1405 0 90800 -348.1405 -348.1405 0.011055853 0.039363169 0.0006719525 -0.006867564 -348.1405 0 90900 -348.1405 -348.1405 0.012366858 0.0012203163 0.011641017 0.024239242 -348.1405 0 90945 -348.1405 -348.1405 -0.0070783105 -0.0083859224 -0.0069083478 -0.0059406612 -348.1405 0 Loop time of 15.1426 on 1 procs for 440 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 = -348.140500155 -348.14050079 -348.14050079 Force two-norm initial, final = 0.0157145 2.27854e-05 Force max component initial, final = 0.0102585 1.0263e-05 Final line search alpha, max atom move = 1 1.0263e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 94.44 Neigh | 0.019541 | 0.019541 | 0.019541 | 0.0 | 0.13 Comm | 0.28118 | 0.28118 | 0.28118 | 0.0 | 1.86 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.021391 | 0.021391 | 0.021391 | 0.0 | 0.14 Other | | 0.5201 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 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 : 90945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90945 -348.13982 -348.13982 1.6547288 -2.7016138 3.0464773 4.6193229 -348.13982 0 91000 -348.13982 -348.13982 -0.16788485 -0.1681836 -0.28518038 -0.050290574 -348.13982 0 91100 -348.13982 -348.13982 -0.37457222 -0.40369757 -0.37817233 -0.34184677 -348.13982 0 91200 -348.13982 -348.13982 -0.030456813 -0.035146135 -0.029154899 -0.027069406 -348.13982 0 91300 -348.13982 -348.13982 4.3103783e-05 4.0726102e-05 4.1562568e-05 4.702268e-05 -348.13982 0 91359 -348.13982 -348.13982 -2.5770251e-05 -2.3432067e-05 -2.4281628e-05 -2.9597057e-05 -348.13982 0 Loop time of 14.1943 on 1 procs for 414 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 = -348.139816046 -348.139816388 -348.139816388 Force two-norm initial, final = 0.00798256 5.59363e-08 Force max component initial, final = 0.00565327 3.62218e-08 Final line search alpha, max atom move = 1 3.62218e-08 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.381 | 13.381 | 13.381 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23195 | 0.23195 | 0.23195 | 0.0 | 1.63 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.5797 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91359 -348.13963 -348.13963 0.051063297 -1.7627897 0.83957264 1.076407 -348.13963 0 91400 -348.13963 -348.13963 0.11124935 0.033410303 0.18642512 0.11391262 -348.13963 0 91500 -348.13963 -348.13963 0.1158341 0.11482066 0.4424444 -0.20976275 -348.13963 0 91600 -348.13963 -348.13963 -0.024951296 -0.05379173 0.04408311 -0.065145269 -348.13963 0 91700 -348.13963 -348.13963 0.0070081533 0.01383899 -0.0020644662 0.0092499358 -348.13963 0 91730 -348.13963 -348.13963 -0.00055296525 -0.00078166623 -0.00046910679 -0.00040812272 -348.13963 0 Loop time of 12.7397 on 1 procs for 371 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 = -348.1396284 -348.139628613 -348.139628613 Force two-norm initial, final = 0.00344129 1.68777e-06 Force max component initial, final = 0.00215736 9.5663e-07 Final line search alpha, max atom move = 1 9.5663e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.005 | 12.005 | 12.005 | 0.0 | 94.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19171 | 0.19171 | 0.19171 | 0.0 | 1.50 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.5415 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91730 -348.13994 -348.13994 -0.27734945 2.4178641 -1.3441883 -1.9057242 -348.13994 0 91800 -348.13994 -348.13994 -0.20678887 -0.18068166 -0.6036564 0.16397143 -348.13994 0 91900 -348.13994 -348.13994 0.16016651 0.21531008 0.1418295 0.12335994 -348.13994 0 92000 -348.13994 -348.13994 -0.023016112 0.073334269 0.00080173465 -0.14318434 -348.13994 0 92100 -348.13994 -348.13994 -0.057600222 -0.074562033 -0.059945831 -0.038292802 -348.13994 0 92200 -348.13994 -348.13994 0.00071592057 -0.00010697424 0.0010545232 0.0012002128 -348.13994 0 92300 -348.13994 -348.13994 -7.9136789e-05 0.00062609451 -0.00028795813 -0.00057554675 -348.13994 0 92394 -348.13994 -348.13994 -0.00027494549 -0.00034314553 -0.00025144798 -0.00023024298 -348.13994 0 Loop time of 22.739 on 1 procs for 664 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 = -348.139937346 -348.139937576 -348.139937576 Force two-norm initial, final = 0.0046481 7.96272e-07 Force max component initial, final = 0.00295906 4.19952e-07 Final line search alpha, max atom move = 1 4.19952e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.217 | 21.217 | 21.217 | 0.0 | 93.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34744 | 0.34744 | 0.34744 | 0.0 | 1.53 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.001482 | 0.001482 | 0.001482 | 0.0 | 0.01 Other | | 1.173 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52169 ave 52169 max 52169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52169 Ave neighs/atom = 449.733 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92394 -348.14074 -348.14074 -1.8890761 3.9548647 -3.5267122 -6.0953807 -348.14074 0 92400 -348.14074 -348.14074 0.17277429 -0.3814846 0.91075406 -0.010946606 -348.14074 0 92500 -348.14074 -348.14074 -0.0318106 -0.49264264 0.20992168 0.18728915 -348.14074 0 92600 -348.14074 -348.14074 0.059560663 0.14045199 -0.10540958 0.14363958 -348.14074 0 92700 -348.14074 -348.14074 -0.22370662 -0.2254464 -0.21104308 -0.23463039 -348.14074 0 92800 -348.14074 -348.14074 0.0034689046 0.0017038334 0.0023710738 0.0063318064 -348.14074 0 92900 -348.14074 -348.14074 -7.6620713e-05 -0.00055955361 3.0560862e-05 0.00029913061 -348.14074 0 93000 -348.14074 -348.14074 -4.0688669e-05 -1.758477e-05 -3.607865e-05 -6.8402587e-05 -348.14074 0 93100 -348.14074 -348.14074 2.7459399e-06 2.7767863e-06 2.7587487e-06 2.7022847e-06 -348.14074 0 93200 -348.14074 -348.14074 3.1970894e-09 1.5289402e-09 1.856117e-09 6.2062109e-09 -348.14074 0 93204 -348.14074 -348.14074 -3.2640092e-09 -3.4406612e-09 -3.2598162e-09 -3.0915503e-09 -348.14074 0 Loop time of 27.7643 on 1 procs for 810 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 = -348.140743134 -348.140743531 -348.140743531 Force two-norm initial, final = 0.0102767 1.00481e-11 Force max component initial, final = 0.00745973 4.21078e-12 Final line search alpha, max atom move = 1 4.21078e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 94.16 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.09 Comm | 0.3327 | 0.3327 | 0.3327 | 0.0 | 1.20 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.08 Other | | 1.243 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52161 ave 52161 max 52161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52161 Ave neighs/atom = 449.664 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 : 93204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93204 -348.14205 -348.14205 -2.2257242 7.6968365 -5.7076907 -8.6663183 -348.14205 0 93300 -348.14205 -348.14205 -0.11191684 -0.14478245 0.26164929 -0.45261737 -348.14205 0 93400 -348.14205 -348.14205 0.075012815 -0.15694504 0.13225746 0.24972602 -348.14205 0 93500 -348.14205 -348.14205 0.029950191 0.026499423 0.0090687366 0.054282413 -348.14205 0 93600 -348.14205 -348.14205 -0.058578102 -0.083161461 -0.014262467 -0.078310378 -348.14205 0 93700 -348.14205 -348.14205 -0.00016830814 -0.00033730932 -2.6513271e-06 -0.00016496378 -348.14205 0 93773 -348.14205 -348.14205 -7.3420705e-06 -1.961984e-05 -1.0109082e-06 -1.3954634e-06 -348.14205 0 Loop time of 19.5859 on 1 procs for 569 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 = -348.142046969 -348.142047675 -348.142047675 Force two-norm initial, final = 0.0162427 2.44748e-08 Force max component initial, final = 0.0106061 2.40112e-08 Final line search alpha, max atom move = 1 2.40112e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 94.27 Neigh | 0.019749 | 0.019749 | 0.019749 | 0.0 | 0.10 Comm | 0.23034 | 0.23034 | 0.23034 | 0.0 | 1.18 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.00 Modify | 0.0013363 | 0.0013363 | 0.0013363 | 0.0 | 0.01 Other | | 0.871 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 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 : 93773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93773 -348.14384 -348.14384 -3.0503568 10.66403 -7.8853088 -11.929792 -348.14384 0 93800 -348.14384 -348.14384 -0.2201684 0.21209125 -0.54413315 -0.32846331 -348.14384 0 93900 -348.14384 -348.14384 0.066707663 0.60995956 -0.080802315 -0.32903426 -348.14384 0 94000 -348.14384 -348.14384 0.051035869 -0.007663243 0.11381726 0.046953593 -348.14384 0 94100 -348.14384 -348.14384 0.053364279 -0.088989099 0.084957486 0.16412445 -348.14384 0 94200 -348.14384 -348.14384 -0.00023203925 -0.00096510913 0.0012679274 -0.00099893598 -348.14384 0 94300 -348.14384 -348.14384 -5.3388238e-07 -2.2601131e-05 2.3984683e-05 -2.9851986e-06 -348.14384 0 94351 -348.14384 -348.14384 -1.2128912e-07 5.6720868e-08 -5.2734678e-08 -3.6785356e-07 -348.14384 0 Loop time of 19.7685 on 1 procs for 578 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 = -348.143840469 -348.143841623 -348.143841623 Force two-norm initial, final = 0.0223397 5.82269e-10 Force max component initial, final = 0.0146 4.5019e-10 Final line search alpha, max atom move = 1 4.5019e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.55 | 18.55 | 18.55 | 0.0 | 93.84 Neigh | 0.006753 | 0.006753 | 0.006753 | 0.0 | 0.03 Comm | 0.37852 | 0.37852 | 0.37852 | 0.0 | 1.91 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.00 Modify | 0.042061 | 0.042061 | 0.042061 | 0.0 | 0.21 Other | | 0.7908 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94351 -348.14612 -348.14612 -3.8677364 13.620977 -10.059333 -15.164853 -348.14612 0 94400 -348.14612 -348.14612 0.61364576 0.63337327 0.59880546 0.60875856 -348.14612 0 94500 -348.14612 -348.14612 -0.00029427374 0.027579926 0.18875396 -0.21721671 -348.14612 0 94600 -348.14612 -348.14612 0.021326233 0.033222121 0.025844782 0.0049117954 -348.14612 0 94698 -348.14612 -348.14612 -0.0047026019 -0.0073417112 -0.010734632 0.0039685381 -348.14612 0 Loop time of 11.995 on 1 procs for 347 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 = -348.14611971 -348.14612145 -348.14612145 Force two-norm initial, final = 0.0284183 1.70307e-05 Force max component initial, final = 0.0185591 1.31373e-05 Final line search alpha, max atom move = 1 1.31373e-05 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.369 | 11.369 | 11.369 | 0.0 | 94.78 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 0.23 Comm | 0.17344 | 0.17344 | 0.17344 | 0.0 | 1.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.4242 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52177 ave 52177 max 52177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52177 Ave neighs/atom = 449.802 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94698 -348.14888 -348.14888 -4.6806212 16.55759 -12.239628 -18.359826 -348.14888 0 94700 -348.14888 -348.14888 -2.7702795 -4.4145621 -2.7459124 -1.1503641 -348.14888 0 94800 -348.14888 -348.14888 0.099962029 -0.0081703302 0.087136036 0.22092038 -348.14888 0 94900 -348.14888 -348.14888 0.016633282 0.014581897 0.019876241 0.015441708 -348.14888 0 95000 -348.14888 -348.14888 0.002964284 0.0014201657 0.0025204578 0.0049522283 -348.14888 0 95037 -348.14888 -348.14888 0.00081752505 0.00108668 -0.00069326577 0.002059161 -348.14888 0 Loop time of 11.6379 on 1 procs for 339 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.148879664 -348.148882125 -348.148882125 Force two-norm initial, final = 0.0344585 3.4685e-06 Force max component initial, final = 0.0224691 2.52005e-06 Final line search alpha, max atom move = 1 2.52005e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 94.14 Neigh | 0.02691 | 0.02691 | 0.02691 | 0.0 | 0.23 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 2.01 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.01 Other | | 0.4201 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95037 -348.15211 -348.15211 -5.4721134 19.494322 -14.393818 -21.516844 -348.15211 0 95100 -348.15212 -348.15212 -0.34484989 0.063658853 -0.23799245 -0.86021608 -348.15212 0 95200 -348.15212 -348.15212 0.43725994 0.40221456 0.035377519 0.87418773 -348.15212 0 95300 -348.15212 -348.15212 -0.0060849589 0.0096929335 -0.0027556858 -0.025192124 -348.15212 0 95400 -348.15212 -348.15212 -0.00050163326 -0.0029607507 0.00165681 -0.00020095903 -348.15212 0 95500 -348.15212 -348.15212 -7.6121977e-07 4.2287614e-07 -2.5699378e-06 -1.3659768e-07 -348.15212 0 95600 -348.15212 -348.15212 -7.817044e-12 6.6888188e-09 1.0510928e-08 -1.7223198e-08 -348.15212 0 95605 -348.15212 -348.15212 -1.0174742e-07 -1.2219974e-07 -1.2599119e-07 -5.7051329e-08 -348.15212 0 Loop time of 19.5261 on 1 procs for 568 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 = -348.152114198 -348.152117504 -348.152117504 Force two-norm initial, final = 0.0404558 2.26635e-10 Force max component initial, final = 0.0263326 1.5419e-10 Final line search alpha, max atom move = 1 1.5419e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 93.22 Neigh | 0.040137 | 0.040137 | 0.040137 | 0.0 | 0.21 Comm | 0.34677 | 0.34677 | 0.34677 | 0.0 | 1.78 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021668 | 0.021668 | 0.021668 | 0.0 | 0.11 Other | | 0.9141 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52124 ave 52124 max 52124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52124 Ave neighs/atom = 449.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95605 -348.15582 -348.15582 -6.0084625 22.861122 -16.82143 -24.06508 -348.15582 0 95700 -348.15582 -348.15582 0.064021693 0.091912634 0.34355558 -0.24340314 -348.15582 0 95800 -348.15582 -348.15582 0.14395075 0.051531152 0.16695096 0.21337013 -348.15582 0 95900 -348.15582 -348.15582 0.027547541 0.054062943 -0.02842655 0.057006231 -348.15582 0 96000 -348.15582 -348.15582 0.034563136 0.042312421 0.03514994 0.026227047 -348.15582 0 96100 -348.15582 -348.15582 -0.012069447 -0.022293214 -0.034874754 0.020959626 -348.15582 0 96168 -348.15582 -348.15582 -0.012339688 -0.02214273 0.015401688 -0.030278021 -348.15582 0 Loop time of 19.4532 on 1 procs for 563 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 = -348.155818312 -348.155822577 -348.155822577 Force two-norm initial, final = 0.0464363 5.46821e-05 Force max component initial, final = 0.029451 3.70546e-05 Final line search alpha, max atom move = 1 3.70546e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.189 | 18.189 | 18.189 | 0.0 | 93.50 Neigh | 0.068733 | 0.068733 | 0.068733 | 0.0 | 0.35 Comm | 0.19291 | 0.19291 | 0.19291 | 0.0 | 0.99 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.01 Other | | 1.001 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 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 : 96168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96168 -348.15999 -348.15999 -6.547443 25.485275 -18.691551 -26.436053 -348.15999 0 96200 -348.15999 -348.15999 -0.22604345 0.098389215 -0.030794996 -0.74572458 -348.15999 0 96300 -348.15999 -348.15999 -1.2125049 -1.223508 -1.4721494 -0.94185734 -348.15999 0 96400 -348.15999 -348.15999 -0.015357571 -0.26380934 -0.020489788 0.23822641 -348.15999 0 96500 -348.15999 -348.15999 -0.082024923 -0.075154442 -0.13222653 -0.038693792 -348.15999 0 96600 -348.15999 -348.15999 0.025581389 0.026872136 0.00024453682 0.049627494 -348.15999 0 96700 -348.15999 -348.15999 -0.0062014747 -0.010456086 0.025847217 -0.033995555 -348.15999 0 96787 -348.15999 -348.15999 -0.0069532003 -0.0051272331 -0.012224951 -0.0035074165 -348.15999 0 Loop time of 21.2314 on 1 procs for 619 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 = -348.159985341 -348.159990582 -348.159990582 Force two-norm initial, final = 0.0514352 1.70734e-05 Force max component initial, final = 0.0323524 1.49609e-05 Final line search alpha, max atom move = 1 1.49609e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.764 | 19.764 | 19.764 | 0.0 | 93.09 Neigh | 0.063556 | 0.063556 | 0.063556 | 0.0 | 0.30 Comm | 0.39485 | 0.39485 | 0.39485 | 0.0 | 1.86 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 1.007 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52140 ave 52140 max 52140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52140 Ave neighs/atom = 449.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96787 -348.1646 -348.1646 -7.5544361 28.240313 -20.861143 -30.042479 -348.1646 0 96800 -348.16461 -348.16461 -6.2376056 -15.723193 -1.9641203 -1.0255037 -348.16461 0 96900 -348.16461 -348.16461 -0.19703942 0.35696107 -0.70467656 -0.24340277 -348.16461 0 97000 -348.16461 -348.16461 -0.033907561 -0.2675761 0.06266303 0.10319039 -348.16461 0 97100 -348.16461 -348.16461 0.0032197706 0.00032669872 -0.018092938 0.027425551 -348.16461 0 97177 -348.16461 -348.16461 0.058538704 0.048099607 0.083314268 0.044202238 -348.16461 0 Loop time of 13.5144 on 1 procs for 390 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 = -348.164602765 -348.164609242 -348.164609242 Force two-norm initial, final = 0.0576434 0.000130576 Force max component initial, final = 0.0367657 0.00010196 Final line search alpha, max atom move = 1 0.00010196 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 93.94 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.82 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.98 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.01 Other | | 0.5755 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52155 ave 52155 max 52155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52155 Ave neighs/atom = 449.612 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 : 97177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97177 -348.16966 -348.16966 -8.4779543 31.004168 -22.898501 -33.53953 -348.16966 0 97200 -348.16967 -348.16967 -0.49035887 -0.33479635 -0.3813648 -0.75491545 -348.16967 0 97300 -348.16967 -348.16967 0.023475197 0.26127615 0.1279217 -0.31877226 -348.16967 0 97400 -348.16967 -348.16967 0.010439008 0.064266903 -0.085938212 0.052988332 -348.16967 0 97500 -348.16967 -348.16967 0.048177256 0.0090947734 0.056307151 0.079129845 -348.16967 0 97600 -348.16967 -348.16967 -0.00076905541 -0.0015871954 -0.0015424663 0.00082249551 -348.16967 0 97643 -348.16967 -348.16967 -0.0014416249 -0.0019765987 -0.0015283344 -0.00081994151 -348.16967 0 Loop time of 16.0739 on 1 procs for 466 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 = -348.169658876 -348.169666685 -348.169666685 Force two-norm initial, final = 0.0637114 3.59118e-06 Force max component initial, final = 0.041045 2.41886e-06 Final line search alpha, max atom move = 1 2.41886e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.016 | 15.016 | 15.016 | 0.0 | 93.42 Neigh | 0.094693 | 0.094693 | 0.094693 | 0.0 | 0.59 Comm | 0.16491 | 0.16491 | 0.16491 | 0.0 | 1.03 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.01737 | 0.01737 | 0.01737 | 0.0 | 0.11 Other | | 0.7806 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52147 ave 52147 max 52147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52147 Ave neighs/atom = 449.543 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97643 -348.17514 -348.17514 -9.2488449 33.761508 -25.106179 -36.401864 -348.17514 0 97700 -348.17515 -348.17515 -0.15078348 1.3351016 -0.72265287 -1.0647992 -348.17515 0 97800 -348.17515 -348.17515 0.056238391 0.14685547 0.041308223 -0.019448521 -348.17515 0 97900 -348.17515 -348.17515 0.016105039 -0.088728564 0.084925577 0.052118103 -348.17515 0 98000 -348.17515 -348.17515 0.052320007 0.073020746 -0.065082826 0.1490221 -348.17515 0 98044 -348.17515 -348.17515 -0.0025327355 0.0034205779 -0.01368379 0.0026650051 -348.17515 0 Loop time of 13.5459 on 1 procs for 401 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 = -348.175141689 -348.17515084 -348.17515084 Force two-norm initial, final = 0.0693586 2.99542e-05 Force max component initial, final = 0.0445475 1.67459e-05 Final line search alpha, max atom move = 1 1.67459e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 94.62 Neigh | 0.033822 | 0.033822 | 0.033822 | 0.0 | 0.25 Comm | 0.21204 | 0.21204 | 0.21204 | 0.0 | 1.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.01 Other | | 0.4823 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 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 : 98044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98044 -348.18104 -348.18104 -9.9374931 36.541185 -27.229599 -39.124065 -348.18104 0 98100 -348.18105 -348.18105 0.09605217 -3.7891163 2.7053025 1.3719703 -348.18105 0 98200 -348.18105 -348.18105 -0.04572753 0.16622486 -0.079181214 -0.22422624 -348.18105 0 98300 -348.18105 -348.18105 -0.038326687 0.047501838 -0.064745349 -0.097736548 -348.18105 0 98400 -348.18105 -348.18105 -0.0012714461 -0.015173707 -0.01424034 0.025599709 -348.18105 0 98500 -348.18105 -348.18105 -4.1587026e-05 -4.3040166e-05 -7.160898e-05 -1.0111933e-05 -348.18105 0 98583 -348.18105 -348.18105 -1.5418419e-07 -8.3547877e-08 -1.1047523e-07 -2.6852946e-07 -348.18105 0 Loop time of 17.6688 on 1 procs for 539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.181037991 -348.18104855 -348.18104855 Force two-norm initial, final = 0.0748632 4.84683e-10 Force max component initial, final = 0.0478784 3.28618e-10 Final line search alpha, max atom move = 1 3.28618e-10 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.633 | 16.633 | 16.633 | 0.0 | 94.14 Neigh | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.33 Comm | 0.32403 | 0.32403 | 0.32403 | 0.0 | 1.83 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.01 Other | | 0.6522 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52163 ave 52163 max 52163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52163 Ave neighs/atom = 449.681 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 : 98583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98583 -348.18733 -348.18733 -10.597031 39.275609 -29.314273 -41.752429 -348.18733 0 98600 -348.18734 -348.18734 3.6164242 11.355095 2.2578498 -2.7636716 -348.18734 0 98700 -348.18735 -348.18735 -1.3701267 -1.5255155 -0.75385217 -1.8310125 -348.18735 0 98800 -348.18735 -348.18735 -0.1660591 -0.024107838 -0.21935035 -0.25471911 -348.18735 0 98900 -348.18735 -348.18735 -0.00514344 0.08933801 -0.14750946 0.042741135 -348.18735 0 99000 -348.18735 -348.18735 -0.0018774297 -0.0039733888 -0.0079048309 0.0062459307 -348.18735 0 99100 -348.18735 -348.18735 -0.0013854199 -0.010090799 0.0022530158 0.0036815232 -348.18735 0 99200 -348.18735 -348.18735 0.004944323 0.0078532091 0.004914521 0.0020652388 -348.18735 0 99300 -348.18735 -348.18735 -0.0019527811 -0.0015221252 -0.0027987522 -0.001537466 -348.18735 0 99310 -348.18735 -348.18735 -1.6575033e-05 -0.0020816279 -0.0008417817 0.0028736845 -348.18735 0 Loop time of 23.7495 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 = -348.187333377 -348.187345415 -348.187345415 Force two-norm initial, final = 0.0802319 4.89399e-06 Force max component initial, final = 0.0510943 3.51669e-06 Final line search alpha, max atom move = 1 3.51669e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.319 | 22.319 | 22.319 | 0.0 | 93.98 Neigh | 0.06061 | 0.06061 | 0.06061 | 0.0 | 0.26 Comm | 0.28325 | 0.28325 | 0.28325 | 0.0 | 1.19 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0016212 | 0.0016212 | 0.0016212 | 0.0 | 0.01 Other | | 1.085 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52186 ave 52186 max 52186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52186 Ave neighs/atom = 449.879 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 : 99310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99310 -348.19401 -348.19401 -11.748103 41.020356 -31.670441 -44.594222 -348.19401 0 99400 -348.19403 -348.19403 -0.38022228 -0.25916504 -0.70642443 -0.17507738 -348.19403 0 99500 -348.19403 -348.19403 0.14070016 -0.12645893 0.16012122 0.38843818 -348.19403 0 99600 -348.19403 -348.19403 0.14559598 0.21936687 -0.0095791748 0.22700023 -348.19403 0 99700 -348.19403 -348.19403 0.010425837 0.0052935098 0.014425133 0.011558868 -348.19403 0 99773 -348.19403 -348.19403 -0.0038087455 0.0073199465 -0.0080132897 -0.010732893 -348.19403 0 Loop time of 15.1744 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.194013239 -348.194026866 -348.194026866 Force two-norm initial, final = 0.0851973 1.92349e-05 Force max component initial, final = 0.0545714 1.31343e-05 Final line search alpha, max atom move = 1 1.31343e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 93.00 Neigh | 0.077406 | 0.077406 | 0.077406 | 0.0 | 0.51 Comm | 0.21966 | 0.21966 | 0.21966 | 0.0 | 1.45 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.01 Other | | 0.7646 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52194 ave 52194 max 52194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52194 Ave neighs/atom = 449.948 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 : 99773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99773 -348.20106 -348.20106 -11.848865 44.622649 -33.480888 -46.688356 -348.20106 0 99800 -348.20108 -348.20108 0.31876223 0.29725427 -0.20576 0.86479242 -348.20108 0 99900 -348.20108 -348.20108 0.027613169 0.16507329 0.075762042 -0.15799583 -348.20108 0 100000 -348.20108 -348.20108 -0.002322992 0.093783603 -0.073701715 -0.027050865 -348.20108 0 100100 -348.20108 -348.20108 -0.013416804 0.0071503662 -0.0098284289 -0.037572349 -348.20108 0 100200 -348.20108 -348.20108 -0.0082594082 -0.0095455918 -0.012665905 -0.0025667281 -348.20108 0 100300 -348.20108 -348.20108 -0.0014629562 -0.0045517632 -0.0019384259 0.0021013205 -348.20108 0 100400 -348.20108 -348.20108 -0.00056139551 -0.0012679367 -0.0027299325 0.0023136826 -348.20108 0 100500 -348.20108 -348.20108 -1.4539126e-07 -4.8649255e-05 -3.8709876e-05 8.6922957e-05 -348.20108 0 100600 -348.20108 -348.20108 7.0794438e-09 -2.2403229e-07 1.5307697e-08 2.2996293e-07 -348.20108 0 100700 -348.20108 -348.20108 2.5376919e-08 -1.412297e-08 7.212824e-08 1.8125487e-08 -348.20108 0 100725 -348.20108 -348.20108 -1.4598914e-09 -2.1953161e-09 -1.6574271e-09 -5.2693108e-10 -348.20108 0 Loop time of 31.0081 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.2010612 -348.201076289 -348.201076289 Force two-norm initial, final = 0.090615 5.34675e-12 Force max component initial, final = 0.0571334 2.68634e-12 Final line search alpha, max atom move = 1 2.68634e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.128 | 29.128 | 29.128 | 0.0 | 93.94 Neigh | 0.094812 | 0.094812 | 0.094812 | 0.0 | 0.31 Comm | 0.47638 | 0.47638 | 0.47638 | 0.0 | 1.54 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.01 Other | | 1.306 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52202 ave 52202 max 52202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52202 Ave neighs/atom = 450.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100725 -348.20846 -348.20846 -12.41805 47.223974 -35.524689 -48.953436 -348.20846 0 100800 -348.20847 -348.20847 0.40172422 -0.49840889 1.0301359 0.6734457 -348.20847 0 100900 -348.20847 -348.20847 -0.21462666 -0.15982558 -0.33839728 -0.14565711 -348.20847 0 101000 -348.20847 -348.20847 0.030032385 0.05164736 0.045709121 -0.0072593253 -348.20847 0 101100 -348.20847 -348.20847 -0.02927242 -0.051522534 -0.046353656 0.010058928 -348.20847 0 101200 -348.20847 -348.20847 -0.023413451 -0.023103417 -0.029199008 -0.017937929 -348.20847 0 101300 -348.20847 -348.20847 2.5869008e-06 -2.4685527e-05 2.5527079e-05 6.9191506e-06 -348.20847 0 101400 -348.20847 -348.20847 3.8588281e-09 -1.6759383e-07 1.2508442e-07 5.4085898e-08 -348.20847 0 101413 -348.20847 -348.20847 -1.4080908e-09 -3.623221e-09 -1.7887538e-09 1.1877026e-09 -348.20847 0 Loop time of 22.573 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 = -348.208457426 -348.208474072 -348.208474072 Force two-norm initial, final = 0.0955653 1.73433e-11 Force max component initial, final = 0.0599045 4.43356e-12 Final line search alpha, max atom move = 1 4.43356e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.873 | 20.873 | 20.873 | 0.0 | 92.47 Neigh | 0.09757 | 0.09757 | 0.09757 | 0.0 | 0.43 Comm | 0.60137 | 0.60137 | 0.60137 | 0.0 | 2.66 Output | 0.01659 | 0.01659 | 0.01659 | 0.0 | 0.07 Modify | 0.0015845 | 0.0015845 | 0.0015845 | 0.0 | 0.01 Other | | 0.9826 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52218 ave 52218 max 52218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52218 Ave neighs/atom = 450.155 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 : 101413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101413 -348.21618 -348.21618 -12.957061 49.782461 -37.557866 -51.095779 -348.21618 0 101500 -348.2162 -348.2162 0.94797185 0.71311054 1.3914138 0.73939121 -348.2162 0 101600 -348.2162 -348.2162 0.077918115 -0.063096751 0.030986888 0.26586421 -348.2162 0 101700 -348.2162 -348.2162 -0.0020888029 -0.029661387 -0.043884728 0.067279706 -348.2162 0 101704 -348.2162 -348.2162 -0.0047808988 -0.036944005 -0.022978835 0.045580143 -348.2162 0 Loop time of 9.64482 on 1 procs for 291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.216182497 -348.216201063 -348.216201063 Force two-norm initial, final = 0.100378 8.18786e-05 Force max component initial, final = 0.0625253 5.57773e-05 Final line search alpha, max atom move = 1 5.57773e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9812 | 8.9812 | 8.9812 | 0.0 | 93.12 Neigh | 0.16041 | 0.16041 | 0.16041 | 0.0 | 1.66 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 1.12 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.016973 | 0.016973 | 0.016973 | 0.0 | 0.18 Other | | 0.3778 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52210 ave 52210 max 52210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52210 Ave neighs/atom = 450.086 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 : 101704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101704 -348.22422 -348.22422 -13.466254 52.249836 -39.593734 -53.054863 -348.22422 0 101800 -348.22424 -348.22424 0.33332954 1.5073374 -0.80016262 0.29281386 -348.22424 0 101900 -348.22424 -348.22424 0.019116584 -0.087451713 0.35130639 -0.20650492 -348.22424 0 102000 -348.22424 -348.22424 0.15691334 0.12092311 0.35537843 -0.005561522 -348.22424 0 102100 -348.22424 -348.22424 -0.027064605 -0.046148676 0.025602706 -0.060647844 -348.22424 0 102200 -348.22424 -348.22424 0.0083171776 -0.022859023 0.0082411304 0.039569426 -348.22424 0 102250 -348.22424 -348.22424 0.016690001 0.017798037 0.0040417441 0.028230222 -348.22424 0 Loop time of 17.8015 on 1 procs for 546 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.224216745 -348.224236399 -348.224236399 Force two-norm initial, final = 0.104981 4.16863e-05 Force max component initial, final = 0.0649226 3.45454e-05 Final line search alpha, max atom move = 1 3.45454e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.765 | 16.765 | 16.765 | 0.0 | 94.18 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 0.78 Comm | 0.29981 | 0.29981 | 0.29981 | 0.0 | 1.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.5966 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7671 ave 7671 max 7671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52214 ave 52214 max 52214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52214 Ave neighs/atom = 450.121 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102250 -348.23254 -348.23254 -13.908827 54.751417 -41.557402 -54.920495 -348.23254 0 102300 -348.23256 -348.23256 1.1159139 4.070132 -2.0990401 1.3766497 -348.23256 0 102400 -348.23256 -348.23256 -0.0094069793 -0.34246047 -1.1202178 1.4344574 -348.23256 0 102500 -348.23256 -348.23256 -0.018850324 0.12633937 -0.28526666 0.10237632 -348.23256 0 102600 -348.23256 -348.23256 -0.025929909 -0.0051658181 -0.007428667 -0.065195243 -348.23256 0 102700 -348.23256 -348.23256 -0.004236431 -0.007865895 -0.0058833401 0.001039942 -348.23256 0 102800 -348.23256 -348.23256 0.00023756284 0.0089448418 0.00090021309 -0.0091323664 -348.23256 0 102900 -348.23256 -348.23256 0.00074523186 -0.00011585402 -7.4684714e-05 0.0024262343 -348.23256 0 103000 -348.23256 -348.23256 6.346463e-05 -9.47093e-05 0.00022695632 5.8146867e-05 -348.23256 0 103100 -348.23256 -348.23256 1.1490116e-08 3.3041036e-08 1.8644107e-08 -1.7214795e-08 -348.23256 0 103112 -348.23256 -348.23256 1.5514081e-08 1.0503509e-07 -1.0323296e-07 4.4740117e-08 -348.23256 0 Loop time of 28.1235 on 1 procs for 862 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 = -348.232536125 -348.232557274 -348.232557274 Force two-norm initial, final = 0.10949 1.96026e-10 Force max component initial, final = 0.0672046 1.28522e-10 Final line search alpha, max atom move = 1 1.28522e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.304 | 26.304 | 26.304 | 0.0 | 93.53 Neigh | 0.056655 | 0.056655 | 0.056655 | 0.0 | 0.20 Comm | 0.56909 | 0.56909 | 0.56909 | 0.0 | 2.02 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.01 Other | | 1.192 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52213 ave 52213 max 52213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52213 Ave neighs/atom = 450.112 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 : 103112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103112 -348.24112 -348.24112 -14.870865 56.004095 -43.650241 -56.96645 -348.24112 0 103200 -348.24114 -348.24114 0.6159744 1.5826991 0.65136523 -0.38614116 -348.24114 0 103300 -348.24114 -348.24114 -0.017047545 -0.038894618 -0.29211474 0.27986672 -348.24114 0 103400 -348.24114 -348.24114 -0.023840073 0.00071018022 -0.0071282734 -0.065102126 -348.24114 0 103500 -348.24114 -348.24114 0.0024865074 0.0091239927 -0.016587735 0.014923265 -348.24114 0 103600 -348.24114 -348.24114 0.029452936 0.030983436 0.02445254 0.03292283 -348.24114 0 103700 -348.24114 -348.24114 0.0072762237 0.0023211636 0.018204087 0.0013034209 -348.24114 0 103800 -348.24114 -348.24114 0.00055617272 0.00090669082 0.0030684958 -0.0023066684 -348.24114 0 103900 -348.24114 -348.24114 -1.7087449e-07 -1.6876245e-07 -1.5453238e-07 -1.8932864e-07 -348.24114 0 104000 -348.24114 -348.24114 5.9421384e-09 -2.7488413e-09 1.4246784e-08 6.3284722e-09 -348.24114 0 104052 -348.24114 -348.24114 -3.1735427e-09 3.1653495e-09 -6.7631709e-09 -5.9228068e-09 -348.24114 0 Loop time of 32.1216 on 1 procs for 940 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 = -348.241119953 -348.241142599 -348.241142599 Force two-norm initial, final = 0.113277 1.264e-11 Force max component initial, final = 0.0697072 8.27586e-12 Final line search alpha, max atom move = 1 8.27586e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.908 | 29.908 | 29.908 | 0.0 | 93.11 Neigh | 0.14735 | 0.14735 | 0.14735 | 0.0 | 0.46 Comm | 0.64872 | 0.64872 | 0.64872 | 0.0 | 2.02 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 0.01 Other | | 1.414 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52219 ave 52219 max 52219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52219 Ave neighs/atom = 450.164 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 : 104052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104052 -348.24994 -348.24994 -14.738513 59.420691 -45.472534 -58.163695 -348.24994 0 104100 -348.24996 -348.24996 -0.51247457 -0.51077715 -0.49236068 -0.53428587 -348.24996 0 104200 -348.24996 -348.24996 0.21506865 0.43976826 0.22243643 -0.016998736 -348.24996 0 104300 -348.24996 -348.24996 -0.054900697 -0.093712012 -0.06737468 -0.0036153994 -348.24996 0 104400 -348.24996 -348.24996 0.024193448 0.010223483 0.020886417 0.041470443 -348.24996 0 104500 -348.24996 -348.24996 -2.6705341e-07 -2.9853218e-05 3.3042468e-05 -3.9904104e-06 -348.24996 0 104600 -348.24996 -348.24996 6.9330726e-09 2.535372e-09 2.3837872e-08 -5.5740268e-09 -348.24996 0 104668 -348.24996 -348.24996 -2.5032607e-09 8.5606736e-09 -1.8628241e-11 -1.6051828e-08 -348.24996 0 Loop time of 21.2573 on 1 procs for 616 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 = -348.24994082 -348.249964708 -348.249964708 Force two-norm initial, final = 0.11787 2.28651e-11 Force max component initial, final = 0.0727093 1.96418e-11 Final line search alpha, max atom move = 1 1.96418e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.882 | 19.882 | 19.882 | 0.0 | 93.53 Neigh | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.52 Comm | 0.39569 | 0.39569 | 0.39569 | 0.0 | 1.86 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.00158 | 0.00158 | 0.00158 | 0.0 | 0.01 Other | | 0.8665 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52262 ave 52262 max 52262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52262 Ave neighs/atom = 450.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104668 -348.25897 -348.25897 -15.589296 61.119837 -47.656024 -60.231702 -348.25897 0 104700 -348.259 -348.259 0.60729542 -2.1511756 5.6011358 -1.628074 -348.259 0 104800 -348.259 -348.259 2.6964383 0.68854255 4.2252356 3.1755367 -348.259 0 104900 -348.259 -348.259 -0.031506707 -0.0060510078 0.18862151 -0.27709062 -348.259 0 105000 -348.259 -348.259 -0.027896328 -0.037475822 -0.028516554 -0.01769661 -348.259 0 105084 -348.259 -348.259 -0.0025290253 -0.029104054 0.0071930719 0.014323907 -348.259 0 Loop time of 14.4042 on 1 procs for 416 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 = -348.258972641 -348.25899796 -348.25899796 Force two-norm initial, final = 0.12204 4.25865e-05 Force max component initial, final = 0.0747873 3.56102e-05 Final line search alpha, max atom move = 1 3.56102e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.553 | 13.553 | 13.553 | 0.0 | 94.09 Neigh | 0.077594 | 0.077594 | 0.077594 | 0.0 | 0.54 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 1.11 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.6119 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52258 ave 52258 max 52258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52258 Ave neighs/atom = 450.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105084 -348.26819 -348.26819 -15.370317 63.812445 -49.266217 -60.657178 -348.26819 0 105100 -348.26821 -348.26821 0.31491674 -1.5505266 0.58857105 1.9067058 -348.26821 0 105200 -348.26821 -348.26821 0.69654931 2.0786551 -1.3090296 1.3200225 -348.26821 0 105300 -348.26821 -348.26821 0.054173089 0.15060724 0.10345019 -0.091538166 -348.26821 0 105400 -348.26821 -348.26821 -0.013713464 -0.04869706 0.03490355 -0.027346881 -348.26821 0 105500 -348.26821 -348.26821 -0.00043664497 -0.00042823099 -0.00034985478 -0.00053184914 -348.26821 0 105600 -348.26821 -348.26821 -2.1614481e-06 -1.1678906e-05 -7.6576614e-06 1.2852223e-05 -348.26821 0 105675 -348.26821 -348.26821 2.4790046e-09 -1.6509534e-08 2.2535064e-08 1.4114837e-09 -348.26821 0 Loop time of 20.2444 on 1 procs for 591 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 = -348.268188186 -348.268214449 -348.268214449 Force two-norm initial, final = 0.125397 5.31215e-11 Force max component initial, final = 0.0780808 2.75742e-11 Final line search alpha, max atom move = 1 2.75742e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.921 | 18.921 | 18.921 | 0.0 | 93.46 Neigh | 0.19891 | 0.19891 | 0.19891 | 0.0 | 0.98 Comm | 0.24891 | 0.24891 | 0.24891 | 0.0 | 1.23 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.01 Other | | 0.8737 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7672 ave 7672 max 7672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52266 ave 52266 max 52266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52266 Ave neighs/atom = 450.569 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 : 105675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105675 -348.27756 -348.27756 -16.635858 64.537165 -51.363946 -63.080793 -348.27756 0 105700 -348.27758 -348.27758 -7.9098585 -12.434632 0.14412627 -11.43907 -348.27758 0 105800 -348.27759 -348.27759 -2.1426634 -1.5262097 -1.3599437 -3.541837 -348.27759 0 105900 -348.27759 -348.27759 0.081512207 -0.077288598 0.23164752 0.090177702 -348.27759 0 106000 -348.27759 -348.27759 -0.10612586 -0.078863503 0.013233647 -0.25274772 -348.27759 0 106089 -348.27759 -348.27759 0.007181683 0.0030383495 0.008944837 0.0095618624 -348.27759 0 Loop time of 14.1787 on 1 procs for 414 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 = -348.277557664 -348.277585298 -348.277585298 Force two-norm initial, final = 0.129021 2.27115e-05 Force max component initial, final = 0.0789663 1.16998e-05 Final line search alpha, max atom move = 1 1.16998e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.225 | 13.225 | 13.225 | 0.0 | 93.27 Neigh | 0.16119 | 0.16119 | 0.16119 | 0.0 | 1.14 Comm | 0.1744 | 0.1744 | 0.1744 | 0.0 | 1.23 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.6173 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52266 ave 52266 max 52266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52266 Ave neighs/atom = 450.569 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 : 106089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106089 -348.28705 -348.28705 -15.799089 67.940785 -52.936712 -62.40134 -348.28705 0 106100 -348.28708 -348.28708 1.7091967 3.5979519 6.0739339 -4.5442957 -348.28708 0 106200 -348.28708 -348.28708 0.34059016 0.29296394 0.75401539 -0.025208859 -348.28708 0 106300 -348.28708 -348.28708 -0.02389817 -0.056427812 -0.070442201 0.055175504 -348.28708 0 106400 -348.28708 -348.28708 -0.0012196636 -0.0023167421 -0.0021945242 0.00085227554 -348.28708 0 106500 -348.28708 -348.28708 -0.00045307056 -0.00051905835 -0.00050337796 -0.00033677537 -348.28708 0 106504 -348.28708 -348.28708 0.00019083944 0.00022453711 0.00016010091 0.0001878803 -348.28708 0 Loop time of 14.2827 on 1 procs for 415 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 = -348.287052766 -348.287080898 -348.287080898 Force two-norm initial, final = 0.132099 4.18143e-07 Force max component initial, final = 0.0831295 2.74717e-07 Final line search alpha, max atom move = 1 2.74717e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 92.32 Neigh | 0.15981 | 0.15981 | 0.15981 | 0.0 | 1.12 Comm | 0.23465 | 0.23465 | 0.23465 | 0.0 | 1.64 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.7011 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52273 ave 52273 max 52273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52273 Ave neighs/atom = 450.629 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 : 106504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106504 -348.29664 -348.29664 -16.451434 68.764116 -54.843398 -63.275021 -348.29664 0 106600 -348.29667 -348.29667 0.16746076 0.34925135 -0.090878106 0.24400904 -348.29667 0 106700 -348.29667 -348.29667 -0.010949058 -0.030106947 -0.022814938 0.020074712 -348.29667 0 106800 -348.29667 -348.29667 0.0033925879 0.00832789 0.0087903095 -0.0069404359 -348.29667 0 106900 -348.29667 -348.29667 5.9267269e-08 1.0310778e-07 5.1161749e-06 -5.0414809e-06 -348.29667 0 106931 -348.29667 -348.29667 -1.4217556e-09 9.2632709e-09 -1.677337e-08 3.2448318e-09 -348.29667 0 Loop time of 14.7934 on 1 procs for 427 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 = -348.296637505 -348.296666383 -348.296666383 Force two-norm initial, final = 0.134539 4.70601e-11 Force max component initial, final = 0.0841356 2.05232e-11 Final line search alpha, max atom move = 1 2.05232e-11 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.763 | 13.763 | 13.763 | 0.0 | 93.04 Neigh | 0.046884 | 0.046884 | 0.046884 | 0.0 | 0.32 Comm | 0.3193 | 0.3193 | 0.3193 | 0.0 | 2.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.01 Other | | 0.6626 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52289 ave 52289 max 52289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52289 Ave neighs/atom = 450.767 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 : 106931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106931 -348.30628 -348.30628 -16.021978 71.677701 -56.465048 -63.278587 -348.30628 0 107000 -348.30631 -348.30631 -0.67468587 3.20862 -2.1943204 -3.0383572 -348.30631 0 107100 -348.30631 -348.30631 -1.9146563 -1.7132071 -2.552055 -1.4787069 -348.30631 0 107200 -348.30631 -348.30631 0.35925997 0.4422826 0.47661382 0.1588835 -348.30631 0 107300 -348.30631 -348.30631 0.092297251 0.17634851 0.026177638 0.074365607 -348.30631 0 107400 -348.30631 -348.30631 -0.003145529 -0.0076739936 0.012967351 -0.014729944 -348.30631 0 107500 -348.30631 -348.30631 0.0004581528 -0.0022309552 0.0029360695 0.0006693441 -348.30631 0 107600 -348.30631 -348.30631 -6.1206556e-06 -0.00010218966 -2.2891999e-05 0.00010671969 -348.30631 0 107700 -348.30631 -348.30631 1.4414586e-06 -2.6881501e-06 -8.3328842e-07 7.8458143e-06 -348.30631 0 107748 -348.30631 -348.30631 -1.4671775e-09 -4.2201213e-09 -1.9333144e-09 1.7519031e-09 -348.30631 0 Loop time of 28.3042 on 1 procs for 817 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 = -348.306280666 -348.306309981 -348.306309981 Force two-norm initial, final = 0.137798 6.83429e-12 Force max component initial, final = 0.087699 5.16306e-12 Final line search alpha, max atom move = 1 5.16306e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.469 | 26.469 | 26.469 | 0.0 | 93.51 Neigh | 0.21913 | 0.21913 | 0.21913 | 0.0 | 0.77 Comm | 0.42891 | 0.42891 | 0.42891 | 0.0 | 1.52 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.022199 | 0.022199 | 0.022199 | 0.0 | 0.08 Other | | 1.165 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52289 ave 52289 max 52289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52289 Ave neighs/atom = 450.767 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 : 107748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107748 -348.31594 -348.31594 -16.038356 73.412103 -58.160105 -63.367065 -348.31594 0 107800 -348.31597 -348.31597 0.45120083 3.2446187 -3.9521054 2.0610892 -348.31597 0 107900 -348.31597 -348.31597 0.039485466 -0.014214081 -0.18773933 0.32040981 -348.31597 0 108000 -348.31597 -348.31597 0.03072254 -0.10264904 0.10736276 0.087453891 -348.31597 0 108078 -348.31597 -348.31597 0.0035013997 0.014858471 0.0048632331 -0.009217505 -348.31597 0 Loop time of 11.4301 on 1 procs for 330 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 = -348.315944536 -348.315974222 -348.315974222 Force two-norm initial, final = 0.140265 2.47464e-05 Force max component initial, final = 0.0898196 1.81781e-05 Final line search alpha, max atom move = 1 1.81781e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.683 | 10.683 | 10.683 | 0.0 | 93.47 Neigh | 0.11847 | 0.11847 | 0.11847 | 0.0 | 1.04 Comm | 0.16946 | 0.16946 | 0.16946 | 0.0 | 1.48 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.01 Other | | 0.4579 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52281 ave 52281 max 52281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52281 Ave neighs/atom = 450.698 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 : 108078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108078 -348.32559 -348.32559 -15.990581 75.058843 -59.804579 -63.226006 -348.32559 0 108100 -348.32562 -348.32562 1.0678155 -0.24620876 0.51657576 2.9330794 -348.32562 0 108200 -348.32562 -348.32562 0.20680055 0.74188562 -0.583973 0.46248903 -348.32562 0 108300 -348.32562 -348.32562 0.073877954 0.27736152 -0.17943062 0.12370296 -348.32562 0 108351 -348.32562 -348.32562 -0.041434575 -0.037451942 -0.066499499 -0.020352284 -348.32562 0 Loop time of 9.53428 on 1 procs for 273 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 = -348.325592702 -348.325622488 -348.325622488 Force two-norm initial, final = 0.142484 9.69379e-05 Force max component initial, final = 0.091833 8.13625e-05 Final line search alpha, max atom move = 1 8.13625e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8641 | 8.8641 | 8.8641 | 0.0 | 92.97 Neigh | 0.10216 | 0.10216 | 0.10216 | 0.0 | 1.07 Comm | 0.15558 | 0.15558 | 0.15558 | 0.0 | 1.63 Output | 0.02047 | 0.02047 | 0.02047 | 0.0 | 0.21 Modify | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.01 Other | | 0.3913 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52281 ave 52281 max 52281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52281 Ave neighs/atom = 450.698 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 : 108351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108351 -348.33519 -348.33519 -15.928369 76.53096 -61.476644 -62.839423 -348.33519 0 108400 -348.33522 -348.33522 -0.99823186 0.17130408 -1.5376095 -1.6283902 -348.33522 0 108500 -348.33522 -348.33522 0.2103816 0.14345765 0.19054632 0.29714084 -348.33522 0 108600 -348.33522 -348.33522 -0.011381979 -0.01474568 -0.024784487 0.0053842307 -348.33522 0 108602 -348.33522 -348.33522 0.061029718 0.080395644 0.075856214 0.026837296 -348.33522 0 Loop time of 8.71486 on 1 procs for 251 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 = -348.335187085 -348.335216795 -348.335216795 Force two-norm initial, final = 0.144429 0.000139667 Force max component initial, final = 0.0936326 9.83541e-05 Final line search alpha, max atom move = 1 9.83541e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9589 | 7.9589 | 7.9589 | 0.0 | 91.33 Neigh | 0.21113 | 0.21113 | 0.21113 | 0.0 | 2.42 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 1.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.01 Other | | 0.4033 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52282 ave 52282 max 52282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52282 Ave neighs/atom = 450.707 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 : 108602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108602 -348.34469 -348.34469 -15.653995 78.060435 -62.883063 -62.139357 -348.34469 0 108700 -348.34472 -348.34472 1.2518315 0.2681985 2.2306168 1.2566791 -348.34472 0 108800 -348.34472 -348.34472 -0.41346562 -0.4652411 -0.038791794 -0.73636397 -348.34472 0 108900 -348.34472 -348.34472 -0.0094675518 0.016207803 0.10219452 -0.14680498 -348.34472 0 109000 -348.34472 -348.34472 0.028914185 0.028211527 -0.018569602 0.07710063 -348.34472 0 109100 -348.34472 -348.34472 0.0023873725 0.0009332773 0.0025656338 0.0036632063 -348.34472 0 109200 -348.34472 -348.34472 6.1302045e-05 8.3692213e-05 0.0002270873 -0.00012687338 -348.34472 0 109300 -348.34472 -348.34472 1.0816588e-06 4.1697416e-05 -2.2655927e-06 -3.6186846e-05 -348.34472 0 109347 -348.34472 -348.34472 -2.654527e-07 -1.739734e-07 -9.5027256e-08 -5.2735746e-07 -348.34472 0 Loop time of 25.5472 on 1 procs for 745 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 = -348.34468842 -348.34471786 -348.34471786 Force two-norm initial, final = 0.146061 2.27398e-09 Force max component initial, final = 0.0955023 6.452e-10 Final line search alpha, max atom move = 1 6.452e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.705 | 23.705 | 23.705 | 0.0 | 92.79 Neigh | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.67 Comm | 0.38692 | 0.38692 | 0.38692 | 0.0 | 1.51 Output | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.00 Modify | 0.0019333 | 0.0019333 | 0.0019333 | 0.0 | 0.01 Other | | 1.282 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52282 ave 52282 max 52282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52282 Ave neighs/atom = 450.707 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 : 109347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109347 -348.35406 -348.35406 -15.994207 78.719586 -64.724115 -61.978093 -348.35406 0 109400 -348.35409 -348.35409 3.3894793 3.0394791 2.9970214 4.1319375 -348.35409 0 109500 -348.35409 -348.35409 -0.210105 -0.24602322 -0.21635324 -0.16793852 -348.35409 0 109600 -348.35409 -348.35409 0.061227026 0.056454338 -0.034365145 0.16159189 -348.35409 0 109700 -348.35409 -348.35409 0.045209085 -0.19788075 0.48288396 -0.14937595 -348.35409 0 109800 -348.35409 -348.35409 -0.00058547158 0.0027201572 0.0020341361 -0.006510708 -348.35409 0 109900 -348.35409 -348.35409 -2.1130143e-07 -6.3433546e-07 2.8202552e-07 -2.8159435e-07 -348.35409 0 110000 -348.35409 -348.35409 -2.9098575e-08 -2.850977e-08 -3.9440074e-08 -1.9345881e-08 -348.35409 0 110031 -348.35409 -348.35409 -3.6580366e-11 -2.2201214e-08 1.8214014e-09 2.0270072e-08 -348.35409 0 Loop time of 23.6501 on 1 procs for 684 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 = -348.354057463 -348.354086631 -348.354086631 Force two-norm initial, final = 0.147639 3.75551e-11 Force max component initial, final = 0.0963073 2.71595e-11 Final line search alpha, max atom move = 1 2.71595e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.996 | 21.996 | 21.996 | 0.0 | 93.01 Neigh | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.54 Comm | 0.42273 | 0.42273 | 0.42273 | 0.0 | 1.79 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.09 Other | | 1.08 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52282 ave 52282 max 52282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52282 Ave neighs/atom = 450.707 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 : 110031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110031 -348.36325 -348.36325 -14.665564 80.585969 -65.775 -58.807662 -348.36325 0 110100 -348.36328 -348.36328 0.85105454 1.3538611 0.94492401 0.25437845 -348.36328 0 110200 -348.36328 -348.36328 -0.062334476 -0.22938345 -0.12317652 0.16555654 -348.36328 0 110300 -348.36328 -348.36328 0.0023098293 -0.026486169 -0.046547214 0.07996287 -348.36328 0 110400 -348.36328 -348.36328 -0.0044295291 0.0070430002 -0.016027387 -0.0043042006 -348.36328 0 110437 -348.36328 -348.36328 2.8605082e-05 0.00015004523 -0.00011429021 5.0060227e-05 -348.36328 0 Loop time of 14.0929 on 1 procs for 406 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 = -348.363252741 -348.363280771 -348.363280771 Force two-norm initial, final = 0.147821 3.69027e-07 Force max component initial, final = 0.0985891 1.83553e-07 Final line search alpha, max atom move = 1 1.83553e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 93.83 Neigh | 0.13661 | 0.13661 | 0.13661 | 0.0 | 0.97 Comm | 0.19619 | 0.19619 | 0.19619 | 0.0 | 1.39 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.01 Other | | 0.5358 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52278 ave 52278 max 52278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52278 Ave neighs/atom = 450.672 Neighbor list builds = 15 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110437 -348.37223 -348.37223 -15.836025 80.074358 -67.507974 -60.074461 -348.37223 0 110500 -348.37226 -348.37226 -0.08582461 -2.4903112 0.30338766 1.9294497 -348.37226 0 110600 -348.37226 -348.37226 -0.1355764 -0.26261849 0.4899003 -0.63401102 -348.37226 0 110700 -348.37226 -348.37226 0.49944389 1.0179326 0.2112126 0.26918647 -348.37226 0 110800 -348.37226 -348.37226 0.018056531 0.10682434 -0.025943446 -0.026711301 -348.37226 0 110900 -348.37226 -348.37226 0.002015163 -0.013588493 0.0052089549 0.014425027 -348.37226 0 111000 -348.37226 -348.37226 0.00011920019 0.00011808378 0.00025975907 -2.024228e-05 -348.37226 0 111100 -348.37226 -348.37226 -4.8604983e-05 -3.5533787e-05 -7.5167763e-05 -3.5113399e-05 -348.37226 0 111200 -348.37226 -348.37226 3.0349486e-08 5.6452935e-08 1.0079636e-08 2.4515887e-08 -348.37226 0 111300 -348.37226 -348.37226 -1.3266172e-08 2.6589907e-11 6.0760952e-09 -4.5901203e-08 -348.37226 0 111399 -348.37226 -348.37226 -1.125222e-08 -1.007297e-08 -4.6833277e-09 -1.9000363e-08 -348.37226 0 Loop time of 32.9216 on 1 procs for 962 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 = -348.3722315 -348.372259253 -348.372259253 Force two-norm initial, final = 0.149268 2.73271e-11 Force max component initial, final = 0.0979617 2.32451e-11 Final line search alpha, max atom move = 1 2.32451e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.71 | 30.71 | 30.71 | 0.0 | 93.28 Neigh | 0.18564 | 0.18564 | 0.18564 | 0.0 | 0.56 Comm | 0.58333 | 0.58333 | 0.58333 | 0.0 | 1.77 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.01 Other | | 1.44 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52316 ave 52316 max 52316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52316 Ave neighs/atom = 451 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 : 111399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111399 -348.38095 -348.38095 -14.370583 82.380689 -68.584288 -56.908148 -348.38095 0 111400 -348.38096 -348.38096 15.579091 18.904584 3.0279242 24.804764 -348.38096 0 111500 -348.38098 -348.38098 0.026468425 0.15969546 -0.10922052 0.028930327 -348.38098 0 111600 -348.38098 -348.38098 0.17893453 0.17373558 0.20982932 0.15323867 -348.38098 0 111700 -348.38098 -348.38098 -0.00095308295 -0.0029121935 0.00076072649 -0.00070778183 -348.38098 0 111771 -348.38098 -348.38098 -5.660266e-06 -0.00032242713 -0.00024042871 0.00054587504 -348.38098 0 Loop time of 12.9819 on 1 procs for 372 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 = -348.380951564 -348.380977879 -348.380977879 Force two-norm initial, final = 0.149927 1.04485e-06 Force max component initial, final = 0.100782 6.67814e-07 Final line search alpha, max atom move = 1 6.67814e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.049 | 12.049 | 12.049 | 0.0 | 92.81 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 1.64 Comm | 0.21047 | 0.21047 | 0.21047 | 0.0 | 1.62 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.00 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.01 Other | | 0.509 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 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 : 111771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111771 -348.38936 -348.38936 -13.850468 83.153336 -69.826836 -54.877904 -348.38936 0 111800 -348.38939 -348.38939 0.5501963 0.73407985 0.68571454 0.23079452 -348.38939 0 111900 -348.38939 -348.38939 0.22635525 -0.70952339 0.66317728 0.72541187 -348.38939 0 112000 -348.38939 -348.38939 -0.089963974 0.030695534 -0.12722262 -0.17336483 -348.38939 0 112044 -348.38939 -348.38939 -0.011153401 -0.0022051345 -0.0039154036 -0.027339665 -348.38939 0 Loop time of 9.57903 on 1 procs for 273 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 = -348.3893647 -348.389389746 -348.389389746 Force two-norm initial, final = 0.15019 4.81772e-05 Force max component initial, final = 0.101726 3.34464e-05 Final line search alpha, max atom move = 1 3.34464e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7365 | 8.7365 | 8.7365 | 0.0 | 91.20 Neigh | 0.16246 | 0.16246 | 0.16246 | 0.0 | 1.70 Comm | 0.1849 | 0.1849 | 0.1849 | 0.0 | 1.93 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.04151 | 0.04151 | 0.04151 | 0.0 | 0.43 Other | | 0.4535 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 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 : 112044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112044 -348.39743 -348.39743 -13.267905 83.782059 -71.001675 -52.584098 -348.39743 0 112100 -348.39745 -348.39745 0.19347096 0.67222066 0.60135995 -0.69316774 -348.39745 0 112200 -348.39745 -348.39745 0.3016831 0.46744818 0.4520993 -0.014498181 -348.39745 0 112300 -348.39745 -348.39745 0.2115488 0.47060293 0.047066477 0.11697699 -348.39745 0 112400 -348.39745 -348.39745 -2.1657863 -1.6733499 -3.1446605 -1.6793484 -348.39745 0 112500 -348.39745 -348.39745 -0.060915844 -0.10625544 -0.11309298 0.03660089 -348.39745 0 112600 -348.39745 -348.39745 -0.0066355592 -0.0059646752 -0.0070434568 -0.0068985456 -348.39745 0 112700 -348.39745 -348.39745 -0.0010171713 -0.0010012457 -0.00043440555 -0.0016158626 -348.39745 0 112800 -348.39745 -348.39745 -4.4983576e-08 -9.3217297e-06 1.2843971e-05 -3.657192e-06 -348.39745 0 112858 -348.39745 -348.39745 8.8723239e-09 5.2693642e-09 7.848661e-09 1.3498946e-08 -348.39745 0 Loop time of 28.0389 on 1 procs for 814 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 = -348.397425746 -348.397449373 -348.397449373 Force two-norm initial, final = 0.150199 3.37259e-11 Force max component initial, final = 0.102493 1.65139e-11 Final line search alpha, max atom move = 1 1.65139e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.161 | 26.161 | 26.161 | 0.0 | 93.30 Neigh | 0.20106 | 0.20106 | 0.20106 | 0.0 | 0.72 Comm | 0.55225 | 0.55225 | 0.55225 | 0.0 | 1.97 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 0.01 Other | | 1.123 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52313 ave 52313 max 52313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52313 Ave neighs/atom = 450.974 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 : 112858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112858 -348.40509 -348.40509 -12.588674 84.267975 -72.094534 -49.939464 -348.40509 0 112900 -348.40511 -348.40511 1.1156383 1.033378 1.4747719 0.83876503 -348.40511 0 113000 -348.40511 -348.40511 -0.21824607 -0.38113516 -0.31655727 0.042954227 -348.40511 0 113094 -348.40511 -348.40511 0.03764093 0.056964864 0.017913226 0.0380447 -348.40511 0 Loop time of 8.32688 on 1 procs for 236 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 = -348.405088604 -348.405110645 -348.405110645 Force two-norm initial, final = 0.149917 0.000107009 Force max component initial, final = 0.103086 6.96809e-05 Final line search alpha, max atom move = 1 6.96809e-05 Iterations, force evaluations = 236 472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5243 | 7.5243 | 7.5243 | 0.0 | 90.36 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 2.20 Comm | 0.17122 | 0.17122 | 0.17122 | 0.0 | 2.06 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.01 Other | | 0.4473 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52313 ave 52313 max 52313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52313 Ave neighs/atom = 450.974 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 : 113094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113094 -348.41231 -348.41231 -11.807996 84.65779 -73.096178 -46.985601 -348.41231 0 113100 -348.41232 -348.41232 -8.3191302 -0.61008329 -10.664628 -13.682679 -348.41232 0 113200 -348.41233 -348.41233 -1.4828859 -1.4238001 -0.38238021 -2.6424775 -348.41233 0 113300 -348.41233 -348.41233 0.02903171 0.36660946 -0.065464644 -0.21404969 -348.41233 0 113400 -348.41233 -348.41233 0.2038289 0.030389307 0.20671535 0.37438206 -348.41233 0 113500 -348.41233 -348.41233 0.0049677424 0.0021926685 0.0027470175 0.0099635411 -348.41233 0 113600 -348.41233 -348.41233 0.0039364216 -0.0055922908 0.0064690079 0.010932548 -348.41233 0 113700 -348.41233 -348.41233 0.0051374853 0.00808574 0.002867068 0.004459648 -348.41233 0 113800 -348.41233 -348.41233 0.0013249085 0.0013658821 0.0012776962 0.0013311472 -348.41233 0 113890 -348.41233 -348.41233 -8.1202886e-09 -1.0850977e-08 -1.5989496e-08 2.4796076e-09 -348.41233 0 Loop time of 27.3953 on 1 procs for 796 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 = -348.412306664 -348.412326993 -348.412326993 Force two-norm initial, final = 0.149415 4.07247e-11 Force max component initial, final = 0.103562 1.95607e-11 Final line search alpha, max atom move = 1 1.95607e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.702 | 25.702 | 25.702 | 0.0 | 93.82 Neigh | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.50 Comm | 0.45242 | 0.45242 | 0.45242 | 0.0 | 1.65 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0018623 | 0.0018623 | 0.0018623 | 0.0 | 0.01 Other | | 1.103 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52309 ave 52309 max 52309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52309 Ave neighs/atom = 450.94 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113890 -348.41903 -348.41903 -11.027227 84.777519 -74.0522 -43.806999 -348.41903 0 113900 -348.41905 -348.41905 -17.594557 -22.064434 -1.4128819 -29.306357 -348.41905 0 114000 -348.41905 -348.41905 0.62168629 0.30495467 1.8931714 -0.33306716 -348.41905 0 114100 -348.41905 -348.41905 0.48242814 0.39195118 0.83579527 0.21953797 -348.41905 0 114200 -348.41905 -348.41905 0.02235326 0.044049367 0.22177309 -0.19876267 -348.41905 0 114300 -348.41905 -348.41905 0.18785431 0.23440022 0.040038756 0.28912397 -348.41905 0 114400 -348.41905 -348.41905 -0.0019255235 0.014546062 0.036117444 -0.056440077 -348.41905 0 114500 -348.41905 -348.41905 -0.025022141 -0.033721289 -0.033967316 -0.0073778191 -348.41905 0 114600 -348.41905 -348.41905 6.469482e-07 -0.00014332313 0.00016217908 -1.6915103e-05 -348.41905 0 114700 -348.41905 -348.41905 3.2797504e-07 3.0682102e-07 2.8365675e-07 3.9344735e-07 -348.41905 0 114775 -348.41905 -348.41905 6.073025e-08 1.0858347e-08 2.7308283e-08 1.4402412e-07 -348.41905 0 Loop time of 28.9733 on 1 procs for 885 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.419032962 -348.419051547 -348.419051547 Force two-norm initial, final = 0.148646 1.82056e-10 Force max component initial, final = 0.103707 1.76185e-10 Final line search alpha, max atom move = 1 1.76185e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.311 | 27.311 | 27.311 | 0.0 | 94.26 Neigh | 0.077565 | 0.077565 | 0.077565 | 0.0 | 0.27 Comm | 0.31278 | 0.31278 | 0.31278 | 0.0 | 1.08 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0022578 | 0.0022578 | 0.0022578 | 0.0 | 0.01 Other | | 1.269 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 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 : 114775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114775 -348.42522 -348.42522 -10.133525 84.795485 -74.906947 -40.289111 -348.42522 0 114800 -348.42524 -348.42524 7.8584373 11.575456 8.3592165 3.6406393 -348.42524 0 114900 -348.42524 -348.42524 0.050109248 0.012012739 0.1010674 0.037247604 -348.42524 0 115000 -348.42524 -348.42524 -0.088472233 -0.1044373 -0.083216076 -0.077763325 -348.42524 0 115076 -348.42524 -348.42524 0.0014009594 -0.001257541 0.0052009853 0.00025943385 -348.42524 0 Loop time of 9.88451 on 1 procs for 301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.425220575 -348.425237343 -348.425237343 Force two-norm initial, final = 0.147678 7.15706e-06 Force max component initial, final = 0.103728 6.36251e-06 Final line search alpha, max atom move = 1 6.36251e-06 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2497 | 9.2497 | 9.2497 | 0.0 | 93.58 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 1.02 Comm | 0.1048 | 0.1048 | 0.1048 | 0.0 | 1.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.01 Other | | 0.4279 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52310 ave 52310 max 52310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52310 Ave neighs/atom = 450.948 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 : 115076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115076 -348.43082 -348.43082 -9.1633733 84.649655 -75.669901 -36.469874 -348.43082 0 115100 -348.43084 -348.43084 -0.82371569 -0.42055845 -1.1917838 -0.85880478 -348.43084 0 115200 -348.43084 -348.43084 0.25379903 0.38995831 0.41046748 -0.039028684 -348.43084 0 115300 -348.43084 -348.43084 -0.18567524 -0.17123341 -0.091483696 -0.2943086 -348.43084 0 115400 -348.43084 -348.43084 -0.0014382065 0.0089441552 -0.0095924645 -0.0036663103 -348.43084 0 115500 -348.43084 -348.43084 -2.7956792e-07 -7.2273688e-07 2.4474526e-06 -2.5634195e-06 -348.43084 0 115600 -348.43084 -348.43084 -3.2658685e-09 4.5349143e-09 3.817226e-10 -1.4714242e-08 -348.43084 0 115643 -348.43084 -348.43084 1.9805034e-09 2.2449608e-08 -2.8205115e-08 1.1697017e-08 -348.43084 0 Loop time of 18.4672 on 1 procs for 567 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.430822579 -348.430837524 -348.430837524 Force two-norm initial, final = 0.146514 4.70932e-11 Force max component initial, final = 0.103549 3.45038e-11 Final line search alpha, max atom move = 1 3.45038e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.334 | 17.334 | 17.334 | 0.0 | 93.86 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.55 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 1.35 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.01 Other | | 0.7813 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52326 ave 52326 max 52326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52326 Ave neighs/atom = 451.086 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 : 115643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115643 -348.43579 -348.43579 -7.609451 85.529847 -76.324141 -32.034059 -348.43579 0 115700 -348.43581 -348.43581 -0.35108927 0.89408912 -0.76114049 -1.1862164 -348.43581 0 115800 -348.43581 -348.43581 0.10859124 -0.27448122 -0.41279183 1.0130468 -348.43581 0 115900 -348.43581 -348.43581 0.014080836 0.015478066 0.015033961 0.011730482 -348.43581 0 116000 -348.43581 -348.43581 0.0002283252 0.0025498996 0.0029166347 -0.0047815587 -348.43581 0 116100 -348.43581 -348.43581 1.8912021e-09 1.5053913e-08 2.8175069e-09 -1.2197814e-08 -348.43581 0 116193 -348.43581 -348.43581 8.603995e-09 2.9552527e-09 3.3037594e-08 -1.0180862e-08 -348.43581 0 Loop time of 17.9188 on 1 procs for 550 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.435792677 -348.435805877 -348.435805877 Force two-norm initial, final = 0.146105 4.92737e-11 Force max component initial, final = 0.104624 4.04152e-11 Final line search alpha, max atom move = 1 4.04152e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.77 | 16.77 | 16.77 | 0.0 | 93.59 Neigh | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.70 Comm | 0.30441 | 0.30441 | 0.30441 | 0.0 | 1.70 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.01 Other | | 0.7164 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52342 ave 52342 max 52342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52342 Ave neighs/atom = 451.224 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116193 -348.44009 -348.44009 -7.0144321 83.840328 -76.940403 -27.943222 -348.44009 0 116200 -348.4401 -348.4401 1.2807953 2.8916246 0.06109213 0.8896692 -348.4401 0 116300 -348.4401 -348.4401 -0.3181282 -0.27415876 -0.24424825 -0.43597759 -348.4401 0 116400 -348.4401 -348.4401 0.030348187 0.11356409 -0.069627102 0.047107567 -348.4401 0 116500 -348.4401 -348.4401 -0.0052476248 -0.025515608 -0.00051926553 0.010291999 -348.4401 0 116544 -348.4401 -348.4401 -0.0048405539 -0.0034853062 -0.0039923948 -0.0070439608 -348.4401 0 Loop time of 11.4531 on 1 procs for 351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.44008699 -348.440098466 -348.440098466 Force two-norm initial, final = 0.14373 1.49545e-05 Force max component initial, final = 0.102557 8.61653e-06 Final line search alpha, max atom move = 1 8.61653e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.678 | 10.678 | 10.678 | 0.0 | 93.24 Neigh | 0.091294 | 0.091294 | 0.091294 | 0.0 | 0.80 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.44 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.01 Other | | 0.5173 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52350 ave 52350 max 52350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52350 Ave neighs/atom = 451.293 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 : 116544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116544 -348.44366 -348.44366 -5.3215078 84.163856 -76.964854 -23.163526 -348.44366 0 116600 -348.44367 -348.44367 0.33621907 -0.20959274 0.99999044 0.2182595 -348.44367 0 116700 -348.44367 -348.44367 0.51487538 0.86178735 0.48219123 0.20064757 -348.44367 0 116800 -348.44367 -348.44367 -0.011500487 0.066218596 -0.0080330387 -0.092687018 -348.44367 0 116867 -348.44367 -348.44367 -0.0059848313 0.0059849629 -0.0035508997 -0.020388557 -348.44367 0 Loop time of 10.554 on 1 procs for 323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.443659036 -348.443668994 -348.443668994 Force two-norm initial, final = 0.142646 3.41013e-05 Force max component initial, final = 0.102952 2.49401e-05 Final line search alpha, max atom move = 1 2.49401e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8869 | 9.8869 | 9.8869 | 0.0 | 93.68 Neigh | 0.045791 | 0.045791 | 0.045791 | 0.0 | 0.43 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 1.39 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.01 Other | | 0.4737 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52328 ave 52328 max 52328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52328 Ave neighs/atom = 451.103 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116867 -348.44646 -348.44646 -4.5804891 82.362941 -77.842096 -18.262312 -348.44646 0 116900 -348.44647 -348.44647 0.35831914 0.11019952 0.4960562 0.46870169 -348.44647 0 117000 -348.44647 -348.44647 -0.48300027 -0.92923164 -0.01884131 -0.50092786 -348.44647 0 117100 -348.44647 -348.44647 0.038164843 -0.00091345361 0.16514875 -0.049740765 -348.44647 0 117200 -348.44647 -348.44647 -0.0097985039 -0.0044489616 -0.024991508 4.4958395e-05 -348.44647 0 117300 -348.44647 -348.44647 1.1107382e-05 1.422655e-05 1.0508995e-05 8.5865993e-06 -348.44647 0 117400 -348.44647 -348.44647 -5.3151368e-09 -1.2840058e-07 1.5465299e-07 -4.2197819e-08 -348.44647 0 117418 -348.44647 -348.44647 -2.3597352e-08 -4.2911245e-08 -1.2535841e-08 -1.5344969e-08 -348.44647 0 Loop time of 17.8969 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.446464669 -348.446473265 -348.446473265 Force two-norm initial, final = 0.140613 7.32117e-11 Force max component initial, final = 0.100749 5.24868e-11 Final line search alpha, max atom move = 1 5.24868e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 93.51 Neigh | 0.026332 | 0.026332 | 0.026332 | 0.0 | 0.15 Comm | 0.33244 | 0.33244 | 0.33244 | 0.0 | 1.86 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.12 Other | | 0.7814 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52320 ave 52320 max 52320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52320 Ave neighs/atom = 451.034 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 : 117418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117418 -348.44846 -348.44846 -3.246506 81.364962 -78.137305 -12.967175 -348.44846 0 117500 -348.44847 -348.44847 -0.37384064 -0.15966136 -0.34544719 -0.61641336 -348.44847 0 117600 -348.44847 -348.44847 0.023136678 0.0092035654 0.076228658 -0.016022191 -348.44847 0 117700 -348.44847 -348.44847 -0.0029902498 -0.0088464092 -0.0072743633 0.0071500232 -348.44847 0 117800 -348.44847 -348.44847 0.013034706 0.014969688 0.012113161 0.012021269 -348.44847 0 117900 -348.44847 -348.44847 -1.0984782e-08 -2.4951934e-08 -9.0652299e-09 1.0628181e-09 -348.44847 0 117933 -348.44847 -348.44847 -1.1979749e-08 5.8658902e-08 -2.6726521e-08 -6.7871627e-08 -348.44847 0 Loop time of 16.7122 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.448459829 -348.448467331 -348.448467331 Force two-norm initial, final = 0.139024 1.15108e-10 Force max component initial, final = 0.0995275 8.30224e-11 Final line search alpha, max atom move = 1 8.30224e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 94.28 Neigh | 0.0066044 | 0.0066044 | 0.0066044 | 0.0 | 0.04 Comm | 0.19513 | 0.19513 | 0.19513 | 0.0 | 1.17 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.7519 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52320 ave 52320 max 52320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52320 Ave neighs/atom = 451.034 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117933 -348.4496 -348.4496 -1.8569719 80.943564 -77.890827 -8.6236535 -348.4496 0 118000 -348.44961 -348.44961 -0.17366393 -0.36771477 -0.77088434 0.61760733 -348.44961 0 118100 -348.44961 -348.44961 -0.15780321 -0.20623306 -0.17750182 -0.089674756 -348.44961 0 118200 -348.44961 -348.44961 -0.0020083165 -0.0054205559 -0.0026018425 0.0019974489 -348.44961 0 118300 -348.44961 -348.44961 -2.1969203e-08 -6.0249244e-06 6.1716595e-06 -2.1264267e-07 -348.44961 0 118391 -348.44961 -348.44961 3.6402121e-09 3.0486837e-09 2.6369441e-09 5.2350086e-09 -348.44961 0 Loop time of 14.8455 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.449604516 -348.449611254 -348.449611254 Force two-norm initial, final = 0.137887 1.35442e-11 Force max component initial, final = 0.0990117 6.40358e-12 Final line search alpha, max atom move = 1 6.40358e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.916 | 13.916 | 13.916 | 0.0 | 93.74 Neigh | 0.003304 | 0.003304 | 0.003304 | 0.0 | 0.02 Comm | 0.29142 | 0.29142 | 0.29142 | 0.0 | 1.96 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.021444 | 0.021444 | 0.021444 | 0.0 | 0.14 Other | | 0.6126 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7682 ave 7682 max 7682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52320 ave 52320 max 52320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52320 Ave neighs/atom = 451.034 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 : 118391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118391 -348.44986 -348.44986 -0.40963733 78.521335 -79.073532 -0.67671534 -348.44986 0 118400 -348.44987 -348.44987 -1.0744968 -1.3725772 -1.0371216 -0.81379165 -348.44987 0 118500 -348.44987 -348.44987 -0.025866946 -0.099812813 0.097468914 -0.075256938 -348.44987 0 118600 -348.44987 -348.44987 0.03170697 -0.038138327 0.01534374 0.1179155 -348.44987 0 118700 -348.44987 -348.44987 -0.0044625645 0.0023084579 -0.019522796 0.0038266443 -348.44987 0 118800 -348.44987 -348.44987 0.0074949009 0.011282377 0.0025776133 0.0086247125 -348.44987 0 118900 -348.44987 -348.44987 -2.0794732e-06 2.7521635e-05 -9.881105e-05 6.5050995e-05 -348.44987 0 119000 -348.44987 -348.44987 -1.3966667e-05 -2.1928136e-05 -2.0175333e-05 2.0346722e-07 -348.44987 0 119100 -348.44987 -348.44987 1.3685024e-07 6.4783151e-06 -4.7552468e-06 -1.3125175e-06 -348.44987 0 119139 -348.44987 -348.44987 -3.5124182e-08 -2.0490004e-06 1.441691e-06 5.0193678e-07 -348.44987 0 Loop time of 24.263 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.449860826 -348.449867134 -348.449867134 Force two-norm initial, final = 0.136367 3.1552e-09 Force max component initial, final = 0.096724 2.50622e-09 Final line search alpha, max atom move = 1 2.50622e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.98 | 22.98 | 22.98 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34097 | 0.34097 | 0.34097 | 0.0 | 1.41 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0018377 | 0.0018377 | 0.0018377 | 0.0 | 0.01 Other | | 0.9402 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52320 ave 52320 max 52320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52320 Ave neighs/atom = 451.034 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:06:47 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (4.98874 2.88025 136.4) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65166 5.7605 7.05515 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, 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 -346.6989 -346.6989 2776.7266 -1899.0772 -1899.0772 12128.334 -346.6989 0 100 -347.52867 -347.52867 -575.90886 -589.51896 -374.43541 -763.7722 -347.52867 0 200 -347.53748 -347.53748 -160.92078 -38.565022 -121.01917 -323.17816 -347.53748 0 300 -347.53988 -347.53988 -146.17249 -197.21501 62.28726 -303.58972 -347.53988 0 400 -348.21212 -348.21212 28.642373 51.137386 107.75271 -72.962973 -348.21212 0 500 -348.36575 -348.36575 -345.07733 115.34136 162.81409 -1313.3874 -348.36575 0 600 -348.40464 -348.40464 -335.70677 -192.57409 -700.30008 -114.24615 -348.40464 0 700 -348.43281 -348.43281 413.0204 202.03286 284.92249 752.10584 -348.43281 0 800 -348.44752 -348.44752 -139.60333 -90.447036 -224.66064 -103.7023 -348.44752 0 900 -348.45197 -348.45197 -80.462023 37.855819 -127.19318 -152.04871 -348.45197 0 1000 -348.4575 -348.4575 -144.26052 -196.5137 -127.92079 -108.34707 -348.4575 0 1100 -348.45908 -348.45908 -109.908 -80.903526 -288.92984 40.109365 -348.45908 0 1200 -348.46045 -348.46045 9.4274889 -21.018301 -11.636894 60.937662 -348.46045 0 1300 -348.46104 -348.46104 -6.7230243 -24.711259 -12.117116 16.659302 -348.46104 0 1400 -348.46138 -348.46138 2.2700915 1.0375541 7.3253149 -1.5525944 -348.46138 0 1500 -348.46151 -348.46151 -1.5907443 1.3414625 -31.403872 25.290177 -348.46151 0 1600 -348.46184 -348.46184 -4.0310461 0.34487125 -6.3155463 -6.1224633 -348.46184 0 1700 -348.46188 -348.46188 -2.6946439 2.0534853 -13.823251 3.6858343 -348.46188 0 1800 -348.46192 -348.46192 9.2728571 5.5536805 6.8830384 15.381853 -348.46192 0 1900 -348.46197 -348.46197 -14.948556 -45.121967 24.610656 -24.334356 -348.46197 0 2000 -348.46199 -348.46199 -0.99002928 -0.55862395 -1.8625251 -0.54893883 -348.46199 0 2100 -348.462 -348.462 -0.7665931 3.8757041 -8.211443 2.0359596 -348.462 0 2200 -348.462 -348.462 0.78637176 2.061633 -0.5594552 0.8569375 -348.462 0 2300 -348.462 -348.462 -2.3790664 0.39446696 -5.3262465 -2.2054198 -348.462 0 2400 -348.462 -348.462 -0.19997437 0.093732067 -0.59338141 -0.10027377 -348.462 0 2500 -348.462 -348.462 -0.42911394 -0.27029545 -0.25527933 -0.76176704 -348.462 0 2600 -348.462 -348.462 -0.071797862 -0.081141712 -0.13294641 -0.0013054649 -348.462 0 2700 -348.462 -348.462 -0.28709177 -0.36557117 -0.18739328 -0.30831087 -348.462 0 2791 -348.462 -348.462 0.025024662 0.034348596 0.037996054 0.0027293352 -348.462 0 Loop time of 103.235 on 1 procs for 2791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.698901304 -348.461998707 -348.461998707 Force two-norm initial, final = 16.456 8.20464e-05 Force max component initial, final = 14.8363 4.63387e-05 Final line search alpha, max atom move = 1 4.63387e-05 Iterations, force evaluations = 2791 5578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.019 | 86.019 | 86.019 | 0.0 | 83.32 Neigh | 10.977 | 10.977 | 10.977 | 0.0 | 10.63 Comm | 2.2441 | 2.2441 | 2.2441 | 0.0 | 2.17 Output | 0.017649 | 0.017649 | 0.017649 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.977 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 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 = 1221 Dangerous builds = 750 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -346.67084 -346.67084 2803.8106 2445.0208 -6181.7023 12148.113 -346.67084 0 2800 -347.34772 -347.34772 -2380.9883 -1508.3989 -1418.6724 -4215.8936 -347.34772 0 2900 -348.17216 -348.17216 -61.484945 377.97726 -786.70535 224.27325 -348.17216 0 3000 -348.36691 -348.36691 -129.1623 -185.93025 217.41146 -418.96812 -348.36691 0 3100 -348.43184 -348.43184 94.896129 55.697396 109.76532 119.22567 -348.43184 0 3200 -348.44284 -348.44284 38.645129 15.280196 63.95409 36.701101 -348.44284 0 3300 -348.44546 -348.44546 9.897728 4.2046481 21.006285 4.4822508 -348.44546 0 3400 -348.44624 -348.44624 -1.7122114 0.68547162 1.7964425 -7.6185484 -348.44624 0 3500 -348.44658 -348.44658 -35.549472 -10.037594 -37.083844 -59.526977 -348.44658 0 3600 -348.44684 -348.44684 -17.049651 -21.30043 -25.840757 -4.0077664 -348.44684 0 3700 -348.44719 -348.44719 4.1671694 0.54852142 -5.0238442 16.976831 -348.44719 0 3800 -348.4472 -348.4472 0.49286852 1.3976354 -1.2855343 1.3665045 -348.4472 0 3900 -348.44721 -348.44721 0.55986091 0.42610774 0.72224647 0.53122852 -348.44721 0 4000 -348.44721 -348.44721 0.7146841 0.71093442 0.79169809 0.64141978 -348.44721 0 4100 -348.44721 -348.44721 0.61361782 1.7152609 -0.96072147 1.086314 -348.44721 0 4200 -348.44722 -348.44722 0.74316467 0.60948814 0.43474791 1.185258 -348.44722 0 4300 -348.44722 -348.44722 0.11602799 1.2354236 -0.21907175 -0.66826785 -348.44722 0 4400 -348.44722 -348.44722 -0.69625066 -0.80056204 0.17065779 -1.4588477 -348.44722 0 4500 -348.44722 -348.44722 0.43811738 0.045872614 0.33762716 0.93085236 -348.44722 0 4600 -348.44722 -348.44722 0.73275515 1.0800982 0.95230387 0.16586336 -348.44722 0 4700 -348.44722 -348.44722 -0.026438276 -0.0025626966 -0.16626156 0.089509431 -348.44722 0 4800 -348.44722 -348.44722 -0.20808993 -0.067297409 -0.2175839 -0.33938848 -348.44722 0 4900 -348.44722 -348.44722 0.002046897 0.0011932966 0.0066501074 -0.0017027129 -348.44722 0 5000 -348.44722 -348.44722 0.038209579 0.029573893 0.087861256 -0.0028064112 -348.44722 0 5100 -348.44722 -348.44722 0.022439822 0.027052354 0.053847862 -0.01358075 -348.44722 0 5200 -348.44722 -348.44722 -0.0079202955 -0.0049848162 0.011684152 -0.030460222 -348.44722 0 5300 -348.44722 -348.44722 -0.0010392206 0.0026835125 -0.002412014 -0.0033891604 -348.44722 0 5386 -348.44722 -348.44722 -0.02710732 -0.034665828 -0.022799829 -0.023856302 -348.44722 0 Loop time of 90.4045 on 1 procs for 2595 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.670841981 -348.447217913 -348.447217913 Force two-norm initial, final = 18.0379 6.04682e-05 Force max component initial, final = 14.8592 4.22764e-05 Final line search alpha, max atom move = 1 4.22764e-05 Iterations, force evaluations = 2595 5187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.171 | 80.171 | 80.171 | 0.0 | 88.68 Neigh | 5.1935 | 5.1935 | 5.1935 | 0.0 | 5.74 Comm | 1.7518 | 1.7518 | 1.7518 | 0.0 | 1.94 Output | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.287 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 601 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5386 -348.10378 -348.10378 564.67471 -3070.4765 2538.3715 2226.1291 -348.10378 0 5400 -348.13492 -348.13492 -130.38107 25.010328 -337.5784 -78.575122 -348.13492 0 5500 -348.13879 -348.13879 -73.360172 -110.64468 -81.446662 -27.989169 -348.13879 0 5600 -348.13884 -348.13884 6.5700012 5.1932681 7.4490863 7.0676492 -348.13884 0 5700 -348.13884 -348.13884 6.6296613 13.749028 6.9635159 -0.82356041 -348.13884 0 5800 -348.13885 -348.13885 -0.23584059 1.2300445 0.23679104 -2.1743573 -348.13885 0 5900 -348.13885 -348.13885 0.51737304 0.48522984 2.3443001 -1.2774109 -348.13885 0 6000 -348.13885 -348.13885 -0.056113583 0.073825235 0.3156932 -0.55785918 -348.13885 0 6100 -348.13885 -348.13885 0.016635751 0.026980008 0.005427731 0.017499513 -348.13885 0 6200 -348.13885 -348.13885 0.0013985438 0.0022112152 -0.0026738597 0.0046582759 -348.13885 0 6220 -348.13885 -348.13885 0.00018939869 0.00037136713 0.0012232944 -0.0010264654 -348.13885 0 Loop time of 29.8043 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.103779241 -348.138848177 -348.138848177 Force two-norm initial, final = 5.64252 2.0708e-06 Force max component initial, final = 3.75589 1.4948e-06 Final line search alpha, max atom move = 1 1.4948e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.773 | 25.773 | 25.773 | 0.0 | 86.47 Neigh | 2.0605 | 2.0605 | 2.0605 | 0.0 | 6.91 Comm | 0.67604 | 0.67604 | 0.67604 | 0.0 | 2.27 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.01 Other | | 1.293 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 234 Dangerous builds = 135 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6220 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6220 -348.13869 -348.13869 0.30625319 -0.98457845 0.77865802 1.12468 -348.13869 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 6220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6220 -348.13869 -348.13869 0.30625319 -0.98457845 0.77865802 1.12468 -348.13869 0 6300 -348.13869 -348.13869 -0.029423792 -0.070006638 0.00057793436 -0.018842672 -348.13869 0 6400 -348.13869 -348.13869 0.00096851085 -0.025316214 -0.053572771 0.081794518 -348.13869 0 6500 -348.13869 -348.13869 0.00046753014 -0.0010617685 0.00090618651 0.0015581724 -348.13869 0 6600 -348.13869 -348.13869 4.4911806e-05 0.00015138761 0.00013428613 -0.00015093832 -348.13869 0 6700 -348.13869 -348.13869 1.2070023e-08 1.0767258e-07 -5.8193399e-09 -6.5643172e-08 -348.13869 0 6761 -348.13869 -348.13869 4.4432909e-09 2.1261482e-09 1.7339675e-08 -6.1359504e-09 -348.13869 0 Loop time of 17.4635 on 1 procs for 541 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138685577 -348.138685638 -348.138685638 Force two-norm initial, final = 0.00234272 3.35162e-11 Force max component initial, final = 0.00137642 2.12209e-11 Final line search alpha, max atom move = 1 2.12209e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25872 | 0.25872 | 0.25872 | 0.0 | 1.48 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.6571 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6761 -348.13865 -348.13865 0.097390202 -0.23939189 0.2315333 0.3000292 -348.13865 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 6761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6761 -348.13865 -348.13865 0.097390202 -0.23939189 0.2315333 0.3000292 -348.13865 0 6800 -348.13865 -348.13865 -0.021750946 -0.21056757 -0.20045336 0.34576809 -348.13865 0 6900 -348.13865 -348.13865 -0.008640308 0.024203737 0.034683992 -0.084808653 -348.13865 0 7000 -348.13865 -348.13865 0.0024474587 0.0043361076 0.0031634375 -0.00015716902 -348.13865 0 7100 -348.13865 -348.13865 8.4736896e-05 6.072508e-05 7.1149423e-05 0.00012233618 -348.13865 0 7200 -348.13865 -348.13865 3.6303433e-09 1.6487842e-09 1.2821509e-08 -3.5792631e-09 -348.13865 0 7294 -348.13865 -348.13865 -3.3865931e-09 -4.6104758e-09 -3.1244297e-09 -2.4248739e-09 -348.13865 0 Loop time of 17.4234 on 1 procs for 533 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138646796 -348.138646849 -348.138646849 Force two-norm initial, final = 0.00117362 8.71689e-12 Force max component initial, final = 0.000405776 5.64246e-12 Final line search alpha, max atom move = 1 5.64246e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25358 | 0.25358 | 0.25358 | 0.0 | 1.46 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.7103 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7294 -348.13873 -348.13873 0.39866645 1.7129411 -0.3143541 -0.20258762 -348.13873 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 7294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7294 -348.13873 -348.13873 0.39866645 1.7129411 -0.3143541 -0.20258762 -348.13873 0 7300 -348.13873 -348.13873 -0.25420594 -0.50285207 -0.1849015 -0.074864235 -348.13873 0 7400 -348.13873 -348.13873 0.067675892 0.016664232 -0.0041852659 0.19054871 -348.13873 0 7422 -348.13873 -348.13873 -0.045645314 0.0030165292 -0.034424537 -0.10552793 -348.13873 0 Loop time of 4.15599 on 1 procs for 128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138732594 -348.13873264 -348.13873264 Force two-norm initial, final = 0.00237311 0.000152323 Force max component initial, final = 0.00209636 0.000129149 Final line search alpha, max atom move = 1 0.000129149 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8531 | 3.8531 | 3.8531 | 0.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051658 | 0.051658 | 0.051658 | 0.0 | 1.24 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Other | | 0.2509 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7422 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7422 -348.13867 -348.13867 0.038556063 -0.33799549 0.19113671 0.26252698 -348.13867 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7422 -348.13867 -348.13867 0.038556063 -0.33799549 0.19113671 0.26252698 -348.13867 0 7500 -348.13867 -348.13867 -0.023282013 -0.024072479 -0.0045727893 -0.041200771 -348.13867 0 7600 -348.13867 -348.13867 -0.0094817412 0.00079927695 -0.010150825 -0.019093676 -348.13867 0 7700 -348.13867 -348.13867 -0.0010476148 -0.00078765584 0.00027487265 -0.0026300613 -348.13867 0 7800 -348.13867 -348.13867 2.1606956e-08 3.9036989e-07 8.966049e-07 -1.2221539e-06 -348.13867 0 7854 -348.13867 -348.13867 -3.1102413e-10 -6.8113259e-11 -3.7243259e-09 2.8593667e-09 -348.13867 0 Loop time of 14.0314 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138673998 -348.138674011 -348.138674011 Force two-norm initial, final = 0.000764978 3.42709e-11 Force max component initial, final = 0.000413651 7.18763e-12 Final line search alpha, max atom move = 1 7.18763e-12 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.212 | 13.212 | 13.212 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.08 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.15 Other | | 0.6464 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7854 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7854 -348.13865 -348.13865 -0.4827693 -1.3723353 0.089100706 -0.16507333 -348.13865 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 7854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7854 -348.13865 -348.13865 -0.4827693 -1.3723353 0.089100706 -0.16507333 -348.13865 0 7900 -348.13865 -348.13865 -0.0073790371 -0.038714529 0.047216094 -0.030638676 -348.13865 0 8000 -348.13865 -348.13865 -0.015900399 -0.025103355 0.0018555141 -0.024453355 -348.13865 0 8100 -348.13865 -348.13865 -0.014464234 -0.035718612 -0.0065491787 -0.0011249121 -348.13865 0 8107 -348.13865 -348.13865 0.00027092218 -0.035502454 0.016897838 0.019417382 -348.13865 0 Loop time of 8.22726 on 1 procs for 253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138646838 -348.138646849 -348.138646849 Force two-norm initial, final = 0.00176404 5.89567e-05 Force max component initial, final = 0.00167951 4.34492e-05 Final line search alpha, max atom move = 1 4.34492e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6546 | 7.6546 | 7.6546 | 0.0 | 93.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095008 | 0.095008 | 0.095008 | 0.0 | 1.15 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.01 Other | | 0.4769 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8107 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8107 -348.13865 -348.13865 -0.022277554 -0.0092244033 -0.030458601 -0.027149659 -348.13865 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 8107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8107 -348.13865 -348.13865 -0.022277554 -0.0092244033 -0.030458601 -0.027149659 -348.13865 0 8200 -348.13865 -348.13865 -0.0023503009 0.0040432532 0.0057284217 -0.016822578 -348.13865 0 8300 -348.13865 -348.13865 0.0030614038 0.0020146349 0.0011316513 0.0060379253 -348.13865 0 8400 -348.13865 -348.13865 -0.0021646892 -0.0022752445 -0.0017997034 -0.0024191197 -348.13865 0 8500 -348.13865 -348.13865 1.4103393e-07 6.1274065e-07 -5.3425876e-07 3.4461989e-07 -348.13865 0 8600 -348.13865 -348.13865 -2.7187653e-08 -2.9076208e-08 -2.4179432e-08 -2.8307319e-08 -348.13865 0 8629 -348.13865 -348.13865 7.5448664e-10 -1.3833592e-09 -1.0095039e-10 3.7477695e-09 -348.13865 0 Loop time of 16.9375 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 = -348.138650758 -348.138650771 -348.138650771 Force two-norm initial, final = 0.000523108 5.91618e-12 Force max component initial, final = 0.000190944 4.58665e-12 Final line search alpha, max atom move = 1 4.58665e-12 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 93.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3339 | 0.3339 | 0.3339 | 0.0 | 1.97 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.717 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -348.13864 -348.13864 0.017811226 -0.036493942 0.040780999 0.049146622 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 8629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8629 -348.13864 -348.13864 0.017811226 -0.036493942 0.040780999 0.049146622 -348.13864 0 8700 -348.13864 -348.13864 -0.00092354551 -0.0075642973 -0.00062284927 0.0054165101 -348.13864 0 8800 -348.13864 -348.13864 0.00094940828 -0.0027184722 0.0050330734 0.00053362363 -348.13864 0 8850 -348.13864 -348.13864 -0.0012450563 5.1110273e-05 -0.0027037048 -0.0010825744 -348.13864 0 Loop time of 7.13323 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644939 -348.138644942 -348.138644942 Force two-norm initial, final = 0.000273725 3.74362e-06 Force max component initial, final = 9.81483e-05 3.30889e-06 Final line search alpha, max atom move = 1 3.30889e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6527 | 6.6527 | 6.6527 | 0.0 | 93.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 2.15 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.01 Other | | 0.3265 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8850 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8850 -348.13865 -348.13865 0.0035209604 0.010155913 0.0039588135 -0.0035518458 -348.13865 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 8850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8850 -348.13865 -348.13865 0.0035209604 0.010155913 0.0039588135 -0.0035518458 -348.13865 0 8900 -348.13865 -348.13865 0.011808069 0.017700013 0.013952441 0.0037717539 -348.13865 0 9000 -348.13865 -348.13865 0.002563996 0.0038865626 0.0016997386 0.0021056868 -348.13865 0 9100 -348.13865 -348.13865 0.00029230781 8.3782587e-05 0.00038406683 0.00040907402 -348.13865 0 9200 -348.13865 -348.13865 5.3732007e-05 8.0309538e-06 2.2772993e-05 0.00013039207 -348.13865 0 9300 -348.13865 -348.13865 -3.239756e-08 -6.2598174e-09 -7.2456223e-08 -1.8476638e-08 -348.13865 0 9319 -348.13865 -348.13865 -1.216429e-08 3.1357116e-09 -2.9120468e-08 -1.0508115e-08 -348.13865 0 Loop time of 15.3066 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138646846 -348.138646849 -348.138646849 Force two-norm initial, final = 0.00025824 5.29093e-11 Force max component initial, final = 9.16514e-05 3.56386e-11 Final line search alpha, max atom move = 1 3.56386e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.475 | 14.475 | 14.475 | 0.0 | 94.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19924 | 0.19924 | 0.19924 | 0.0 | 1.30 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.6314 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319 -348.13864 -348.13864 -0.00074883737 -0.010890824 0.00094417359 0.007700138 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 9319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9319 -348.13864 -348.13864 -0.00074883737 -0.010890824 0.00094417359 0.007700138 -348.13864 0 9400 -348.13864 -348.13864 0.0051858293 0.0045842446 0.0132452 -0.0022719567 -348.13864 0 9500 -348.13864 -348.13864 -1.8819854e-05 -2.6628576e-05 -2.5836855e-05 -3.9941309e-06 -348.13864 0 9600 -348.13864 -348.13864 6.5979066e-08 3.2918469e-08 9.5741474e-08 6.9277254e-08 -348.13864 0 9657 -348.13864 -348.13864 9.6526353e-09 2.3975942e-08 -3.025198e-09 8.0071622e-09 -348.13864 0 Loop time of 11.0193 on 1 procs for 338 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644928 -348.138644929 -348.138644929 Force two-norm initial, final = 0.000129916 4.95097e-11 Force max component initial, final = 4.61642e-05 2.93426e-11 Final line search alpha, max atom move = 1 2.93426e-11 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.398 | 10.398 | 10.398 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 1.78 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.01 Other | | 0.4245 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9657 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9657 -348.13864 -348.13864 -0.0040101427 0.00075885608 -0.0075854113 -0.0052038728 -348.13864 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 9657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9657 -348.13864 -348.13864 -0.0040101427 0.00075885608 -0.0075854113 -0.0052038728 -348.13864 0 9700 -348.13864 -348.13864 -0.00036307312 0.0014629483 -0.0029255139 0.00037334622 -348.13864 0 9800 -348.13864 -348.13864 0.00030218549 -5.9429944e-05 0.00076264971 0.0002033367 -348.13864 0 9860 -348.13864 -348.13864 1.1876602e-06 1.9707006e-06 1.0746925e-06 5.1758757e-07 -348.13864 0 Loop time of 6.65939 on 1 procs for 203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644941 -348.138644942 -348.138644942 Force two-norm initial, final = 0.000129397 7.79158e-09 Force max component initial, final = 4.66054e-05 2.41181e-09 Final line search alpha, max atom move = 1 2.41181e-09 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2575 | 6.2575 | 6.2575 | 0.0 | 93.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 2.04 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.31 Other | | 0.2451 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9860 -348.13864 -348.13864 0.00241481 -0.001837056 0.0048626468 0.0042188392 -348.13864 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 9860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9860 -348.13864 -348.13864 0.00241481 -0.001837056 0.0048626468 0.0042188392 -348.13864 0 9900 -348.13864 -348.13864 -0.0022228507 0.00065077046 -0.0014492702 -0.0058700524 -348.13864 0 10000 -348.13864 -348.13864 -3.0228146e-06 -3.9042925e-06 -5.3486181e-06 1.8446669e-07 -348.13864 0 10100 -348.13864 -348.13864 -2.2263241e-07 -2.32583e-07 -2.0308322e-07 -2.32231e-07 -348.13864 0 10135 -348.13864 -348.13864 1.3309413e-08 4.3516732e-09 2.0550745e-08 1.502582e-08 -348.13864 0 Loop time of 8.95549 on 1 procs for 275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644693 -348.138644694 -348.138644694 Force two-norm initial, final = 6.4988e-05 3.84471e-11 Force max component initial, final = 2.35095e-05 2.51507e-11 Final line search alpha, max atom move = 1 2.51507e-11 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3839 | 8.3839 | 8.3839 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1049 | 0.1049 | 0.1049 | 0.0 | 1.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01 Other | | 0.4659 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10135 -348.13864 -348.13864 0.0015983055 0.0010733958 0.00272919 0.00099233073 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 10135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10135 -348.13864 -348.13864 0.0015983055 0.0010733958 0.00272919 0.00099233073 -348.13864 0 10200 -348.13864 -348.13864 -0.001959589 0.0018404748 -0.010191699 0.0024724567 -348.13864 0 10300 -348.13864 -348.13864 0.00014071768 0.00032128245 0.0024085039 -0.0023076333 -348.13864 0 10400 -348.13864 -348.13864 5.9375536e-05 -6.4778698e-05 -7.4176071e-05 0.00031708138 -348.13864 0 10439 -348.13864 -348.13864 -2.0931766e-05 -0.00027430525 -0.00019097409 0.00040248404 -348.13864 0 Loop time of 9.95373 on 1 procs for 304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644928 -348.138644929 -348.138644929 Force two-norm initial, final = 6.45525e-05 6.86676e-07 Force max component initial, final = 2.30976e-05 4.92574e-07 Final line search alpha, max atom move = 1 4.92574e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4242 | 9.4242 | 9.4242 | 0.0 | 94.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14435 | 0.14435 | 0.14435 | 0.0 | 1.45 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.3844 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10439 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10439 -348.13864 -348.13864 -0.00071794066 -0.001175906 -0.0012883401 0.00031042407 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 10439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10439 -348.13864 -348.13864 -0.00071794066 -0.001175906 -0.0012883401 0.00031042407 -348.13864 0 10500 -348.13864 -348.13864 0.00078299044 0.00023139845 0.0052373473 -0.0031197745 -348.13864 0 10600 -348.13864 -348.13864 1.4472024e-07 5.700721e-06 -3.8413482e-06 -1.4252121e-06 -348.13864 0 10700 -348.13864 -348.13864 8.8892464e-09 8.4641033e-09 1.7231574e-08 9.7206216e-10 -348.13864 0 10763 -348.13864 -348.13864 -1.202856e-08 -1.5592349e-08 -1.0274944e-08 -1.0218388e-08 -348.13864 0 Loop time of 10.5447 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644751 -348.138644751 -348.138644751 Force two-norm initial, final = 3.22896e-05 3.36393e-11 Force max component initial, final = 1.15058e-05 1.90825e-11 Final line search alpha, max atom move = 1 1.90825e-11 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9197 | 9.9197 | 9.9197 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16618 | 0.16618 | 0.16618 | 0.0 | 1.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.041467 | 0.041467 | 0.041467 | 0.0 | 0.39 Other | | 0.4173 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10763 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -348.13864 -348.13864 -0.0009008544 -0.00017350928 -0.001630479 -0.0008985749 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 10763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10763 -348.13864 -348.13864 -0.0009008544 -0.00017350928 -0.001630479 -0.0008985749 -348.13864 0 10800 -348.13864 -348.13864 0.002723376 0.0010962236 0.0013644381 0.0057094664 -348.13864 0 10863 -348.13864 -348.13864 -2.4670159e-06 1.2060852e-05 3.9007205e-05 -5.8469105e-05 -348.13864 0 Loop time of 3.27404 on 1 procs for 100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644694 -348.138644694 -348.138644694 Force two-norm initial, final = 3.2304e-05 8.78199e-08 Force max component initial, final = 1.16001e-05 7.15565e-08 Final line search alpha, max atom move = 1 7.15565e-08 Iterations, force evaluations = 100 200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.049 | 3.049 | 3.049 | 0.0 | 93.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029039 | 0.029039 | 0.029039 | 0.0 | 0.89 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.63 Other | | 0.1754 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10863 -348.13864 -348.13864 -0.0011071416 0.00056667127 -0.0021245613 -0.0017635349 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 10863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10863 -348.13864 -348.13864 -0.0011071416 0.00056667127 -0.0021245613 -0.0017635349 -348.13864 0 10900 -348.13864 -348.13864 -0.0012484481 -0.0075218975 0.00086904729 0.0029075058 -348.13864 0 10971 -348.13864 -348.13864 2.9246682e-06 -0.00021032499 0.00041499587 -0.00019589687 -348.13864 0 Loop time of 3.51705 on 1 procs for 108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644757 -348.138644757 -348.138644757 Force two-norm initial, final = 3.24165e-05 7.86483e-07 Force max component initial, final = 1.17039e-05 5.07886e-07 Final line search alpha, max atom move = 1 5.07886e-07 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3028 | 3.3028 | 3.3028 | 0.0 | 93.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029583 | 0.029583 | 0.029583 | 0.0 | 0.84 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Other | | 0.1844 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971 -348.13864 -348.13864 0.00058079639 -0.00057885666 0.0015635852 0.00075766061 -348.13864 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 10971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10971 -348.13864 -348.13864 0.00058079639 -0.00057885666 0.0015635852 0.00075766061 -348.13864 0 11000 -348.13864 -348.13864 -0.0020835727 0.0014209607 -0.0041110999 -0.003560579 -348.13864 0 11100 -348.13864 -348.13864 -6.2553017e-09 -3.4736269e-08 -4.0236371e-08 5.6206735e-08 -348.13864 0 11102 -348.13864 -348.13864 -1.9241604e-07 -1.0187246e-06 6.9456177e-07 -2.5308527e-07 -348.13864 0 Loop time of 4.25198 on 1 procs for 131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13864471 -348.13864471 -348.13864471 Force two-norm initial, final = 1.62787e-05 1.59943e-09 Force max component initial, final = 5.90455e-06 1.24675e-09 Final line search alpha, max atom move = 1 1.24675e-09 Iterations, force evaluations = 131 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0416 | 4.0416 | 4.0416 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027527 | 0.027527 | 0.027527 | 0.0 | 0.65 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Other | | 0.1825 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11102 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11102 -348.13864 -348.13864 0.00052672103 -0.00018752374 0.0010160084 0.00075167842 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11102 -348.13864 -348.13864 0.00052672103 -0.00018752374 0.0010160084 0.00075167842 -348.13864 0 11200 -348.13864 -348.13864 1.7813493e-07 7.227291e-07 -8.4561206e-07 6.5728774e-07 -348.13864 0 11212 -348.13864 -348.13864 -1.0635438e-06 -9.1625112e-07 -9.181366e-07 -1.3562436e-06 -348.13864 0 Loop time of 3.55236 on 1 procs for 110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644694 -348.138644694 -348.138644694 Force two-norm initial, final = 1.61894e-05 2.70895e-09 Force max component initial, final = 5.83862e-06 1.65982e-09 Final line search alpha, max atom move = 1 1.65982e-09 Iterations, force evaluations = 110 220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4148 | 3.4148 | 3.4148 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070415 | 0.070415 | 0.070415 | 0.0 | 1.98 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Other | | 0.0669 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11212 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11212 -348.13864 -348.13864 0.00047489177 -5.3949458e-06 0.00088112049 0.00054894977 -348.13864 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11212 -348.13864 -348.13864 0.00047489177 -5.3949458e-06 0.00088112049 0.00054894977 -348.13864 0 11300 -348.13864 -348.13864 5.2549689e-08 7.133799e-08 2.803933e-07 -1.9408222e-07 -348.13864 0 11400 -348.13864 -348.13864 7.4994844e-09 3.7427127e-09 9.2249524e-09 9.5307882e-09 -348.13864 0 11500 -348.13864 -348.13864 1.3221255e-09 -5.9808396e-09 -4.2843983e-10 1.0375656e-08 -348.13864 0 11525 -348.13864 -348.13864 -4.3724101e-09 -1.1863685e-08 4.5144498e-09 -5.7679948e-09 -348.13864 0 Loop time of 10.0734 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644707 -348.138644707 -348.138644707 Force two-norm initial, final = 1.61622e-05 1.72098e-11 Force max component initial, final = 5.81303e-06 1.45192e-11 Final line search alpha, max atom move = 1 1.45192e-11 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.498 | 9.498 | 9.498 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14481 | 0.14481 | 0.14481 | 0.0 | 1.44 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.01 Other | | 0.4297 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11525 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11525 -348.13864 -348.13864 -0.00023159846 -2.0578882e-05 -0.00042431365 -0.00024990285 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11525 -348.13864 -348.13864 -0.00023159846 -2.0578882e-05 -0.00042431365 -0.00024990285 -348.13864 0 11600 -348.13864 -348.13864 1.1174976e-05 3.5971656e-05 2.9842817e-05 -3.2289546e-05 -348.13864 0 11696 -348.13864 -348.13864 7.9289354e-09 1.091483e-08 2.601089e-09 1.0270887e-08 -348.13864 0 Loop time of 5.60292 on 1 procs for 171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644697 -348.138644697 -348.138644697 Force two-norm initial, final = 8.07844e-06 4.72284e-11 Force max component initial, final = 2.90324e-06 1.33579e-11 Final line search alpha, max atom move = 1 1.33579e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3103 | 5.3103 | 5.3103 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075642 | 0.075642 | 0.075642 | 0.0 | 1.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.01 Other | | 0.2165 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11696 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11696 -348.13864 -348.13864 -0.00024432577 2.4950433e-05 -0.00045763437 -0.00030029338 -348.13864 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11696 -348.13864 -348.13864 -0.00024432577 2.4950433e-05 -0.00045763437 -0.00030029338 -348.13864 0 11700 -348.13864 -348.13864 -2.9597182e-05 -0.00064711569 -0.0019223755 0.0024806997 -348.13864 0 11725 -348.13864 -348.13864 2.3182598e-06 -3.3426181e-05 6.0762125e-06 3.4304748e-05 -348.13864 0 Loop time of 0.962775 on 1 procs for 29 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644694 -348.138644694 -348.138644694 Force two-norm initial, final = 8.08413e-06 4.19066e-07 Force max component initial, final = 2.90967e-06 1.09566e-07 Final line search alpha, max atom move = 1 1.09566e-07 Iterations, force evaluations = 29 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87531 | 0.87531 | 0.87531 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 1.97 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Other | | 0.06839 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11725 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11725 -348.13864 -348.13864 -0.00025475442 3.7017896e-05 -0.00048487817 -0.00031640297 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11725 -348.13864 -348.13864 -0.00025475442 3.7017896e-05 -0.00048487817 -0.00031640297 -348.13864 0 11800 -348.13864 -348.13864 4.0683031e-05 5.2787192e-05 4.693657e-05 2.2325331e-05 -348.13864 0 11900 -348.13864 -348.13864 -7.3254306e-08 -1.2169756e-07 -1.7340048e-08 -8.0725309e-08 -348.13864 0 11995 -348.13864 -348.13864 -3.7989796e-09 -6.5518417e-09 -1.4283229e-10 -4.7022649e-09 -348.13864 0 Loop time of 8.74254 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644698 -348.138644698 -348.138644698 Force two-norm initial, final = 8.09638e-06 1.00588e-11 Force max component initial, final = 2.91538e-06 8.01837e-12 Final line search alpha, max atom move = 1 8.01837e-12 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2463 | 8.2463 | 8.2463 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1576 | 0.1576 | 0.1576 | 0.0 | 1.80 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.43 Other | | 0.3013 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11995 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11995 -348.13864 -348.13864 0.00013012883 -4.093104e-05 0.00024965302 0.00018166449 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 11995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11995 -348.13864 -348.13864 0.00013012883 -4.093104e-05 0.00024965302 0.00018166449 -348.13864 0 12000 -348.13864 -348.13864 -3.5317153e-05 4.5000558e-05 -8.4999351e-05 -6.5952666e-05 -348.13864 0 12050 -348.13864 -348.13864 -4.90309e-07 4.2492951e-05 3.0138582e-05 -7.410246e-05 -348.13864 0 Loop time of 1.81499 on 1 procs for 55 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644695 -348.138644695 -348.138644695 Force two-norm initial, final = 4.04639e-06 1.78618e-07 Force max component initial, final = 1.45885e-06 9.06892e-08 Final line search alpha, max atom move = 1 9.06892e-08 Iterations, force evaluations = 55 110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6741 | 1.6741 | 1.6741 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045594 | 0.045594 | 0.045594 | 0.0 | 2.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Other | | 0.09516 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12050 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12050 -348.13864 -348.13864 0.00012645724 1.294496e-05 0.00027146206 9.4964698e-05 -348.13864 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: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 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 : 12050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12050 -348.13864 -348.13864 0.00012645724 1.294496e-05 0.00027146206 9.4964698e-05 -348.13864 0 12100 -348.13864 -348.13864 -1.1185443e-05 -2.7489967e-05 6.1304597e-06 -1.2196822e-05 -348.13864 0 12148 -348.13864 -348.13864 5.3707389e-08 7.5306874e-08 8.1272974e-08 4.542317e-09 -348.13864 0 Loop time of 3.24905 on 1 procs for 98 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.138644694 -348.138644694 -348.138644694 Force two-norm initial, final = 4.04575e-06 2.11432e-10 Force max component initial, final = 1.45708e-06 9.94647e-11 Final line search alpha, max atom move = 1 9.94647e-11 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.049 | 3.049 | 3.049 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077712 | 0.077712 | 0.077712 | 0.0 | 2.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Other | | 0.1221 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52150 ave 52150 max 52150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52150 Ave neighs/atom = 449.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:06:57 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.07329 4.07329 4.07329 Created orthogonal box = (0 0 0) to (4.98874 2.88025 136.4) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.65166 5.7605 7.05515 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 = 12.3491 ghost atom cutoff = 12.3491 binsize = 6.17455, 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 -346.6989 -346.6989 2776.7266 -1899.0772 -1899.0772 12128.334 -346.6989 0 100 -347.52867 -347.52867 -575.90886 -589.51896 -374.43541 -763.7722 -347.52867 0 200 -347.53748 -347.53748 -160.92078 -38.565022 -121.01917 -323.17816 -347.53748 0 300 -347.53988 -347.53988 -146.17249 -197.21501 62.28726 -303.58972 -347.53988 0 400 -348.21212 -348.21212 28.642373 51.137386 107.75271 -72.962973 -348.21212 0 500 -348.36575 -348.36575 -345.07733 115.34136 162.81409 -1313.3874 -348.36575 0 600 -348.40464 -348.40464 -335.70677 -192.57409 -700.30008 -114.24615 -348.40464 0 700 -348.43281 -348.43281 413.0204 202.03286 284.92249 752.10584 -348.43281 0 800 -348.44752 -348.44752 -139.60333 -90.447036 -224.66064 -103.7023 -348.44752 0 900 -348.45197 -348.45197 -80.462023 37.855819 -127.19318 -152.04871 -348.45197 0 1000 -348.4575 -348.4575 -144.26052 -196.5137 -127.92079 -108.34707 -348.4575 0 1100 -348.45908 -348.45908 -109.908 -80.903526 -288.92984 40.109365 -348.45908 0 1200 -348.46045 -348.46045 9.4274889 -21.018301 -11.636894 60.937662 -348.46045 0 1300 -348.46104 -348.46104 -6.7230243 -24.711259 -12.117116 16.659302 -348.46104 0 1400 -348.46138 -348.46138 2.2700915 1.0375541 7.3253149 -1.5525944 -348.46138 0 1500 -348.46151 -348.46151 -1.5907443 1.3414625 -31.403872 25.290177 -348.46151 0 1600 -348.46184 -348.46184 -4.0310461 0.34487125 -6.3155463 -6.1224633 -348.46184 0 1700 -348.46188 -348.46188 -2.6946439 2.0534853 -13.823251 3.6858343 -348.46188 0 1800 -348.46192 -348.46192 9.2728571 5.5536805 6.8830384 15.381853 -348.46192 0 1900 -348.46197 -348.46197 -14.948556 -45.121967 24.610656 -24.334356 -348.46197 0 2000 -348.46199 -348.46199 -0.99002928 -0.55862395 -1.8625251 -0.54893883 -348.46199 0 2100 -348.462 -348.462 -0.7665931 3.8757041 -8.211443 2.0359596 -348.462 0 2200 -348.462 -348.462 0.78637176 2.061633 -0.5594552 0.8569375 -348.462 0 2300 -348.462 -348.462 -2.3790664 0.39446696 -5.3262465 -2.2054198 -348.462 0 2400 -348.462 -348.462 -0.19997437 0.093732067 -0.59338141 -0.10027377 -348.462 0 2500 -348.462 -348.462 -0.42911394 -0.27029545 -0.25527933 -0.76176704 -348.462 0 2600 -348.462 -348.462 -0.071797862 -0.081141712 -0.13294641 -0.0013054649 -348.462 0 2700 -348.462 -348.462 -0.28709177 -0.36557117 -0.18739328 -0.30831087 -348.462 0 2791 -348.462 -348.462 0.025024662 0.034348596 0.037996054 0.0027293352 -348.462 0 Loop time of 102.892 on 1 procs for 2791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.698901304 -348.461998707 -348.461998707 Force two-norm initial, final = 16.456 8.20464e-05 Force max component initial, final = 14.8363 4.63387e-05 Final line search alpha, max atom move = 1 4.63387e-05 Iterations, force evaluations = 2791 5578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.083 | 85.083 | 85.083 | 0.0 | 82.69 Neigh | 11.456 | 11.456 | 11.456 | 0.0 | 11.13 Comm | 2.044 | 2.044 | 2.044 | 0.0 | 1.99 Output | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.307 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 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 = 1221 Dangerous builds = 750 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791 -346.67084 -346.67084 2803.8106 2445.0208 -6181.7023 12148.113 -346.67084 0 2800 -347.34772 -347.34772 -2380.9883 -1508.3989 -1418.6724 -4215.8936 -347.34772 0 2900 -348.17216 -348.17216 -61.484945 377.97726 -786.70535 224.27325 -348.17216 0 3000 -348.36691 -348.36691 -129.1623 -185.93025 217.41146 -418.96812 -348.36691 0 3100 -348.43184 -348.43184 94.896129 55.697396 109.76532 119.22567 -348.43184 0 3200 -348.44284 -348.44284 38.645129 15.280196 63.95409 36.701101 -348.44284 0 3300 -348.44546 -348.44546 9.897728 4.2046481 21.006285 4.4822508 -348.44546 0 3400 -348.44624 -348.44624 -1.7122114 0.68547162 1.7964425 -7.6185484 -348.44624 0 3500 -348.44658 -348.44658 -35.549472 -10.037594 -37.083844 -59.526977 -348.44658 0 3600 -348.44684 -348.44684 -17.049651 -21.30043 -25.840757 -4.0077664 -348.44684 0 3700 -348.44719 -348.44719 4.1671694 0.54852142 -5.0238442 16.976831 -348.44719 0 3800 -348.4472 -348.4472 0.49286852 1.3976354 -1.2855343 1.3665045 -348.4472 0 3900 -348.44721 -348.44721 0.55986091 0.42610774 0.72224647 0.53122852 -348.44721 0 4000 -348.44721 -348.44721 0.7146841 0.71093442 0.79169809 0.64141978 -348.44721 0 4100 -348.44721 -348.44721 0.61361782 1.7152609 -0.96072147 1.086314 -348.44721 0 4200 -348.44722 -348.44722 0.74316467 0.60948814 0.43474791 1.185258 -348.44722 0 4300 -348.44722 -348.44722 0.11602799 1.2354236 -0.21907175 -0.66826785 -348.44722 0 4400 -348.44722 -348.44722 -0.69625066 -0.80056204 0.17065779 -1.4588477 -348.44722 0 4500 -348.44722 -348.44722 0.43811738 0.045872614 0.33762716 0.93085236 -348.44722 0 4600 -348.44722 -348.44722 0.73275515 1.0800982 0.95230387 0.16586336 -348.44722 0 4700 -348.44722 -348.44722 -0.026438276 -0.0025626966 -0.16626156 0.089509431 -348.44722 0 4800 -348.44722 -348.44722 -0.20808993 -0.067297409 -0.2175839 -0.33938848 -348.44722 0 4900 -348.44722 -348.44722 0.002046897 0.0011932966 0.0066501074 -0.0017027129 -348.44722 0 5000 -348.44722 -348.44722 0.038209579 0.029573893 0.087861256 -0.0028064112 -348.44722 0 5100 -348.44722 -348.44722 0.022439822 0.027052354 0.053847862 -0.01358075 -348.44722 0 5200 -348.44722 -348.44722 -0.0079202955 -0.0049848162 0.011684152 -0.030460222 -348.44722 0 5300 -348.44722 -348.44722 -0.0010392206 0.0026835125 -0.002412014 -0.0033891604 -348.44722 0 5386 -348.44722 -348.44722 -0.02710732 -0.034665828 -0.022799829 -0.023856302 -348.44722 0 Loop time of 90.2884 on 1 procs for 2595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -346.670841981 -348.447217913 -348.447217913 Force two-norm initial, final = 18.0379 6.04682e-05 Force max component initial, final = 14.8592 4.22764e-05 Final line search alpha, max atom move = 1 4.22764e-05 Iterations, force evaluations = 2595 5187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.471 | 79.471 | 79.471 | 0.0 | 88.02 Neigh | 5.478 | 5.478 | 5.478 | 0.0 | 6.07 Comm | 1.5627 | 1.5627 | 1.5627 | 0.0 | 1.73 Output | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.776 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 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 = 601 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5386 -348.44937 -348.44937 -4.5033513 8.6111153 -12.998499 -9.1226701 -348.44937 0 5400 -348.44937 -348.44937 0.33259384 0.21818463 0.37393808 0.40565882 -348.44937 0 5500 -348.44937 -348.44937 -0.10728165 -0.26577366 0.10129002 -0.15736131 -348.44937 0 5600 -348.44937 -348.44937 -0.014430455 -0.051107684 -0.0034592028 0.011275521 -348.44937 0 5700 -348.44937 -348.44937 -0.015273718 -0.0025891837 -0.0086186385 -0.034613332 -348.44937 0 5715 -348.44937 -348.44937 0.0037801855 0.0025833738 0.0029254652 0.0058317176 -348.44937 0 Loop time of 11.3809 on 1 procs for 329 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 = -348.449372611 -348.449372935 -348.449372935 Force two-norm initial, final = 0.0221158 1.28128e-05 Force max component initial, final = 0.0159001 7.13351e-06 Final line search alpha, max atom move = 1 7.13351e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.637 | 10.637 | 10.637 | 0.0 | 93.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 1.43 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.00 Modify | 0.022386 | 0.022386 | 0.022386 | 0.0 | 0.20 Other | | 0.5582 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7673 ave 7673 max 7673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52223 ave 52223 max 52223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52223 Ave neighs/atom = 450.198 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5715 -348.10475 -348.10475 567.4192 -3070.0756 2541.7684 2230.5648 -348.10475 0 5800 -348.13963 -348.13963 19.647879 -4.7669134 14.330439 49.380113 -348.13963 0 5900 -348.1399 -348.1399 9.9037808 13.739746 7.7139463 8.2576498 -348.1399 0 6000 -348.13991 -348.13991 -0.45880504 -0.9627038 -0.35657127 -0.057140041 -348.13991 0 6100 -348.13991 -348.13991 -0.18419703 -0.021336448 -0.22101847 -0.31023618 -348.13991 0 6200 -348.13991 -348.13991 -0.078833879 -0.17851724 -0.015464128 -0.042520271 -348.13991 0 6300 -348.13991 -348.13991 0.011670678 -0.023680205 0.051352097 0.0073401412 -348.13991 0 6327 -348.13991 -348.13991 0.038708005 0.05635031 0.066731807 -0.006958102 -348.13991 0 Loop time of 22.3897 on 1 procs for 612 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 = -348.104753358 -348.139905358 -348.139905358 Force two-norm initial, final = 5.64716 0.000116034 Force max component initial, final = 3.75538 8.15423e-05 Final line search alpha, max atom move = 1 8.15423e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.829 | 19.829 | 19.829 | 0.0 | 88.56 Neigh | 1.0921 | 1.0921 | 1.0921 | 0.0 | 4.88 Comm | 0.44886 | 0.44886 | 0.44886 | 0.0 | 2.00 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.017973 | 0.017973 | 0.017973 | 0.0 | 0.08 Other | | 1.002 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6327 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6327 -348.13973 -348.13973 0.32336132 -0.98203768 0.82570652 1.1264151 -348.13973 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 6327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6327 -348.13973 -348.13973 0.32336132 -0.98203768 0.82570652 1.1264151 -348.13973 0 6400 -348.13973 -348.13973 0.017116041 0.063084167 0.12341174 -0.13514778 -348.13973 0 6500 -348.13973 -348.13973 -0.0030699601 -0.0080445515 0.015120087 -0.016285416 -348.13973 0 6600 -348.13973 -348.13973 -0.0034808043 -0.001891918 -0.0068300105 -0.0017204843 -348.13973 0 6674 -348.13973 -348.13973 -4.2880186e-06 -9.5969785e-06 1.5305923e-05 -1.8573e-05 -348.13973 0 Loop time of 11.9661 on 1 procs for 347 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 = -348.139734127 -348.139734186 -348.139734186 Force two-norm initial, final = 0.00236944 8.25007e-08 Force max component initial, final = 0.00137854 2.27302e-08 Final line search alpha, max atom move = 1 2.27302e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 93.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 1.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.041728 | 0.041728 | 0.041728 | 0.0 | 0.35 Other | | 0.598 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6674 -348.13969 -348.13969 -0.18231878 -0.90381816 0.21311748 0.14374435 -348.13969 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 6674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6674 -348.13969 -348.13969 -0.18231878 -0.90381816 0.21311748 0.14374435 -348.13969 0 6700 -348.13969 -348.13969 -0.0042659073 -0.084749111 -0.048570142 0.12052153 -348.13969 0 6800 -348.13969 -348.13969 0.067970585 0.017020787 0.068447469 0.1184435 -348.13969 0 6900 -348.13969 -348.13969 0.035105103 0.069360481 0.027502986 0.0084518421 -348.13969 0 6990 -348.13969 -348.13969 0.0073363444 -0.0090506768 0.0036827303 0.02737698 -348.13969 0 Loop time of 11.0338 on 1 procs for 316 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 = -348.139687223 -348.139687273 -348.139687273 Force two-norm initial, final = 0.0015389 4.0826e-05 Force max component initial, final = 0.00110612 3.35048e-05 Final line search alpha, max atom move = 1 3.35048e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.354 | 10.354 | 10.354 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14447 | 0.14447 | 0.14447 | 0.0 | 1.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.01 Other | | 0.5339 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6990 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6990 -348.13976 -348.13976 0.12725745 1.0415813 -0.32907722 -0.33073173 -348.13976 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 6990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6990 -348.13976 -348.13976 0.12725745 1.0415813 -0.32907722 -0.33073173 -348.13976 0 7000 -348.13976 -348.13976 -0.22782673 -0.78323214 0.77525091 -0.67549896 -348.13976 0 7100 -348.13976 -348.13976 0.066506305 0.083644378 0.040194126 0.07568041 -348.13976 0 7200 -348.13976 -348.13976 0.009545543 -0.022430849 0.032420714 0.018646765 -348.13976 0 7300 -348.13976 -348.13976 0.018072779 0.0037830967 0.030146091 0.020289149 -348.13976 0 7400 -348.13976 -348.13976 -3.4414039e-05 -0.00045047147 0.00037791243 -3.0683073e-05 -348.13976 0 Loop time of 14.1972 on 1 procs for 410 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 = -348.139764628 -348.139764679 -348.139764679 Force two-norm initial, final = 0.00173757 9.74008e-07 Force max component initial, final = 0.00127472 5.51302e-07 Final line search alpha, max atom move = 1 5.51302e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19505 | 0.19505 | 0.19505 | 0.0 | 1.37 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.15 Other | | 0.608 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7680 ave 7680 max 7680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7400 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7400 -348.13971 -348.13971 0.094829911 -0.31479025 0.23516059 0.36411938 -348.13971 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 7400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7400 -348.13971 -348.13971 0.094829911 -0.31479025 0.23516059 0.36411938 -348.13971 0 7500 -348.13971 -348.13971 0.070090048 0.00061201542 0.0866578 0.12300033 -348.13971 0 7600 -348.13971 -348.13971 -0.030378812 -0.019016384 -0.034845852 -0.037274199 -348.13971 0 7670 -348.13971 -348.13971 -0.00021860458 -0.00094096718 -0.00080135446 0.0010865079 -348.13971 0 Loop time of 9.41117 on 1 procs for 270 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 = -348.139710364 -348.139710378 -348.139710378 Force two-norm initial, final = 0.000843708 2.97212e-06 Force max component initial, final = 0.000445621 1.3297e-06 Final line search alpha, max atom move = 1 1.3297e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7885 | 8.7885 | 8.7885 | 0.0 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16818 | 0.16818 | 0.16818 | 0.0 | 1.79 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.01 Other | | 0.4536 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7670 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7670 -348.13969 -348.13969 -0.21489551 -0.73767114 0.097511502 -0.0045269072 -348.13969 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 7670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7670 -348.13969 -348.13969 -0.21489551 -0.73767114 0.097511502 -0.0045269072 -348.13969 0 7700 -348.13969 -348.13969 0.051570248 -0.074448718 0.2466211 -0.017461639 -348.13969 0 7800 -348.13969 -348.13969 0.0019188544 0.0023485918 -0.017049952 0.020457923 -348.13969 0 7900 -348.13969 -348.13969 0.0032269194 0.0011928603 0.0028456896 0.0056422084 -348.13969 0 8000 -348.13969 -348.13969 0.00033092583 0.00033112955 0.00104739 -0.00038574207 -348.13969 0 8075 -348.13969 -348.13969 -4.4434867e-06 -5.1606208e-06 -4.9553805e-06 -3.2144588e-06 -348.13969 0 Loop time of 14.0228 on 1 procs for 405 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 = -348.139687261 -348.139687273 -348.139687273 Force two-norm initial, final = 0.00104082 1.15874e-07 Force max component initial, final = 0.000902786 2.83758e-08 Final line search alpha, max atom move = 1 2.83758e-08 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 93.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28473 | 0.28473 | 0.28473 | 0.0 | 2.03 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.16 Other | | 0.6088 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8075 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8075 -348.1397 -348.1397 -0.010677063 0.055720747 -0.038156242 -0.049595694 -348.1397 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 8075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8075 -348.1397 -348.1397 -0.010677063 0.055720747 -0.038156242 -0.049595694 -348.1397 0 8100 -348.1397 -348.1397 0.0027713309 -0.00071488615 -0.013472988 0.022501866 -348.1397 0 8200 -348.1397 -348.1397 0.017953945 0.005257604 0.032368062 0.016236171 -348.1397 0 8244 -348.1397 -348.1397 0.014476856 0.0012114224 0.02303448 0.019184665 -348.1397 0 Loop time of 5.86864 on 1 procs for 169 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 = -348.139695175 -348.139695188 -348.139695188 Force two-norm initial, final = 0.000526324 3.7799e-05 Force max component initial, final = 0.000190487 2.81904e-05 Final line search alpha, max atom move = 1 2.81904e-05 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5559 | 5.5559 | 5.5559 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097557 | 0.097557 | 0.097557 | 0.0 | 1.66 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.01 Other | | 0.2146 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8244 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8244 -348.13969 -348.13969 0.026349078 -0.050007238 0.059212439 0.069842032 -348.13969 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 8244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8244 -348.13969 -348.13969 0.026349078 -0.050007238 0.059212439 0.069842032 -348.13969 0 8300 -348.13969 -348.13969 0.012048254 0.055030406 0.0066277746 -0.025513417 -348.13969 0 8400 -348.13969 -348.13969 0.0016785965 -0.025608305 0.037045176 -0.0064010821 -348.13969 0 8500 -348.13969 -348.13969 0.00097345677 0.0012030694 0.00021035521 0.0015069457 -348.13969 0 8600 -348.13969 -348.13969 -6.897313e-06 -1.8991493e-06 -2.8974963e-06 -1.5895293e-05 -348.13969 0 8693 -348.13969 -348.13969 -1.2349118e-08 5.6271211e-09 -1.6019928e-08 -2.6654546e-08 -348.13969 0 Loop time of 14.6693 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139687359 -348.139687362 -348.139687362 Force two-norm initial, final = 0.000287908 1.47392e-10 Force max component initial, final = 9.82808e-05 3.50382e-11 Final line search alpha, max atom move = 1 3.50382e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.733 | 13.733 | 13.733 | 0.0 | 93.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27494 | 0.27494 | 0.27494 | 0.0 | 1.87 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.14 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.6392 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8693 -348.13969 -348.13969 -0.0011709528 -0.004617141 0.0020595847 -0.00095530201 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 8693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8693 -348.13969 -348.13969 -0.0011709528 -0.004617141 0.0020595847 -0.00095530201 -348.13969 0 8700 -348.13969 -348.13969 0.060051184 0.044171333 0.05836683 0.077615388 -348.13969 0 8800 -348.13969 -348.13969 0.0084739185 0.016865327 -0.016641108 0.025197536 -348.13969 0 8900 -348.13969 -348.13969 -0.0009547626 -0.0023962799 -0.00068119239 0.00021318451 -348.13969 0 9000 -348.13969 -348.13969 -2.8829436e-05 -9.085431e-06 -4.2579366e-05 -3.482351e-05 -348.13969 0 9099 -348.13969 -348.13969 3.4249209e-07 5.0002181e-07 4.3255206e-07 9.4902416e-08 -348.13969 0 Loop time of 13.2584 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13968727 -348.139687273 -348.139687273 Force two-norm initial, final = 0.000257969 8.48978e-10 Force max component initial, final = 9.1961e-05 6.11943e-10 Final line search alpha, max atom move = 1 6.11943e-10 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.00 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.01 Other | | 0.694 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9099 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9099 -348.13969 -348.13969 -0.014213575 0.041984047 -0.032057653 -0.052567118 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 9099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9099 -348.13969 -348.13969 -0.014213575 0.041984047 -0.032057653 -0.052567118 -348.13969 0 9100 -348.13969 -348.13969 0.20195856 -0.15886559 0.25685289 0.50788839 -348.13969 0 9200 -348.13969 -348.13969 0.0059609195 0.031405227 0.011678865 -0.025201333 -348.13969 0 9300 -348.13969 -348.13969 0.00013861443 0.0003618181 0.0060867301 -0.0060327049 -348.13969 0 9310 -348.13969 -348.13969 -0.00024984634 0.00075662062 -0.0039788226 0.0024726629 -348.13969 0 Loop time of 6.90286 on 1 procs for 211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139694916 -348.139694919 -348.139694919 Force two-norm initial, final = 0.000274056 5.90944e-06 Force max component initial, final = 9.72369e-05 4.86941e-06 Final line search alpha, max atom move = 1 4.86941e-06 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.535 | 6.535 | 6.535 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038514 | 0.038514 | 0.038514 | 0.0 | 0.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.01 Other | | 0.3286 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9310 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9310 -348.13969 -348.13969 0.0084910613 -0.026073982 0.01632573 0.035221435 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 9310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9310 -348.13969 -348.13969 0.0084910613 -0.026073982 0.01632573 0.035221435 -348.13969 0 9400 -348.13969 -348.13969 -1.6971261e-05 -0.00060348357 -0.00032057912 0.00087314891 -348.13969 0 9500 -348.13969 -348.13969 -7.3054134e-05 -5.2319066e-05 -8.8398056e-05 -7.844528e-05 -348.13969 0 9600 -348.13969 -348.13969 1.2971322e-07 -4.7732346e-07 1.2700584e-06 -4.0359531e-07 -348.13969 0 9700 -348.13969 -348.13969 -1.1203992e-08 -3.604851e-08 6.8178624e-09 -4.3813301e-09 -348.13969 0 9800 -348.13969 -348.13969 4.3613273e-09 1.1555031e-09 4.8867459e-09 7.0417329e-09 -348.13969 0 9819 -348.13969 -348.13969 5.7393329e-10 4.0427806e-10 -4.7318103e-10 1.7907028e-09 -348.13969 0 Loop time of 16.6997 on 1 procs for 509 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139690128 -348.139690129 -348.139690129 Force two-norm initial, final = 0.000141934 3.36617e-12 Force max component initial, final = 4.96598e-05 2.19152e-12 Final line search alpha, max atom move = 1 2.19152e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 93.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21883 | 0.21883 | 0.21883 | 0.0 | 1.31 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.8818 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9819 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9819 -348.13969 -348.13969 0.0054801655 -0.015180363 0.011775059 0.019845801 -348.13969 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 9819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9819 -348.13969 -348.13969 0.0054801655 -0.015180363 0.011775059 0.019845801 -348.13969 0 9900 -348.13969 -348.13969 -0.00047903015 -0.00093531414 3.2820958e-05 -0.00053459727 -348.13969 0 10000 -348.13969 -348.13969 -6.7619292e-08 -9.2007485e-07 -5.2117382e-07 1.2383908e-06 -348.13969 0 10100 -348.13969 -348.13969 -2.2987406e-08 -3.552884e-08 -1.8544884e-08 -1.4888493e-08 -348.13969 0 10146 -348.13969 -348.13969 8.6796839e-09 1.2750051e-08 1.1238702e-08 2.0502983e-09 -348.13969 0 Loop time of 10.7211 on 1 procs for 327 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139687272 -348.139687273 -348.139687273 Force two-norm initial, final = 0.000133441 2.17208e-11 Force max component initial, final = 4.77985e-05 1.56039e-11 Final line search alpha, max atom move = 1 1.56039e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.115 | 10.115 | 10.115 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19877 | 0.19877 | 0.19877 | 0.0 | 1.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.4061 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10146 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10146 -348.13969 -348.13969 0.0022194129 -0.0035301379 0.0032456222 0.0069427544 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 10146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10146 -348.13969 -348.13969 0.0022194129 -0.0035301379 0.0032456222 0.0069427544 -348.13969 0 10200 -348.13969 -348.13969 0.00038781274 0.0060189602 -0.001944871 -0.0029106509 -348.13969 0 10300 -348.13969 -348.13969 2.203263e-05 -2.7152225e-06 0.00010277946 -3.3966348e-05 -348.13969 0 10400 -348.13969 -348.13969 7.5286606e-07 -1.8396885e-06 1.1925484e-06 2.9057382e-06 -348.13969 0 10500 -348.13969 -348.13969 -2.5119652e-08 -3.0022228e-08 -2.5509889e-08 -1.982684e-08 -348.13969 0 10521 -348.13969 -348.13969 -4.4430698e-10 -2.9925749e-09 -1.9033816e-09 3.5630355e-09 -348.13969 0 Loop time of 12.2577 on 1 procs for 375 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13968635 -348.139686351 -348.139686351 Force two-norm initial, final = 0.000129365 9.05655e-12 Force max component initial, final = 4.61537e-05 4.36056e-12 Final line search alpha, max atom move = 1 4.36056e-12 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15034 | 0.15034 | 0.15034 | 0.0 | 1.23 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.01 Other | | 0.4465 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10521 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10521 -348.13969 -348.13969 -0.0010413616 0.008120058 -0.0052838322 -0.0059603107 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 10521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10521 -348.13969 -348.13969 -0.0010413616 0.008120058 -0.0052838322 -0.0059603107 -348.13969 0 10600 -348.13969 -348.13969 0.005696572 0.0052598019 0.0093195606 0.0025103534 -348.13969 0 10700 -348.13969 -348.13969 5.8830451e-05 -8.7353057e-06 0.00026306214 -7.7835477e-05 -348.13969 0 10764 -348.13969 -348.13969 9.1347553e-07 2.2583373e-06 -1.0661603e-06 1.5482497e-06 -348.13969 0 Loop time of 7.94585 on 1 procs for 243 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139687362 -348.139687362 -348.139687362 Force two-norm initial, final = 0.000129731 3.63493e-09 Force max component initial, final = 4.6801e-05 2.76383e-09 Final line search alpha, max atom move = 1 2.76383e-09 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5307 | 7.5307 | 7.5307 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 1.49 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.01 Other | | 0.2956 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10764 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10764 -348.13969 -348.13969 0.00093007736 -0.0055174543 0.0037097029 0.0045979835 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 10764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10764 -348.13969 -348.13969 0.00093007736 -0.0055174543 0.0037097029 0.0045979835 -348.13969 0 10800 -348.13969 -348.13969 0.00015670863 0.0062447473 -0.0037190848 -0.0020555366 -348.13969 0 10900 -348.13969 -348.13969 -8.5535471e-07 -2.5214227e-06 1.1830073e-06 -1.2276487e-06 -348.13969 0 10992 -348.13969 -348.13969 1.3051246e-08 -1.0935743e-09 -9.405522e-09 4.9652834e-08 -348.13969 0 Loop time of 7.46134 on 1 procs for 228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686615 -348.139686615 -348.139686615 Force two-norm initial, final = 6.52624e-05 6.23486e-11 Force max component initial, final = 2.36066e-05 6.07668e-11 Final line search alpha, max atom move = 1 6.07668e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9446 | 6.9446 | 6.9446 | 0.0 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12951 | 0.12951 | 0.12951 | 0.0 | 1.74 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.00 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.01 Other | | 0.3865 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10992 -348.13969 -348.13969 0.00011398661 -0.0026071612 0.0015783992 0.0013707219 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 10992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10992 -348.13969 -348.13969 0.00011398661 -0.0026071612 0.0015783992 0.0013707219 -348.13969 0 11000 -348.13969 -348.13969 0.0040872068 -0.020330697 0.053437545 -0.020845228 -348.13969 0 11100 -348.13969 -348.13969 5.4183573e-06 4.4749181e-05 -7.0914326e-06 -2.1402677e-05 -348.13969 0 11200 -348.13969 -348.13969 1.424194e-07 4.3538657e-07 -3.84381e-07 3.7625262e-07 -348.13969 0 11300 -348.13969 -348.13969 2.2059076e-09 3.4204919e-09 1.6672117e-09 1.5300192e-09 -348.13969 0 11352 -348.13969 -348.13969 -9.95977e-10 4.1594115e-09 -2.1430159e-09 -5.0043266e-09 -348.13969 0 Loop time of 11.7591 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686351 -348.139686351 -348.139686351 Force two-norm initial, final = 6.46092e-05 9.1905e-12 Force max component initial, final = 2.31954e-05 6.12446e-12 Final line search alpha, max atom move = 1 6.12446e-12 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19365 | 0.19365 | 0.19365 | 0.0 | 1.65 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.01 Other | | 0.5404 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11352 -348.13969 -348.13969 -0.00070121945 0.00030539822 -0.00055395463 -0.001855102 -348.13969 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 11352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11352 -348.13969 -348.13969 -0.00070121945 0.00030539822 -0.00055395463 -0.001855102 -348.13969 0 11400 -348.13969 -348.13969 -0.0073012844 -0.0086377701 -0.01848792 0.0052218366 -348.13969 0 11500 -348.13969 -348.13969 7.0788352e-06 7.5390632e-06 5.6003264e-06 8.097116e-06 -348.13969 0 11600 -348.13969 -348.13969 -1.5575721e-07 -1.4006378e-07 -7.4271336e-08 -2.529365e-07 -348.13969 0 11663 -348.13969 -348.13969 4.8355017e-09 3.3094093e-09 4.1243911e-09 7.0727047e-09 -348.13969 0 Loop time of 10.1669 on 1 procs for 311 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13968657 -348.13968657 -348.13968657 Force two-norm initial, final = 6.45165e-05 1.0986e-11 Force max component initial, final = 2.28707e-05 8.65581e-12 Final line search alpha, max atom move = 1 8.65581e-12 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6919 | 9.6919 | 9.6919 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12468 | 0.12468 | 0.12468 | 0.0 | 1.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.01 Other | | 0.3493 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11663 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11663 -348.13969 -348.13969 0.00045273506 -0.00051761409 0.00054419374 0.0013316255 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 11663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11663 -348.13969 -348.13969 0.00045273506 -0.00051761409 0.00054419374 0.0013316255 -348.13969 0 11700 -348.13969 -348.13969 -0.00060547744 -0.00090344844 -0.00067181821 -0.00024116568 -348.13969 0 11747 -348.13969 -348.13969 0.00019721868 0.00018276407 3.0493501e-05 0.00037839846 -348.13969 0 Loop time of 2.75609 on 1 procs for 84 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.1396864 -348.1396864 -348.1396864 Force two-norm initial, final = 3.22909e-05 5.16659e-07 Force max component initial, final = 1.14869e-05 4.63096e-07 Final line search alpha, max atom move = 1 4.63096e-07 Iterations, force evaluations = 84 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5856 | 2.5856 | 2.5856 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068185 | 0.068185 | 0.068185 | 0.0 | 2.47 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Other | | 0.102 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11747 -348.13969 -348.13969 0.00044615086 0.00039328531 4.1592884e-05 0.00090357439 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 11747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11747 -348.13969 -348.13969 0.00044615086 0.00039328531 4.1592884e-05 0.00090357439 -348.13969 0 11800 -348.13969 -348.13969 -0.00027476369 -3.3338346e-05 5.7154265e-05 -0.00084810699 -348.13969 0 11900 -348.13969 -348.13969 -3.7532962e-06 -1.1075015e-05 -1.8387324e-06 1.6538591e-06 -348.13969 0 11969 -348.13969 -348.13969 2.3934023e-09 2.9274965e-09 1.7255379e-10 4.0801565e-09 -348.13969 0 Loop time of 7.2523 on 1 procs for 222 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686351 -348.139686351 -348.139686351 Force two-norm initial, final = 3.22618e-05 9.63316e-12 Force max component initial, final = 1.14448e-05 4.99343e-12 Final line search alpha, max atom move = 1 4.99343e-12 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7179 | 6.7179 | 6.7179 | 0.0 | 92.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14128 | 0.14128 | 0.14128 | 0.0 | 1.95 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.00 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.01 Other | | 0.3925 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11969 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11969 -348.13969 -348.13969 4.5136513e-05 0.0009386627 -0.00052199072 -0.00028126244 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 11969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11969 -348.13969 -348.13969 4.5136513e-05 0.0009386627 -0.00052199072 -0.00028126244 -348.13969 0 12000 -348.13969 -348.13969 0.00016312741 -0.00040944245 7.9602371e-05 0.00081922232 -348.13969 0 12100 -348.13969 -348.13969 1.5579955e-06 -7.6625345e-06 -5.5423487e-06 1.787887e-05 -348.13969 0 12193 -348.13969 -348.13969 1.964859e-08 3.4122058e-08 2.8947762e-09 2.1928934e-08 -348.13969 0 Loop time of 7.29425 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686422 -348.139686422 -348.139686422 Force two-norm initial, final = 3.22665e-05 5.22352e-11 Force max component initial, final = 1.15462e-05 4.17597e-11 Final line search alpha, max atom move = 1 4.17597e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9634 | 6.9634 | 6.9634 | 0.0 | 95.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 0.54 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.01 Other | | 0.2908 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12193 -348.13969 -348.13969 2.9828155e-06 -0.0005605259 0.00032780178 0.00024167256 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 12193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12193 -348.13969 -348.13969 2.9828155e-06 -0.0005605259 0.00032780178 0.00024167256 -348.13969 0 12200 -348.13969 -348.13969 0.0020788635 0.0030003464 -0.0015107884 0.0047470325 -348.13969 0 12215 -348.13969 -348.13969 0.00015909486 0.0063746712 -0.0013445081 -0.0045528786 -348.13969 0 Loop time of 0.729743 on 1 procs for 22 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686371 -348.139686371 -348.139686371 Force two-norm initial, final = 1.61417e-05 9.7568e-06 Force max component initial, final = 5.78598e-06 7.80153e-06 Final line search alpha, max atom move = 1 7.80153e-06 Iterations, force evaluations = 22 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6815 | 0.6815 | 0.6815 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.26 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 4.9591e-05 | 4.9591e-05 | 4.9591e-05 | 0.0 | 0.01 Other | | 0.04624 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12215 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12215 -348.13969 -348.13969 0.00011111119 0.0059961359 -0.001149974 -0.0045128284 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 12215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12215 -348.13969 -348.13969 0.00011111119 0.0059961359 -0.001149974 -0.0045128284 -348.13969 0 12300 -348.13969 -348.13969 -5.4912347e-07 3.73441e-06 -1.2164491e-05 6.7827101e-06 -348.13969 0 12323 -348.13969 -348.13969 -5.5740453e-07 -1.0894592e-06 1.2440435e-06 -1.8267979e-06 -348.13969 0 Loop time of 3.55555 on 1 procs for 108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686351 -348.139686351 -348.139686351 Force two-norm initial, final = 1.8624e-05 7.43029e-09 Force max component initial, final = 7.33827e-06 2.2357e-09 Final line search alpha, max atom move = 1 2.2357e-09 Iterations, force evaluations = 108 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3726 | 3.3726 | 3.3726 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066354 | 0.066354 | 0.066354 | 0.0 | 1.87 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Other | | 0.1163 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12323 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12323 -348.13969 -348.13969 -9.9493222e-05 -0.00019758013 6.2497773e-05 -0.00016339731 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 12323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12323 -348.13969 -348.13969 -9.9493222e-05 -0.00019758013 6.2497773e-05 -0.00016339731 -348.13969 0 12373 -348.13969 -348.13969 3.3253985e-05 3.939007e-05 2.5768871e-05 3.4603013e-05 -348.13969 0 Loop time of 1.65233 on 1 procs for 50 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.13968636 -348.13968636 -348.13968636 Force two-norm initial, final = 1.61217e-05 8.90754e-08 Force max component initial, final = 5.73484e-06 4.82069e-08 Final line search alpha, max atom move = 1 4.82069e-08 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5542 | 1.5542 | 1.5542 | 0.0 | 94.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042715 | 0.0042715 | 0.0042715 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Other | | 0.09378 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12373 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12373 -348.13969 -348.13969 8.9104389e-05 0.00011482796 1.1842601e-05 0.0001406426 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 12373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12373 -348.13969 -348.13969 8.9104389e-05 0.00011482796 1.1842601e-05 0.0001406426 -348.13969 0 12400 -348.13969 -348.13969 -1.0367778e-05 0.00021067035 0.00015383683 -0.00039561051 -348.13969 0 12412 -348.13969 -348.13969 6.9150657e-06 4.1491673e-05 1.2805408e-05 -3.3551884e-05 -348.13969 0 Loop time of 1.29357 on 1 procs for 39 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 = -348.139686352 -348.139686352 -348.139686352 Force two-norm initial, final = 8.05766e-06 2.1253e-07 Force max component initial, final = 2.86283e-06 7.42666e-08 Final line search alpha, max atom move = 0.5 3.71333e-08 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039973 | 0.039973 | 0.039973 | 0.0 | 3.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Other | | 0.03 | | | 2.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12412 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.446 | 3.446 | 3.446 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12412 -348.13969 -348.13969 5.0028541e-05 0.00016243664 -3.4437742e-05 2.2086727e-05 -348.13969 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: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 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 : 12412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.571 | 4.571 | 4.571 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12412 -348.13969 -348.13969 5.0028541e-05 0.00016243664 -3.4437742e-05 2.2086727e-05 -348.13969 0 12500 -348.13969 -348.13969 -2.001959e-06 -2.8700071e-06 -1.4522579e-06 -1.6836121e-06 -348.13969 0 12505 -348.13969 -348.13969 -8.5459566e-07 -5.4805123e-06 3.2612668e-06 -3.445414e-07 -348.13969 0 Loop time of 3.06023 on 1 procs for 93 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -348.139686351 -348.139686351 -348.139686351 Force two-norm initial, final = 8.06348e-06 7.86234e-09 Force max component initial, final = 2.87056e-06 6.70723e-09 Final line search alpha, max atom move = 1 6.70723e-09 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8698 | 2.8698 | 2.8698 | 0.0 | 93.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069229 | 0.069229 | 0.069229 | 0.0 | 2.26 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Other | | 0.1209 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52171 ave 52171 max 52171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52171 Ave neighs/atom = 449.75 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:07:14 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 ***********************************************************